Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768102010273/sn0021sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00210.7cad4sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00210.8cad4sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00211.8d3sup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002111.57splitsup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002111.57d3sup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002111.57d3a2sup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002111.7d3sup8.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002112.8d3sup9.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002112.8d3a2.sup10.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002112.8d3splitsup11.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002113.1d3sup12.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002113.1d3splitsup13.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002114.4d3sup14.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002114.4d3a2sup15.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002114.4d3splitsup16.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002115.6d3sup17.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002115.6d3splitsup18.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002116.7d3sup19.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002116.7d3a2sup20.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002116.7d3splitsup21.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002118.5d3sup22.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002118.5d3a2sup23.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002118.5d3splitsup24.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00212.3d3sup25.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002121.85splitsup26.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002121.85d3sup27.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002121.85d3a2sup28.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002122.85d3sup29.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002122.85splitsup30.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn002122.85d3a3sup31.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00213.3cad4sup32.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00213d3sup33.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00214.5d3sup34.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00214.8d3sup35.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00215.1cad4sup36.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00215.2cad4sup37.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00216.1cad4sup38.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00216.64cad4sup39.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00216.8.cad4sup40.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00217.4d3sup41.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00217.7d3sup42.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00217.8cad4sup43.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00218.15cad4sup44.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00219.5d3sup45.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00219.67d3sup46.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768102010273/sn00219.9d3sup47.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768102010273/sn0021sup48.pdf |
For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).
Ga5.54La3O14Ta0.46 | V = 298.8 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.213 Å | Dx = 6.170 Mg m−3 |
b = 8.213 Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.115 Å | µ = 27.02 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.077 |
Graphite monochromator | θmax = 27.9°, θmin = 2.9° |
1967 measured reflections | h = −10→10 |
367 independent reflections | k = −10→10 |
367 reflections with I > 2σ(I) | l = −5→5 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.042 | (Δ/σ)max < 0.001 |
wR(F2) = 0.097 | Δρmax = 1.55 e Å−3 |
S = 0.95 | Δρmin = −1.48 e Å−3 |
367 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.127 (13) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.10 (5) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 298.8 Å3 |
?, ? | Z = 1 |
a = 8.213 Å | Mo Kα radiation |
b = 8.213 Å | µ = 27.02 mm−1 |
c = 5.115 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1967 measured reflections | 367 reflections with I > 2σ(I) |
367 independent reflections | Rint = 0.077 |
R[F2 > 2σ(F2)] = 0.042 | 0 restraints |
wR(F2) = 0.097 | Δρmax = 1.55 e Å−3 |
S = 0.95 | Δρmin = −1.48 e Å−3 |
367 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: −0.10 (5) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.42586 (11) | 0.0000 | 0.0000 | 0.0201 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0195 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0195 (6) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.4687 (6) | 0.0189 (7) | |
Ga3 | 0.7618 (2) | 0.0000 | 0.5000 | 0.0202 (6) | |
O1 | 0.3333 | −0.3333 | 0.176 (4) | 0.025 (4) | |
O2 | 0.4518 (14) | 0.3056 (16) | 0.296 (3) | 0.033 (3) | |
O3 | 0.2171 (13) | 0.0731 (14) | −0.243 (2) | 0.031 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0213 (5) | 0.0199 (6) | 0.0186 (10) | 0.0099 (3) | 0.00050 (17) | 0.0010 (3) |
Ga1 | 0.0207 (7) | 0.0207 (7) | 0.0171 (15) | 0.0103 (3) | 0.000 | 0.000 |
Ta | 0.0207 (7) | 0.0207 (7) | 0.0171 (15) | 0.0103 (3) | 0.000 | 0.000 |
Ga2 | 0.0208 (8) | 0.0208 (8) | 0.0151 (17) | 0.0104 (4) | 0.000 | 0.000 |
Ga3 | 0.0204 (7) | 0.0212 (11) | 0.0192 (17) | 0.0106 (6) | −0.0024 (4) | −0.0049 (7) |
O1 | 0.028 (5) | 0.028 (5) | 0.018 (13) | 0.014 (2) | 0.000 | 0.000 |
O2 | 0.016 (4) | 0.042 (6) | 0.040 (10) | 0.014 (4) | 0.002 (4) | 0.013 (5) |
O3 | 0.023 (4) | 0.028 (5) | 0.045 (7) | 0.015 (3) | 0.006 (5) | 0.013 (5) |
La—O3 | 2.424 (9) | Ta—O3vii | 2.004 (10) |
La—O3i | 2.424 (9) | Ta—O3 | 2.004 (10) |
La—O2ii | 2.440 (13) | Ta—O3viii | 2.004 (10) |
La—O2iii | 2.440 (13) | Ta—O3ix | 2.004 (10) |
La—O1 | 2.608 (7) | Ta—Lavii | 3.4976 (9) |
La—O1iv | 2.608 (7) | Ta—Laix | 3.4976 (9) |
La—O2i | 2.847 (12) | Ga2—O1x | 1.82 (2) |
La—O2 | 2.847 (12) | Ga2—O2 | 1.882 (10) |
La—Ga2v | 3.426 (2) | Ga2—O2iii | 1.882 (10) |
La—Ga2 | 3.426 (2) | Ga2—O2xi | 1.882 (11) |
La—Ta | 3.4976 (9) | Ga2—Laiv | 3.426 (2) |
La—Ga1 | 3.4976 (9) | Ga2—Laxi | 3.426 (2) |
Ga1—O3i | 2.004 (10) | Ga3—O3ii | 1.833 (10) |
Ga1—O3vi | 2.004 (10) | Ga3—O3xii | 1.833 (10) |
Ga1—O3vii | 2.004 (10) | Ga3—O2iii | 1.871 (11) |
Ga1—O3 | 2.004 (10) | Ga3—O2xiii | 1.871 (11) |
Ga1—O3viii | 2.004 (10) | O1—Ga2xiv | 1.82 (2) |
Ga1—O3ix | 2.004 (10) | O1—Laxv | 2.608 (7) |
Ga1—Lavii | 3.4976 (9) | O1—Lav | 2.608 (7) |
Ga1—Laix | 3.4976 (9) | O2—Ga3xi | 1.871 (11) |
Ta—O3i | 2.004 (10) | O2—Laxi | 2.440 (13) |
Ta—O3vi | 2.004 (10) | O3—Ga3xvi | 1.833 (10) |
O3—La—O3i | 67.6 (5) | O3ix—Ga1—Laix | 42.3 (3) |
O3—La—O2ii | 108.6 (4) | Lavii—Ga1—Laix | 120.0 |
O3i—La—O2ii | 140.7 (4) | O3i—Ga1—La | 42.3 (3) |
O3—La—O2iii | 140.7 (4) | O3vi—Ga1—La | 126.5 (3) |
O3i—La—O2iii | 108.6 (4) | O3vii—Ga1—La | 98.4 (3) |
O2ii—La—O2iii | 97.7 (5) | O3—Ga1—La | 42.3 (3) |
O3—La—O1 | 124.5 (3) | O3viii—Ga1—La | 126.5 (3) |
O3i—La—O1 | 79.8 (3) | O3ix—Ga1—La | 98.4 (3) |
O2ii—La—O1 | 70.9 (4) | Lavii—Ga1—La | 120.0 |
O2iii—La—O1 | 91.1 (3) | Laix—Ga1—La | 120.0 |
O3—La—O1iv | 79.7 (3) | O3i—Ta—O3vi | 163.3 (6) |
O3i—La—O1iv | 124.5 (3) | O3i—Ta—O3vii | 107.0 (6) |
O2ii—La—O1iv | 91.1 (3) | O3vi—Ta—O3vii | 85.5 (4) |
O2iii—La—O1iv | 70.9 (4) | O3i—Ta—O3 | 84.5 (6) |
O1—La—O1iv | 153.00 (8) | O3vi—Ta—O3 | 85.5 (4) |
O3—La—O2i | 65.6 (4) | O3vii—Ta—O3 | 85.5 (4) |
O3i—La—O2i | 78.8 (4) | O3i—Ta—O3viii | 85.5 (4) |
O2ii—La—O2i | 65.5 (4) | O3vi—Ta—O3viii | 107.0 (6) |
O2iii—La—O2i | 153.72 (17) | O3vii—Ta—O3viii | 84.5 (6) |
O1—La—O2i | 64.9 (4) | O3—Ta—O3viii | 163.3 (6) |
O1iv—La—O2i | 126.6 (4) | O3i—Ta—O3ix | 85.5 (4) |
O3—La—O2 | 78.8 (4) | O3vi—Ta—O3ix | 84.5 (6) |
O3i—La—O2 | 65.6 (4) | O3vii—Ta—O3ix | 163.3 (6) |
O2ii—La—O2 | 153.72 (17) | O3—Ta—O3ix | 107.0 (6) |
O2iii—La—O2 | 65.5 (4) | O3viii—Ta—O3ix | 85.5 (4) |
O1—La—O2 | 126.6 (4) | O3i—Ta—Lavii | 98.4 (3) |
O1iv—La—O2 | 64.8 (4) | O3vi—Ta—Lavii | 98.4 (3) |
O2i—La—O2 | 137.1 (4) | O3vii—Ta—Lavii | 42.3 (3) |
O3—La—Ga2v | 86.4 (3) | O3—Ta—Lavii | 126.5 (3) |
O3i—La—Ga2v | 111.0 (3) | O3viii—Ta—Lavii | 42.3 (3) |
O2ii—La—Ga2v | 32.2 (2) | O3ix—Ta—Lavii | 126.5 (3) |
O2iii—La—Ga2v | 127.8 (2) | O3i—Ta—Laix | 126.5 (3) |
O1—La—Ga2v | 64.6 (4) | O3vi—Ta—Laix | 42.3 (3) |
O1iv—La—Ga2v | 110.3 (4) | O3vii—Ta—Laix | 126.5 (3) |
O2i—La—Ga2v | 33.3 (2) | O3—Ta—Laix | 98.4 (3) |
O2—La—Ga2v | 165.0 (2) | O3viii—Ta—Laix | 98.4 (3) |
O3—La—Ga2 | 111.0 (3) | O3ix—Ta—Laix | 42.3 (3) |
O3i—La—Ga2 | 86.4 (3) | Lavii—Ta—Laix | 120.0 |
O2ii—La—Ga2 | 127.8 (2) | O3i—Ta—La | 42.3 (3) |
O2iii—La—Ga2 | 32.2 (2) | O3vi—Ta—La | 126.5 (3) |
O1—La—Ga2 | 110.3 (4) | O3vii—Ta—La | 98.4 (3) |
O1iv—La—Ga2 | 64.6 (4) | O3—Ta—La | 42.3 (3) |
O2i—La—Ga2 | 165.0 (2) | O3viii—Ta—La | 126.5 (3) |
O2—La—Ga2 | 33.3 (2) | O3ix—Ta—La | 98.4 (3) |
Ga2v—La—Ga2 | 159.53 (3) | Lavii—Ta—La | 120.0 |
O3—La—Ta | 33.8 (3) | Laix—Ta—La | 120.0 |
O3i—La—Ta | 33.8 (3) | O1x—Ga2—O2 | 118.0 (4) |
O2ii—La—Ta | 131.1 (3) | O1x—Ga2—O2iii | 118.0 (4) |
O2iii—La—Ta | 131.1 (3) | O2—Ga2—O2iii | 99.8 (5) |
O1—La—Ta | 103.50 (4) | O1x—Ga2—O2xi | 118.0 (4) |
O1iv—La—Ta | 103.50 (4) | O2—Ga2—O2xi | 99.8 (5) |
O2i—La—Ta | 68.54 (19) | O2iii—Ga2—O2xi | 99.8 (5) |
O2—La—Ta | 68.54 (19) | O1x—Ga2—La | 134.40 (4) |
Ga2v—La—Ta | 100.237 (15) | O2—Ga2—La | 56.2 (4) |
Ga2—La—Ta | 100.237 (15) | O2iii—Ga2—La | 43.7 (4) |
O3—La—Ga1 | 33.8 (3) | O2xi—Ga2—La | 107.2 (4) |
O3i—La—Ga1 | 33.8 (3) | O1x—Ga2—Laiv | 134.40 (4) |
O2ii—La—Ga1 | 131.1 (3) | O2—Ga2—Laiv | 107.2 (4) |
O2iii—La—Ga1 | 131.1 (3) | O2iii—Ga2—Laiv | 56.2 (4) |
O1—La—Ga1 | 103.50 (4) | O2xi—Ga2—Laiv | 43.7 (4) |
O1iv—La—Ga1 | 103.50 (4) | La—Ga2—Laiv | 76.45 (6) |
O2i—La—Ga1 | 68.54 (19) | O1x—Ga2—Laxi | 134.40 (4) |
O2—La—Ga1 | 68.54 (19) | O2—Ga2—Laxi | 43.7 (4) |
Ga2v—La—Ga1 | 100.237 (15) | O2iii—Ga2—Laxi | 107.2 (4) |
Ga2—La—Ga1 | 100.237 (15) | O2xi—Ga2—Laxi | 56.2 (4) |
Ta—La—Ga1 | 0.0 | La—Ga2—Laxi | 76.45 (6) |
O3i—Ga1—O3vi | 163.3 (6) | Laiv—Ga2—Laxi | 76.45 (6) |
O3i—Ga1—O3vii | 107.0 (6) | O3ii—Ga3—O3xii | 130.7 (6) |
O3vi—Ga1—O3vii | 85.5 (4) | O3ii—Ga3—O2iii | 99.7 (5) |
O3i—Ga1—O3 | 84.5 (6) | O3xii—Ga3—O2iii | 110.2 (5) |
O3vi—Ga1—O3 | 85.5 (4) | O3ii—Ga3—O2xiii | 110.2 (5) |
O3vii—Ga1—O3 | 85.5 (4) | O3xii—Ga3—O2xiii | 99.7 (5) |
O3i—Ga1—O3viii | 85.5 (4) | O2iii—Ga3—O2xiii | 103.8 (7) |
O3vi—Ga1—O3viii | 107.0 (6) | Ga2xiv—O1—Laxv | 110.2 (4) |
O3vii—Ga1—O3viii | 84.5 (6) | Ga2xiv—O1—La | 110.2 (4) |
O3—Ga1—O3viii | 163.3 (6) | Laxv—O1—La | 108.7 (4) |
O3i—Ga1—O3ix | 85.5 (4) | Ga2xiv—O1—Lav | 110.2 (4) |
O3vi—Ga1—O3ix | 84.5 (6) | Laxv—O1—Lav | 108.7 (4) |
O3vii—Ga1—O3ix | 163.3 (6) | La—O1—Lav | 108.7 (4) |
O3—Ga1—O3ix | 107.0 (6) | Ga3xi—O2—Ga2 | 117.3 (7) |
O3viii—Ga1—O3ix | 85.5 (4) | Ga3xi—O2—Laxi | 121.0 (5) |
O3i—Ga1—Lavii | 98.4 (3) | Ga2—O2—Laxi | 104.1 (5) |
O3vi—Ga1—Lavii | 98.4 (3) | Ga3xi—O2—La | 113.0 (5) |
O3vii—Ga1—Lavii | 42.3 (3) | Ga2—O2—La | 90.5 (4) |
O3—Ga1—Lavii | 126.5 (3) | Laxi—O2—La | 106.4 (5) |
O3viii—Ga1—Lavii | 42.3 (3) | Ga3xvi—O3—Ta | 114.0 (5) |
O3ix—Ga1—Lavii | 126.5 (3) | Ga3xvi—O3—Ga1 | 114.0 (5) |
O3i—Ga1—Laix | 126.5 (3) | Ta—O3—Ga1 | 0.0 |
O3vi—Ga1—Laix | 42.3 (3) | Ga3xvi—O3—La | 137.2 (5) |
O3vii—Ga1—Laix | 126.5 (3) | Ta—O3—La | 103.9 (4) |
O3—Ga1—Laix | 98.4 (3) | Ga1—O3—La | 103.9 (4) |
O3viii—Ga1—Laix | 98.4 (3) |
Symmetry codes: (i) x−y, −y, −z; (ii) −x+1, −x+y, −z; (iii) −y+1, x−y, z; (iv) y+1, x, −z; (v) y, x−1, −z; (vi) −y, x−y, z; (vii) −x+y, −x, z; (viii) −x, −x+y, −z; (ix) y, x, −z; (x) y+1, x, −z+1; (xi) −x+y+1, −x+1, z; (xii) −y+1, x−y, z+1; (xiii) −x+1, −x+y, −z+1; (xiv) y, x−1, −z+1; (xv) −x+y+1, −x, z; (xvi) −x+y+1, −x+1, z−1. |
Ga5.50La3Nb0.50O14 | V = 298.5 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.202 Å | Dx = 5.957 Mg m−3 |
b = 8.202 Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.123 Å | µ = 23.23 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.055 |
Graphite monochromator | θmax = 31.9°, θmin = 2.9° |
1587 measured reflections | h = −12→12 |
424 independent reflections | k = −11→11 |
417 reflections with I > 2σ(I) | l = −4→4 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.033 | (Δ/σ)max < 0.001 |
wR(F2) = 0.110 | Δρmax = 1.77 e Å−3 |
S = 1.05 | Δρmin = −0.91 e Å−3 |
424 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.098 (12) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.01 (10) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 298.5 Å3 |
?, ? | Z = 1 |
a = 8.202 Å | Mo Kα radiation |
b = 8.202 Å | µ = 23.23 mm−1 |
c = 5.123 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1587 measured reflections | 417 reflections with I > 2σ(I) |
424 independent reflections | Rint = 0.055 |
R[F2 > 2σ(F2)] = 0.033 | 0 restraints |
wR(F2) = 0.110 | Δρmax = 1.77 e Å−3 |
S = 1.05 | Δρmin = −0.91 e Å−3 |
424 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.01 (10) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42528 (12) | 0.0000 | 0.0000 | 0.0227 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0235 (10) | 0.50 |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0235 (10) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4693 (8) | 0.0228 (9) | |
Ga3 | −0.7624 (2) | 0.0000 | −0.5000 | 0.0239 (6) | |
O1 | −0.3333 | 0.3333 | 0.182 (5) | 0.024 (5) | |
O2 | −0.4557 (14) | −0.3083 (14) | 0.300 (3) | 0.034 (4) | |
O3 | −0.2128 (13) | −0.0708 (18) | −0.240 (3) | 0.032 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0198 (4) | 0.0190 (5) | 0.0291 (10) | 0.0095 (3) | 0.0000 (2) | 0.0000 (5) |
Ga1 | 0.0206 (10) | 0.0206 (10) | 0.029 (3) | 0.0103 (5) | 0.000 | 0.000 |
Nb | 0.0206 (10) | 0.0206 (10) | 0.029 (3) | 0.0103 (5) | 0.000 | 0.000 |
Ga2 | 0.0198 (8) | 0.0198 (8) | 0.029 (3) | 0.0099 (4) | 0.000 | 0.000 |
Ga3 | 0.0196 (7) | 0.0209 (9) | 0.032 (2) | 0.0105 (5) | 0.0023 (4) | 0.0045 (8) |
O1 | 0.019 (4) | 0.019 (4) | 0.034 (17) | 0.009 (2) | 0.000 | 0.000 |
O2 | 0.021 (5) | 0.025 (5) | 0.056 (12) | 0.010 (4) | 0.000 (5) | −0.006 (5) |
O3 | 0.019 (4) | 0.043 (7) | 0.043 (12) | 0.022 (4) | −0.015 (5) | −0.022 (6) |
La—O3 | 2.430 (10) | O2—O3xiii | 3.070 (19) |
La—O3i | 2.430 (10) | O2—O1x | 3.12 (3) |
La—O2ii | 2.440 (14) | O2—O3 | 3.40 (2) |
La—O2iii | 2.440 (14) | O2—O1xliv | 3.601 (11) |
La—O1 | 2.617 (8) | O2—O2vii | 3.72 (3) |
La—O1iv | 2.617 (8) | O2—Ga2xv | 3.741 (12) |
La—O2 | 2.861 (13) | O2—O3xlv | 3.944 (14) |
La—O2i | 2.861 (13) | O2—Laxii | 4.057 (17) |
La—Ga2 | 3.430 (3) | O2—Ga3iv | 4.269 (11) |
La—Ga2v | 3.430 (3) | O2—Ga3v | 4.282 (11) |
La—Nb | 3.4882 (10) | O2—Laxiii | 4.323 (16) |
La—Ga1 | 3.4882 (10) | O2—Laiv | 4.350 (12) |
Ga1—O3vi | 1.972 (10) | O2—O3xii | 4.348 (15) |
Ga1—O3vii | 1.972 (10) | O2—Ga3xi | 4.392 (17) |
Ga1—O3viii | 1.972 (10) | O2—Ga3xiii | 4.487 (11) |
Ga1—O3 | 1.972 (10) | O2—O3xlvi | 4.491 (19) |
Ga1—O3i | 1.972 (10) | O2—Ga2xx | 4.559 (18) |
Ga1—O3ix | 1.972 (10) | O2—Lavii | 4.565 (11) |
Ga1—Lavii | 3.4881 (10) | O2—O3xi | 4.584 (17) |
Ga1—Laix | 3.4882 (10) | O2—O2xxv | 4.628 (16) |
Ga1—O2vii | 3.643 (12) | O2—O2xlvii | 4.628 (16) |
Ga1—O2vi | 3.643 (12) | O2—O3vi | 4.721 (16) |
Ga1—O2 | 3.643 (12) | O2—O2xxiv | 4.84 (2) |
Nb—O3vi | 1.972 (10) | O2—O3viii | 4.853 (13) |
Nb—O3vii | 1.972 (10) | O2—Ga1xiii | 4.876 (15) |
Nb—O3viii | 1.972 (10) | O2—Nbxiii | 4.876 (15) |
Nb—O3 | 1.972 (10) | O2—Ga2xxiii | 4.982 (11) |
Nb—O3i | 1.972 (10) | O2—Ga3xlviii | 5.030 (11) |
Nb—O3ix | 1.972 (10) | O2—Ga3xlix | 5.040 (11) |
Nb—Lavii | 3.4881 (10) | O2—O2xx | 5.1230 |
Nb—Laix | 3.4882 (10) | O2—O2xiii | 5.1230 |
Nb—O2vii | 3.643 (12) | O2—O2xlv | 5.16 (2) |
Nb—O2vi | 3.643 (12) | O2—O2iii | 5.16 (2) |
Nb—O2 | 3.643 (12) | O2—O3xxxiv | 5.186 (15) |
Ga2—O1x | 1.79 (2) | O2—O3xiv | 5.271 (15) |
Ga2—O2xi | 1.853 (12) | O2—Ga2vii | 5.303 (15) |
Ga2—O2 | 1.853 (12) | O2—O2i | 5.35 (3) |
Ga2—O2ii | 1.853 (12) | O2—O2l | 5.333 (17) |
Ga2—O1iv | 3.33 (2) | O2—O2li | 5.333 (17) |
Ga2—Laxi | 3.430 (3) | O2—O3ix | 5.386 (15) |
Ga2—Laiv | 3.430 (3) | O2—Ga1lii | 5.399 (11) |
Ga2—O3xii | 3.562 (10) | O2—Nblii | 5.399 (11) |
Ga2—O3xiii | 3.562 (10) | O2—O3liii | 5.389 (16) |
Ga2—O3xiv | 3.562 (10) | O2—Lax | 5.425 (14) |
Ga2—O2xv | 3.741 (12) | O2—O3ii | 5.468 (18) |
Ga3—O3ii | 1.844 (12) | O2—O3iv | 5.487 (15) |
Ga3—O3xvi | 1.845 (12) | O2—O3iii | 5.582 (16) |
Ga3—O2xvii | 1.884 (13) | O2—Laxv | 5.599 (14) |
Ga3—O2iii | 1.884 (13) | O2—O3xv | 5.60 (2) |
Ga3—O3xviii | 2.608 (14) | O2—O3xxiv | 5.61 (2) |
Ga3—O3xix | 2.608 (14) | O2—O1xlviii | 5.74 (2) |
Ga3—O1xx | 3.591 (11) | O2—O2ix | 5.722 (18) |
Ga3—O1iv | 3.591 (11) | O2—O2vi | 5.722 (18) |
Ga3—O3xxi | 3.689 (10) | O2—O2liii | 5.80 (2) |
Ga3—O3xxii | 3.689 (10) | O2—O2liv | 5.80 (2) |
Ga3—O3xvii | 4.003 (15) | O2—O2lv | 5.855 (9) |
Ga3—O3iii | 4.003 (15) | O2—O2xvii | 5.855 (9) |
O1—Ga2xxiii | 1.79 (2) | O2—O2xiv | 5.855 (9) |
O1—Lav | 2.617 (8) | O2—O2xii | 5.855 (9) |
O1—Laxix | 2.617 (8) | O2—Laxliv | 6.002 (11) |
O1—O2i | 2.96 (3) | O2—O3lvi | 6.13 (2) |
O1—O2iii | 2.96 (3) | O2—O3xxxix | 6.14 (2) |
O1—O2v | 2.96 (3) | O2—O2lvii | 6.148 (18) |
O1—O2xxiv | 3.12 (3) | O2—O2lviii | 6.148 (18) |
O1—O2xxv | 3.12 (3) | O2—O3xlvii | 6.22 (2) |
O1—O2xxiii | 3.12 (3) | O2—O1lii | 6.298 (11) |
O1—O3i | 3.251 (10) | O2—O3lix | 6.390 (15) |
O1—O3iii | 3.251 (10) | O3—Ga3xi | 1.844 (12) |
O1—O3v | 3.251 (10) | O3—Ga3xxix | 2.608 (14) |
O1—Ga2v | 3.33 (2) | O3—O3i | 2.66 (3) |
O1—O2ii | 3.601 (11) | O3—O3vi | 2.667 (15) |
O1—O2ix | 3.601 (11) | O3—O3ix | 2.667 (15) |
O1—O2xxvi | 3.601 (11) | O3—O3xxxix | 2.84 (3) |
O1—Ga3v | 3.591 (11) | O3—O2vii | 2.863 (16) |
O1—Ga3xiii | 3.591 (11) | O3—O2i | 2.895 (17) |
O1—Ga3xxvii | 3.591 (11) | O3—O2xx | 3.070 (19) |
O1—O3 | 4.463 (15) | O3—O3vii | 3.18 (3) |
O1—O3xix | 4.463 (15) | O3—O1iv | 3.251 (10) |
O1—O3xxviii | 4.463 (15) | O3—O3lvi | 3.34 (2) |
O1—Ga3xxix | 4.736 (18) | O3—Ga2xx | 3.562 (10) |
O1—Ga3xix | 4.736 (18) | O3—Ga3lx | 3.689 (10) |
O1—Nbxxi | 4.826 (5) | O3—Laxi | 3.891 (14) |
O1—Ga1xxi | 4.826 (5) | O3—O3viii | 3.90 (2) |
O1—Nbxxvi | 4.826 (5) | O3—O2iii | 3.944 (14) |
O1—Ga1xxvi | 4.826 (5) | O3—Ga3xii | 4.003 (15) |
O1—O2 | 4.877 (11) | O3—O3lxi | 4.03 (3) |
O1—O2xxviii | 4.877 (11) | O3—Ga2v | 4.076 (12) |
O1—O2xix | 4.877 (11) | O3—Ga1xx | 4.185 (14) |
O1—Laxiii | 4.85 (2) | O3—Nbxx | 4.185 (14) |
O1—Laxxiii | 4.85 (2) | O3—Lavii | 4.253 (12) |
O1—Laxxvii | 4.85 (2) | O3—O2xvii | 4.348 (15) |
O1—O3xiii | 4.90 (2) | O3—Ga3v | 4.407 (12) |
O1—O3xxx | 4.90 (2) | O3—Laxx | 4.419 (13) |
O1—O3xxvii | 4.90 (2) | O3—O2xxxvii | 4.491 (19) |
O1—O3ix | 4.970 (19) | O3—O2ii | 4.584 (17) |
O1—O3ii | 4.970 (19) | O3—Ga2vii | 4.626 (12) |
O1—O3xxvi | 4.970 (19) | O3—O2ix | 4.721 (16) |
O1—Ga2xxvi | 4.960 (7) | O3—Lav | 4.833 (12) |
O1—Ga2xxxi | 4.960 (7) | O3—O2viii | 4.853 (13) |
O1—O1xxxii | 5.088 (17) | O3—Laix | 4.916 (10) |
O1—O1iv | 5.088 (17) | O3—O1xx | 4.90 (2) |
O1—O1v | 5.088 (17) | O3—O1xliv | 4.970 (19) |
O1—O1xx | 5.1230 | O3—O3xiii | 5.1230 |
O1—O1xiii | 5.1230 | O3—O3xx | 5.1230 |
O1—Ga3xii | 5.374 (7) | O3—Ga3xlix | 5.122 (12) |
O1—Ga3xxxiii | 5.374 (7) | O3—O2lxii | 5.186 (15) |
O1—Ga3xxxii | 5.374 (7) | O3—O2lv | 5.271 (15) |
O1—O3xxxiv | 5.366 (16) | O3—Lalv | 5.363 (12) |
O1—O3xiv | 5.366 (16) | O3—O2vi | 5.386 (15) |
O1—O3xxxv | 5.366 (16) | O3—O1lxiii | 5.366 (16) |
O1—O3viii | 5.445 (12) | O3—O2liv | 5.389 (16) |
O1—O3iv | 5.445 (12) | O3—O1v | 5.445 (12) |
O1—O3xxxvi | 5.445 (12) | O3—O2xi | 5.468 (18) |
O1—O2xvii | 5.74 (2) | O3—O2v | 5.487 (15) |
O1—O2xxxvii | 5.74 (2) | O3—Ga2xxiii | 5.554 (12) |
O1—O2xxxviii | 5.74 (2) | O3—O2xlv | 5.582 (16) |
O1—O3xxxix | 5.81 (2) | O3—O3xi | 5.606 (17) |
O1—O3xvi | 5.81 (2) | O3—O3ii | 5.606 (17) |
O1—O3xxix | 5.81 (2) | O3—O2xv | 5.60 (2) |
O1—O1xl | 5.75 (3) | O3—O2xxiv | 5.61 (2) |
O1—O1x | 5.75 (3) | O3—Ga2lxiv | 5.637 (13) |
O1—O1xxiii | 5.75 (3) | O3—Lalvi | 5.632 (12) |
O1—O3vii | 5.868 (9) | O3—Laiv | 5.734 (10) |
O1—O3xli | 5.868 (9) | O3—O1xviii | 5.81 (2) |
O1—O3xlii | 5.868 (9) | O3—O3xlvi | 5.776 (7) |
O1—Laiv | 5.955 (4) | O3—O3xxxiv | 5.776 (7) |
O1—Laix | 5.955 (4) | O3—O3lxii | 5.776 (7) |
O1—Laxxvi | 5.955 (4) | O3—O3xxxvii | 5.776 (7) |
O1—O2xi | 6.298 (11) | O3—O1vii | 5.868 (9) |
O1—O2xxxi | 6.298 (11) | O3—Laxxix | 6.081 (15) |
O1—O2xliii | 6.298 (11) | O3—O2lvi | 6.13 (2) |
O1—O3xxiv | 6.32 (2) | O3—O2xxxix | 6.14 (2) |
O2—Ga3xii | 1.884 (13) | O3—Laxxxvii | 6.148 (14) |
O2—Laxi | 2.440 (14) | O3—O2xxv | 6.22 (2) |
O2—O2xi | 2.836 (18) | O3—Laxix | 6.242 (10) |
O2—O2ii | 2.836 (18) | O3—O3xlv | 6.287 (18) |
O2—O3vii | 2.863 (16) | O3—O3iii | 6.287 (18) |
O2—O3i | 2.895 (17) | O3—Lalx | 6.311 (8) |
O2—O1iv | 2.96 (3) | O3—O1x | 6.32 (2) |
O2—O2xv | 2.93 (3) | O3—O3lxv | 6.366 (15) |
Symmetry codes: (i) x−y, −y, −z; (ii) −y−1, x−y, z; (iii) −x−1, −x+y, −z; (iv) y−1, x, −z; (v) y, x+1, −z; (vi) −y, x−y, z; (vii) y, x, −z; (viii) −x, −x+y, −z; (ix) −x+y, −x, z; (x) y−1, x, −z+1; (xi) −x+y−1, −x−1, z; (xii) −x+y−1, −x−1, z+1; (xiii) x, y, z+1; (xiv) −y−1, x−y, z+1; (xv) y, x, −z+1; (xvi) −x−1, −x+y, −z−1; (xvii) −y−1, x−y, z−1; (xviii) y−1, x, −z−1; (xix) −x+y−1, −x, z; (xx) x, y, z−1; (xxi) x−1, y, z; (xxii) x−y−1, −y, −z−1; (xxiii) y, x+1, −z+1; (xxiv) x−y, −y, −z+1; (xxv) −x−1, −x+y, −z+1; (xxvi) x, y+1, z; (xxvii) −x+y−1, −x, z+1; (xxviii) −y, x−y+1, z; (xxix) y, x+1, −z−1; (xxx) −y, x−y+1, z+1; (xxxi) x+1, y+1, z; (xxxii) y−1, x+1, −z; (xxxiii) x+1, y+1, z+1; (xxxiv) −x+y, −x, z+1; (xxxv) x, y+1, z+1; (xxxvi) x−y, −y+1, −z; (xxxvii) −x+y, −x, z−1; (xxxviii) x, y+1, z−1; (xxxix) x−y, −y, −z−1; (xl) y−1, x+1, −z+1; (xli) x−y−1, −y, −z; (xlii) −x, −x+y+1, −z; (xliii) −y−1, x−y+1, z; (xliv) x, y−1, z; (xlv) −x−1, −x+y−1, −z; (xlvi) −y, x−y, z+1; (xlvii) −x−1, −x+y−1, −z+1; (xlviii) x, y−1, z+1; (xlix) x+1, y, z+1; (l) x−y−1, −y−1, −z+1; (li) x−y, −y−1, −z+1; (lii) x−1, y−1, z; (liii) x−y−1, −y−1, −z; (liv) x−y, −y−1, −z; (lv) −x+y−1, −x−1, z−1; (lvi) y, x, −z−1; (lvii) −y−1, x−y−1, z; (lviii) −x+y, −x−1, z; (lix) −y−1, x−y−1, z+1; (lx) x+1, y, z; (lxi) −x, −x+y, −z−1; (lxii) −y, x−y, z−1; (lxiii) x, y−1, z−1; (lxiv) x+1, y+1, z−1; (lxv) −x−1, −x+y−1, −z−1. |
Ga5.50La3Nb0.50O14 | V = 296.9 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.188 Å | Dx = 5.989 Mg m−3 |
b = 8.188 Å | ? radiation, λ = 0.65030 Å |
c = 5.113 Å | µ = 23.35 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 27.4°, θmin = 4.5° |
403 measured reflections | h = −11→11 |
403 independent reflections | k = −7→7 |
400 reflections with I > 2σ(I) | l = −7→7 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.065P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.032 | (Δ/σ)max < 0.001 |
wR(F2) = 0.071 | Δρmax = 1.52 e Å−3 |
S = 0.93 | Δρmin = −1.29 e Å−3 |
403 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.235 (15) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.02 (4) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 296.9 Å3 |
?, ? | Z = 1 |
a = 8.188 Å | ? radiation, λ = 0.65030 Å |
b = 8.188 Å | µ = 23.35 mm−1 |
c = 5.113 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
403 measured reflections | 400 reflections with I > 2σ(I) |
403 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.032 | 0 restraints |
wR(F2) = 0.071 | Δρmax = 1.52 e Å−3 |
S = 0.93 | Δρmin = −1.29 e Å−3 |
403 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.02 (4) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42575 (8) | 0.0000 | 0.0000 | 0.0093 (3) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0106 (5) | 0.50 |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0106 (5) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4690 (2) | 0.0087 (4) | |
Ga3 | −0.76283 (17) | 0.0000 | −0.5000 | 0.0107 (3) | |
O1 | −0.3333 | 0.3333 | 0.1768 (16) | 0.0103 (17) | |
O2 | −0.6919 (10) | −0.1467 (9) | 0.3064 (10) | 0.0138 (11) | |
O3 | −0.2185 (8) | −0.0765 (10) | −0.2378 (11) | 0.0141 (14) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0108 (3) | 0.0087 (4) | 0.0075 (3) | 0.00436 (18) | −0.00022 (9) | −0.00043 (18) |
Ga1 | 0.0130 (6) | 0.0130 (6) | 0.0060 (7) | 0.0065 (3) | 0.000 | 0.000 |
Nb | 0.0130 (6) | 0.0130 (6) | 0.0060 (7) | 0.0065 (3) | 0.000 | 0.000 |
Ga2 | 0.0101 (5) | 0.0101 (5) | 0.0059 (5) | 0.0050 (2) | 0.000 | 0.000 |
Ga3 | 0.0102 (5) | 0.0111 (7) | 0.0111 (5) | 0.0056 (3) | 0.00239 (17) | 0.0048 (3) |
O1 | 0.013 (3) | 0.013 (3) | 0.005 (3) | 0.0064 (13) | 0.000 | 0.000 |
O2 | 0.024 (3) | 0.016 (3) | 0.011 (2) | 0.017 (3) | 0.0053 (19) | 0.0025 (18) |
O3 | 0.011 (3) | 0.019 (3) | 0.0155 (19) | 0.010 (2) | −0.006 (3) | −0.011 (3) |
La—O3i | 2.411 (6) | Nb—O3vii | 1.988 (5) |
La—O3 | 2.411 (6) | Nb—O3 | 1.988 (5) |
La—O2i | 2.455 (7) | Nb—O3viii | 1.988 (5) |
La—O2 | 2.455 (7) | Nb—O3i | 1.988 (5) |
La—O1ii | 2.603 (3) | Nb—Lavi | 3.4860 (7) |
La—O1 | 2.603 (3) | Nb—Laviii | 3.4860 (7) |
La—O2iii | 2.877 (6) | Ga2—O2iii | 1.840 (6) |
La—O2iv | 2.877 (6) | Ga2—O2 | 1.840 (6) |
La—Ga2 | 3.4215 (8) | Ga2—O2ix | 1.840 (6) |
La—Ga2iv | 3.4216 (8) | Ga2—O1x | 1.811 (9) |
La—Ga1 | 3.4861 (7) | Ga2—Laiii | 3.4215 (8) |
La—Nb | 3.4861 (7) | Ga2—Laii | 3.4215 (8) |
Ga1—O3v | 1.988 (5) | Ga3—O3ix | 1.831 (6) |
Ga1—O3vi | 1.988 (5) | Ga3—O3xi | 1.831 (6) |
Ga1—O3vii | 1.988 (5) | Ga3—O2xii | 1.859 (6) |
Ga1—O3 | 1.988 (5) | Ga3—O2i | 1.859 (6) |
Ga1—O3viii | 1.988 (5) | O1—Ga2xiii | 1.811 (9) |
Ga1—O3i | 1.988 (5) | O1—Laiv | 2.603 (3) |
Ga1—Lavi | 3.4860 (7) | O1—Laxiv | 2.603 (3) |
Ga1—Laviii | 3.4860 (7) | O2—Ga3xv | 1.860 (6) |
Nb—O3v | 1.988 (5) | O2—Laii | 2.877 (6) |
Nb—O3vi | 1.988 (5) | O3—Ga3iii | 1.830 (6) |
O3i—La—O3 | 67.0 (2) | O3i—Ga1—Laviii | 97.8 (2) |
O3i—La—O2i | 139.7 (2) | Lavi—Ga1—Laviii | 120.0 |
O3—La—O2i | 108.03 (19) | O3v—Ga1—La | 127.4 (2) |
O3i—La—O2 | 108.03 (19) | O3vi—Ga1—La | 97.8 (2) |
O3—La—O2 | 139.7 (2) | O3vii—Ga1—La | 127.4 (2) |
O2i—La—O2 | 100.0 (3) | O3—Ga1—La | 42.05 (16) |
O3i—La—O1ii | 125.05 (17) | O3viii—Ga1—La | 97.8 (2) |
O3—La—O1ii | 79.35 (17) | O3i—Ga1—La | 42.05 (16) |
O2i—La—O1ii | 90.74 (19) | Lavi—Ga1—La | 120.0 |
O2—La—O1ii | 71.7 (2) | Laviii—Ga1—La | 120.0 |
O3i—La—O1 | 79.35 (17) | O3v—Nb—O3vi | 84.1 (3) |
O3—La—O1 | 125.05 (17) | O3v—Nb—O3vii | 105.2 (4) |
O2i—La—O1 | 71.7 (2) | O3vi—Nb—O3vii | 86.5 (2) |
O2—La—O1 | 90.74 (19) | O3v—Nb—O3 | 86.5 (2) |
O1ii—La—O1 | 152.98 (4) | O3vi—Nb—O3 | 105.2 (4) |
O3i—La—O2iii | 66.4 (2) | O3vii—Nb—O3 | 164.5 (4) |
O3—La—O2iii | 78.88 (19) | O3v—Nb—O3viii | 86.5 (2) |
O2i—La—O2iii | 153.90 (11) | O3vi—Nb—O3viii | 164.5 (4) |
O2—La—O2iii | 63.9 (3) | O3vii—Nb—O3viii | 84.1 (3) |
O1ii—La—O2iii | 65.32 (19) | O3—Nb—O3viii | 86.5 (2) |
O1—La—O2iii | 125.7 (2) | O3v—Nb—O3i | 164.5 (4) |
O3i—La—O2iv | 78.88 (19) | O3vi—Nb—O3i | 86.5 (2) |
O3—La—O2iv | 66.4 (2) | O3vii—Nb—O3i | 86.5 (2) |
O2i—La—O2iv | 63.9 (3) | O3—Nb—O3i | 84.1 (3) |
O2—La—O2iv | 153.90 (11) | O3viii—Nb—O3i | 105.2 (4) |
O1ii—La—O2iv | 125.7 (2) | O3v—Nb—Lavi | 42.05 (16) |
O1—La—O2iv | 65.32 (19) | O3vi—Nb—Lavi | 42.05 (16) |
O2iii—La—O2iv | 138.3 (2) | O3vii—Nb—Lavi | 97.8 (2) |
O3i—La—Ga2 | 87.14 (16) | O3—Nb—Lavi | 97.8 (2) |
O3—La—Ga2 | 110.25 (16) | O3viii—Nb—Lavi | 127.4 (2) |
O2i—La—Ga2 | 128.73 (14) | O3i—Nb—Lavi | 127.4 (2) |
O2—La—Ga2 | 31.34 (14) | O3v—Nb—Laviii | 97.8 (2) |
O1ii—La—Ga2 | 64.82 (18) | O3vi—Nb—Laviii | 127.4 (2) |
O1—La—Ga2 | 110.03 (16) | O3vii—Nb—Laviii | 42.05 (16) |
O2iii—La—Ga2 | 32.52 (12) | O3—Nb—Laviii | 127.4 (2) |
O2iv—La—Ga2 | 165.83 (12) | O3viii—Nb—Laviii | 42.05 (16) |
O3i—La—Ga2iv | 110.25 (16) | O3i—Nb—Laviii | 97.8 (2) |
O3—La—Ga2iv | 87.14 (16) | Lavi—Nb—Laviii | 120.0 |
O2i—La—Ga2iv | 31.34 (14) | O3v—Nb—La | 127.4 (2) |
O2—La—Ga2iv | 128.73 (14) | O3vi—Nb—La | 97.8 (2) |
O1ii—La—Ga2iv | 110.03 (16) | O3vii—Nb—La | 127.4 (2) |
O1—La—Ga2iv | 64.82 (18) | O3—Nb—La | 42.05 (16) |
O2iii—La—Ga2iv | 165.83 (12) | O3viii—Nb—La | 97.8 (2) |
O2iv—La—Ga2iv | 32.53 (12) | O3i—Nb—La | 42.05 (16) |
Ga2—La—Ga2iv | 159.53 (2) | Lavi—Nb—La | 120.0 |
O3i—La—Ga1 | 33.52 (13) | Laviii—Nb—La | 120.0 |
O3—La—Ga1 | 33.52 (12) | O2iii—Ga2—O2 | 101.2 (2) |
O2i—La—Ga1 | 130.01 (14) | O2iii—Ga2—O2ix | 101.2 (2) |
O2—La—Ga1 | 130.01 (14) | O2—Ga2—O2ix | 101.2 (2) |
O1ii—La—Ga1 | 103.51 (2) | O2iii—Ga2—O1x | 116.86 (17) |
O1—La—Ga1 | 103.51 (2) | O2—Ga2—O1x | 116.86 (17) |
O2iii—La—Ga1 | 69.16 (12) | O2ix—Ga2—O1x | 116.86 (17) |
O2iv—La—Ga1 | 69.16 (12) | O2iii—Ga2—Laiii | 44.0 (2) |
Ga2—La—Ga1 | 100.235 (11) | O2—Ga2—Laiii | 108.14 (17) |
Ga2iv—La—Ga1 | 100.235 (11) | O2ix—Ga2—Laiii | 57.2 (2) |
O3i—La—Nb | 33.52 (13) | O1x—Ga2—Laiii | 134.495 (13) |
O3—La—Nb | 33.52 (12) | O2iii—Ga2—La | 57.2 (2) |
O2i—La—Nb | 130.01 (14) | O2—Ga2—La | 44.0 (2) |
O2—La—Nb | 130.01 (14) | O2ix—Ga2—La | 108.14 (17) |
O1ii—La—Nb | 103.51 (2) | O1x—Ga2—La | 134.495 (14) |
O1—La—Nb | 103.51 (2) | Laiii—Ga2—La | 76.30 (2) |
O2iii—La—Nb | 69.16 (12) | O2iii—Ga2—Laii | 108.14 (17) |
O2iv—La—Nb | 69.16 (12) | O2—Ga2—Laii | 57.2 (2) |
Ga2—La—Nb | 100.235 (11) | O2ix—Ga2—Laii | 44.0 (2) |
Ga2iv—La—Nb | 100.235 (11) | O1x—Ga2—Laii | 134.495 (13) |
Ga1—La—Nb | 0.0 | Laiii—Ga2—Laii | 76.30 (2) |
O3v—Ga1—O3vi | 84.1 (3) | La—Ga2—Laii | 76.30 (2) |
O3v—Ga1—O3vii | 105.2 (4) | O3ix—Ga3—O3xi | 132.7 (4) |
O3vi—Ga1—O3vii | 86.5 (2) | O3ix—Ga3—O2xii | 109.7 (3) |
O3v—Ga1—O3 | 86.5 (2) | O3xi—Ga3—O2xii | 99.9 (3) |
O3vi—Ga1—O3 | 105.2 (4) | O3ix—Ga3—O2i | 99.9 (3) |
O3vii—Ga1—O3 | 164.5 (4) | O3xi—Ga3—O2i | 109.7 (3) |
O3v—Ga1—O3viii | 86.5 (2) | O2xii—Ga3—O2i | 101.1 (4) |
O3vi—Ga1—O3viii | 164.5 (4) | Ga2xiii—O1—La | 110.33 (17) |
O3vii—Ga1—O3viii | 84.1 (3) | Ga2xiii—O1—Laiv | 110.32 (17) |
O3—Ga1—O3viii | 86.5 (2) | La—O1—Laiv | 108.61 (18) |
O3v—Ga1—O3i | 164.5 (4) | Ga2xiii—O1—Laxiv | 110.32 (17) |
O3vi—Ga1—O3i | 86.5 (2) | La—O1—Laxiv | 108.61 (18) |
O3vii—Ga1—O3i | 86.5 (2) | Laiv—O1—Laxiv | 108.60 (18) |
O3—Ga1—O3i | 84.1 (3) | Ga2—O2—Ga3xv | 119.8 (3) |
O3viii—Ga1—O3i | 105.2 (4) | Ga2—O2—La | 104.7 (3) |
O3v—Ga1—Lavi | 42.05 (16) | Ga3xv—O2—La | 120.7 (3) |
O3vi—Ga1—Lavi | 42.05 (16) | Ga2—O2—Laii | 90.3 (2) |
O3vii—Ga1—Lavi | 97.8 (2) | Ga3xv—O2—Laii | 111.7 (3) |
O3—Ga1—Lavi | 97.8 (2) | La—O2—Laii | 104.62 (18) |
O3viii—Ga1—Lavi | 127.4 (2) | Ga3iii—O3—Nb | 114.4 (3) |
O3i—Ga1—Lavi | 127.4 (2) | Ga3iii—O3—Ga1 | 114.4 (3) |
O3v—Ga1—Laviii | 97.8 (2) | Nb—O3—Ga1 | 0.0 |
O3vi—Ga1—Laviii | 127.4 (2) | Ga3iii—O3—La | 137.7 (3) |
O3vii—Ga1—Laviii | 42.05 (16) | Nb—O3—La | 104.4 (2) |
O3—Ga1—Laviii | 127.4 (2) | Ga1—O3—La | 104.4 (2) |
O3viii—Ga1—Laviii | 42.05 (16) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x−1, z; (iv) y, x+1, −z; (v) −y, x−y, z; (vi) y, x, −z; (vii) −x, −x+y, −z; (viii) −x+y, −x, z; (ix) −y−1, x−y, z; (x) y−1, x, −z+1; (xi) −x−1, −x+y, −z−1; (xii) x, y, z−1; (xiii) y, x+1, −z+1; (xiv) −x+y−1, −x, z; (xv) x, y, z+1. |
Ga5.54La3O14Ta0.46 | V = 277.1 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.981 Å | Dx = 6.653 Mg m−3 |
b = 7.981 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.024 Å | µ = 15.38 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 23.0°, θmin = 3.2° |
434 measured reflections | h = −10→10 |
434 independent reflections | k = −11→11 |
433 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.049 | (Δ/σ)max < 0.001 |
wR(F2) = 0.145 | Δρmax = 2.92 e Å−3 |
S = 1.25 | Δρmin = −2.57 e Å−3 |
434 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
35 parameters | Extinction coefficient: 0.024 (8) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.13 (12) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 277.1 Å3 |
?, ? | Z = 1 |
a = 7.981 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.981 Å | µ = 15.38 mm−1 |
c = 5.024 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
434 measured reflections | 433 reflections with I > 2σ(I) |
434 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.049 | 0 restraints |
wR(F2) = 0.145 | Δρmax = 2.92 e Å−3 |
S = 1.25 | Δρmin = −2.57 e Å−3 |
434 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
35 parameters | Absolute structure parameter: 0.13 (12) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43460 (18) | 0.0000 | 0.0000 | 0.0173 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0217 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0217 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4793 (5) | 0.0160 (6) | |
Ga3 | 0.0000 | 0.2339 (3) | 0.5000 | 0.0169 (5) | |
O1 | −0.3333 | 0.3333 | 0.162 (3) | 0.013 (3)* | |
O2 | −0.719 (2) | −0.168 (2) | 0.293 (3) | 0.018 (4)* | 0.76 (4) |
O22 | −0.516 (6) | 0.108 (6) | −0.386 (8) | 0.008 (10)* | 0.24 (4) |
O3 | −0.146 (3) | 0.081 (3) | 0.237 (2) | 0.040 (4)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0244 (6) | 0.0131 (6) | 0.0107 (6) | 0.0065 (3) | −0.0013 (2) | −0.0027 (5) |
Ga1 | 0.0294 (9) | 0.0294 (9) | 0.0061 (9) | 0.0147 (4) | 0.000 | 0.000 |
Ta | 0.0294 (9) | 0.0294 (9) | 0.0061 (9) | 0.0147 (4) | 0.000 | 0.000 |
Ga2 | 0.0179 (8) | 0.0179 (8) | 0.0122 (12) | 0.0090 (4) | 0.000 | 0.000 |
Ga3 | 0.0206 (12) | 0.0186 (8) | 0.0121 (9) | 0.0103 (6) | −0.0086 (9) | −0.0043 (4) |
La—O22i | 2.34 (4) | Ta—Ga3vii | 3.1297 (16) |
La—O22 | 2.34 (4) | Ta—Ga3xi | 3.1297 (16) |
La—O3 | 2.380 (17) | Ga2—O22ii | 1.72 (4) |
La—O3i | 2.380 (17) | Ga2—O22xii | 1.72 (4) |
La—O2 | 2.463 (16) | Ga2—O22i | 1.72 (4) |
La—O2i | 2.463 (16) | Ga2—O1xiii | 1.804 (17) |
La—O1ii | 2.498 (5) | Ga2—O2iii | 1.828 (15) |
La—O1 | 2.498 (5) | Ga2—O2 | 1.828 (15) |
La—O2iii | 2.637 (17) | Ga2—O2xiv | 1.828 (15) |
La—O2iv | 2.637 (17) | Ga2—Laiii | 3.3732 (17) |
La—Ga2 | 3.3732 (17) | Ga2—Laii | 3.3732 (17) |
La—Ga2iv | 3.3732 (17) | Ga2—Laxv | 3.5246 (18) |
Ga1—O3v | 1.982 (15) | Ga2—Laxvi | 3.5246 (18) |
Ga1—O3i | 1.982 (15) | Ga3—O3xvii | 1.781 (15) |
Ga1—O3 | 1.982 (15) | Ga3—O3 | 1.781 (15) |
Ga1—O3vi | 1.982 (15) | Ga3—O2xviii | 1.877 (15) |
Ga1—O3vii | 1.982 (15) | Ga3—O2xix | 1.877 (15) |
Ga1—O3viii | 1.982 (15) | Ga3—O22xx | 1.83 (4) |
Ga1—Lavii | 3.4683 (15) | Ga3—O22iv | 1.83 (4) |
Ga1—Lavi | 3.4683 (15) | Ga3—Taxvi | 3.1296 (16) |
Ta—O3v | 1.982 (15) | O1—Ga2xix | 1.804 (17) |
Ta—O3i | 1.982 (15) | O1—Laiv | 2.498 (5) |
Ta—O3 | 1.982 (15) | O1—Laxxi | 2.498 (5) |
Ta—O3vi | 1.982 (15) | O2—O22i | 0.81 (4) |
Ta—O3vii | 1.982 (15) | O2—Ga3xiii | 1.877 (15) |
Ta—O3viii | 1.982 (15) | O2—Laii | 2.637 (17) |
Ta—Ga3v | 3.1296 (16) | O22—O2i | 0.81 (4) |
Ta—Ga3 | 3.1296 (16) | O22—Ga2iv | 1.72 (4) |
Ta—Ga3ix | 3.1296 (16) | O22—O22xxii | 1.88 (8) |
Ta—Ga3x | 3.1296 (16) | O22—Ga3ii | 1.83 (4) |
O22i—La—O22 | 125 (2) | O3v—Ta—Ga3vii | 113.8 (5) |
O22i—La—O3 | 92.6 (11) | O3i—Ta—Ga3vii | 88.0 (4) |
O22—La—O3 | 136.3 (10) | O3—Ta—Ga3vii | 158.1 (4) |
O22i—La—O3i | 136.3 (10) | O3vi—Ta—Ga3vii | 96.4 (4) |
O22—La—O3i | 92.6 (11) | O3vii—Ta—Ga3vii | 31.7 (5) |
O3—La—O3i | 67.0 (6) | O3viii—Ta—Ga3vii | 56.0 (5) |
O22i—La—O2 | 19.2 (11) | Ga3v—Ta—Ga3vii | 145.30 (3) |
O22—La—O2 | 110.3 (11) | Ga3—Ta—Ga3vii | 145.30 (3) |
O3—La—O2 | 110.7 (5) | Ga3ix—Ta—Ga3vii | 62.20 (7) |
O3i—La—O2 | 136.8 (6) | Ga3x—Ta—Ga3vii | 106.77 (8) |
O22i—La—O2i | 110.3 (11) | O3v—Ta—Ga3xi | 158.1 (4) |
O22—La—O2i | 19.2 (10) | O3i—Ta—Ga3xi | 56.0 (5) |
O3—La—O2i | 136.8 (6) | O3—Ta—Ga3xi | 96.4 (4) |
O3i—La—O2i | 110.7 (5) | O3vi—Ta—Ga3xi | 113.8 (5) |
O2—La—O2i | 99.1 (7) | O3vii—Ta—Ga3xi | 88.0 (4) |
O22i—La—O1ii | 83.0 (11) | O3viii—Ta—Ga3xi | 31.7 (5) |
O22—La—O1ii | 86.0 (10) | Ga3v—Ta—Ga3xi | 145.30 (3) |
O3—La—O1ii | 123.6 (4) | Ga3—Ta—Ga3xi | 106.77 (8) |
O3i—La—O1ii | 78.2 (4) | Ga3ix—Ta—Ga3xi | 62.20 (7) |
O2—La—O1ii | 67.9 (5) | Ga3x—Ta—Ga3xi | 145.30 (3) |
O2i—La—O1ii | 96.0 (4) | Ga3vii—Ta—Ga3xi | 62.20 (7) |
O22i—La—O1 | 86.0 (10) | O22ii—Ga2—O22xii | 112.9 (11) |
O22—La—O1 | 83.0 (11) | O22ii—Ga2—O22i | 112.9 (11) |
O3—La—O1 | 78.2 (4) | O22xii—Ga2—O22i | 112.9 (11) |
O3i—La—O1 | 123.6 (4) | O22ii—Ga2—O1xiii | 105.8 (13) |
O2—La—O1 | 96.0 (4) | O22xii—Ga2—O1xiii | 105.8 (13) |
O2i—La—O1 | 67.9 (5) | O22i—Ga2—O1xiii | 105.8 (13) |
O1ii—La—O1 | 155.88 (9) | O22ii—Ga2—O2iii | 121.7 (15) |
O22i—La—O2iii | 58.5 (10) | O22xii—Ga2—O2iii | 26.2 (15) |
O22—La—O2iii | 150.9 (10) | O22i—Ga2—O2iii | 87.4 (15) |
O3—La—O2iii | 64.9 (6) | O1xiii—Ga2—O2iii | 120.8 (5) |
O3i—La—O2iii | 77.7 (5) | O22ii—Ga2—O2 | 87.4 (15) |
O2—La—O2iii | 64.3 (7) | O22xii—Ga2—O2 | 121.7 (15) |
O2i—La—O2iii | 158.2 (2) | O22i—Ga2—O2 | 26.2 (15) |
O1ii—La—O2iii | 65.3 (4) | O1xiii—Ga2—O2 | 120.8 (5) |
O1—La—O2iii | 125.3 (4) | O2iii—Ga2—O2 | 96.1 (6) |
O22i—La—O2iv | 150.9 (10) | O22ii—Ga2—O2xiv | 26.2 (15) |
O22—La—O2iv | 58.5 (10) | O22xii—Ga2—O2xiv | 87.4 (15) |
O3—La—O2iv | 77.7 (5) | O22i—Ga2—O2xiv | 121.7 (15) |
O3i—La—O2iv | 64.9 (6) | O1xiii—Ga2—O2xiv | 120.8 (5) |
O2—La—O2iv | 158.2 (2) | O2iii—Ga2—O2xiv | 96.1 (6) |
O2i—La—O2iv | 64.3 (7) | O2—Ga2—O2xiv | 96.1 (6) |
O1ii—La—O2iv | 125.3 (4) | O22ii—Ga2—Laiii | 77.1 (14) |
O1—La—O2iv | 65.3 (4) | O22xii—Ga2—Laiii | 40.3 (13) |
O2iii—La—O2iv | 135.1 (6) | O22i—Ga2—Laiii | 113.8 (13) |
O22i—La—Ga2 | 28.3 (9) | O1xiii—Ga2—Laiii | 135.55 (3) |
O22—La—Ga2 | 137.6 (9) | O2iii—Ga2—Laiii | 45.4 (5) |
O3—La—Ga2 | 86.2 (4) | O2—Ga2—Laiii | 103.6 (5) |
O3i—La—Ga2 | 109.0 (4) | O2xiv—Ga2—Laiii | 51.0 (5) |
O2—La—Ga2 | 31.9 (3) | O22ii—Ga2—La | 113.8 (13) |
O2i—La—Ga2 | 130.4 (4) | O22xii—Ga2—La | 77.1 (14) |
O1ii—La—Ga2 | 64.5 (4) | O22i—Ga2—La | 40.3 (13) |
O1—La—Ga2 | 111.4 (3) | O1xiii—Ga2—La | 135.55 (3) |
O2iii—La—Ga2 | 32.6 (3) | O2iii—Ga2—La | 51.0 (5) |
O2iv—La—Ga2 | 163.9 (3) | O2—Ga2—La | 45.4 (5) |
O22i—La—Ga2iv | 137.6 (9) | O2xiv—Ga2—La | 103.6 (5) |
O22—La—Ga2iv | 28.3 (9) | Laiii—Ga2—La | 74.67 (4) |
O3—La—Ga2iv | 109.0 (4) | O22ii—Ga2—Laii | 40.3 (13) |
O3i—La—Ga2iv | 86.2 (4) | O22xii—Ga2—Laii | 113.8 (13) |
O2—La—Ga2iv | 130.4 (4) | O22i—Ga2—Laii | 77.1 (14) |
O2i—La—Ga2iv | 31.9 (3) | O1xiii—Ga2—Laii | 135.55 (3) |
O1ii—La—Ga2iv | 111.4 (3) | O2iii—Ga2—Laii | 103.6 (5) |
O1—La—Ga2iv | 64.5 (4) | O2—Ga2—Laii | 51.0 (5) |
O2iii—La—Ga2iv | 163.9 (3) | O2xiv—Ga2—Laii | 45.4 (5) |
O2iv—La—Ga2iv | 32.6 (3) | Laiii—Ga2—Laii | 74.67 (4) |
Ga2—La—Ga2iv | 162.20 (5) | La—Ga2—Laii | 74.67 (4) |
O3v—Ga1—O3i | 103.5 (10) | O22ii—Ga2—Laxv | 100.0 (13) |
O3v—Ga1—O3 | 87.7 (6) | O22xii—Ga2—Laxv | 70.0 (14) |
O3i—Ga1—O3 | 83.0 (9) | O22i—Ga2—Laxv | 140.7 (14) |
O3v—Ga1—O3vi | 87.7 (6) | O1xiii—Ga2—Laxv | 42.08 (3) |
O3i—Ga1—O3vi | 165.0 (11) | O2iii—Ga2—Laxv | 93.4 (5) |
O3—Ga1—O3vi | 87.7 (6) | O2—Ga2—Laxv | 162.6 (5) |
O3v—Ga1—O3vii | 83.0 (9) | O2xiv—Ga2—Laxv | 97.3 (5) |
O3i—Ga1—O3vii | 87.7 (6) | Laiii—Ga2—Laxv | 93.471 (8) |
O3—Ga1—O3vii | 165.1 (11) | La—Ga2—Laxv | 139.862 (5) |
O3vi—Ga1—O3vii | 103.5 (10) | Laii—Ga2—Laxv | 139.862 (5) |
O3v—Ga1—O3viii | 165.1 (11) | O22ii—Ga2—Laxvi | 140.7 (14) |
O3i—Ga1—O3viii | 87.7 (6) | O22xii—Ga2—Laxvi | 100.0 (13) |
O3—Ga1—O3viii | 103.5 (10) | O22i—Ga2—Laxvi | 70.0 (14) |
O3vi—Ga1—O3viii | 83.0 (9) | O1xiii—Ga2—Laxvi | 42.08 (3) |
O3vii—Ga1—O3viii | 87.7 (6) | O2iii—Ga2—Laxvi | 97.3 (5) |
O3v—Ga1—Lavii | 41.5 (5) | O2—Ga2—Laxvi | 93.3 (5) |
O3i—Ga1—Lavii | 97.5 (5) | O2xiv—Ga2—Laxvi | 162.6 (5) |
O3—Ga1—Lavii | 128.2 (5) | Laiii—Ga2—Laxvi | 139.863 (5) |
O3vi—Ga1—Lavii | 97.5 (5) | La—Ga2—Laxvi | 93.469 (8) |
O3vii—Ga1—Lavii | 41.5 (5) | Laii—Ga2—Laxvi | 139.860 (5) |
O3viii—Ga1—Lavii | 128.2 (5) | Laxv—Ga2—Laxvi | 70.96 (4) |
O3v—Ga1—La | 97.5 (5) | O3xvii—Ga3—O3 | 137.9 (10) |
O3i—Ga1—La | 41.5 (5) | O3xvii—Ga3—O2xviii | 105.3 (7) |
O3—Ga1—La | 41.5 (5) | O3—Ga3—O2xviii | 97.9 (7) |
O3vi—Ga1—La | 128.2 (5) | O3xvii—Ga3—O2xix | 97.9 (7) |
O3vii—Ga1—La | 128.2 (5) | O3—Ga3—O2xix | 105.3 (7) |
O3viii—Ga1—La | 97.5 (5) | O2xviii—Ga3—O2xix | 112.2 (11) |
Lavii—Ga1—La | 120.0 | O3xvii—Ga3—O22xx | 107.9 (13) |
O3v—Ga1—Lavi | 128.2 (5) | O3—Ga3—O22xx | 108.0 (14) |
O3i—Ga1—Lavi | 128.2 (5) | O2xviii—Ga3—O22xx | 87.0 (15) |
O3—Ga1—Lavi | 97.5 (5) | O2xix—Ga3—O22xx | 25.3 (14) |
O3vi—Ga1—Lavi | 41.5 (5) | O3xvii—Ga3—O22iv | 108.0 (14) |
O3vii—Ga1—Lavi | 97.5 (5) | O3—Ga3—O22iv | 107.9 (13) |
O3viii—Ga1—Lavi | 41.5 (5) | O2xviii—Ga3—O22iv | 25.3 (14) |
Lavii—Ga1—Lavi | 120.0 | O2xix—Ga3—O22iv | 87.0 (15) |
La—Ga1—Lavi | 120.0 | O22xx—Ga3—O22iv | 62 (3) |
O3v—Ta—O3i | 103.5 (10) | O3xvii—Ga3—Taxvi | 35.8 (5) |
O3v—Ta—O3 | 87.7 (6) | O3—Ga3—Taxvi | 112.5 (5) |
O3i—Ta—O3 | 83.0 (9) | O2xviii—Ga3—Taxvi | 141.0 (5) |
O3v—Ta—O3vi | 87.7 (6) | O2xix—Ga3—Taxvi | 83.6 (5) |
O3i—Ta—O3vi | 165.0 (11) | O22xx—Ga3—Taxvi | 105.1 (13) |
O3—Ta—O3vi | 87.7 (6) | O22iv—Ga3—Taxvi | 139.6 (13) |
O3v—Ta—O3vii | 83.0 (9) | O3xvii—Ga3—Ta | 112.5 (5) |
O3i—Ta—O3vii | 87.7 (6) | O3—Ga3—Ta | 35.8 (5) |
O3—Ta—O3vii | 165.1 (11) | O2xviii—Ga3—Ta | 83.6 (5) |
O3vi—Ta—O3vii | 103.5 (10) | O2xix—Ga3—Ta | 141.0 (5) |
O3v—Ta—O3viii | 165.1 (11) | O22xx—Ga3—Ta | 139.6 (13) |
O3i—Ta—O3viii | 87.7 (6) | O22iv—Ga3—Ta | 105.1 (13) |
O3—Ta—O3viii | 103.5 (10) | Taxvi—Ga3—Ta | 106.77 (8) |
O3vi—Ta—O3viii | 83.0 (9) | Ga2xix—O1—Laiv | 109.0 (4) |
O3vii—Ta—O3viii | 87.7 (6) | Ga2xix—O1—La | 109.0 (4) |
O3v—Ta—Ga3v | 31.7 (5) | Laiv—O1—La | 110.0 (4) |
O3i—Ta—Ga3v | 96.4 (4) | Ga2xix—O1—Laxxi | 109.0 (4) |
O3—Ta—Ga3v | 56.0 (5) | Laiv—O1—Laxxi | 110.0 (4) |
O3vi—Ta—Ga3v | 88.0 (4) | La—O1—Laxxi | 110.0 (4) |
O3vii—Ta—Ga3v | 113.8 (5) | O22i—O2—Ga2 | 69 (3) |
O3viii—Ta—Ga3v | 158.1 (4) | O22i—O2—Ga3xiii | 74 (3) |
O3v—Ta—Ga3 | 88.0 (4) | Ga2—O2—Ga3xiii | 115.6 (8) |
O3i—Ta—Ga3 | 113.8 (5) | O22i—O2—La | 72 (3) |
O3—Ta—Ga3 | 31.7 (5) | Ga2—O2—La | 102.6 (7) |
O3vi—Ta—Ga3 | 56.0 (5) | Ga3xiii—O2—La | 113.7 (7) |
O3vii—Ta—Ga3 | 158.1 (4) | O22i—O2—Laii | 164 (3) |
O3viii—Ta—Ga3 | 96.4 (4) | Ga2—O2—Laii | 96.4 (6) |
Ga3v—Ta—Ga3 | 62.20 (7) | Ga3xiii—O2—Laii | 119.4 (8) |
O3v—Ta—Ga3ix | 96.4 (4) | La—O2—Laii | 106.6 (5) |
O3i—Ta—Ga3ix | 31.7 (5) | O2i—O22—Ga2iv | 85 (3) |
O3—Ta—Ga3ix | 113.8 (5) | O2i—O22—O22xxii | 139 (3) |
O3vi—Ta—Ga3ix | 158.1 (4) | Ga2iv—O22—O22xxii | 124 (3) |
O3vii—Ta—Ga3ix | 56.0 (5) | O2i—O22—Ga3ii | 81 (3) |
O3viii—Ta—Ga3ix | 88.0 (4) | Ga2iv—O22—Ga3ii | 124 (2) |
Ga3v—Ta—Ga3ix | 106.77 (8) | O22xxii—O22—Ga3ii | 59.0 (14) |
Ga3—Ta—Ga3ix | 145.30 (3) | O2i—O22—La | 89 (3) |
O3v—Ta—Ga3x | 56.0 (5) | Ga2iv—O22—La | 111.4 (18) |
O3i—Ta—Ga3x | 158.1 (4) | O22xxii—O22—La | 104 (3) |
O3—Ta—Ga3x | 88.0 (4) | Ga3ii—O22—La | 121.5 (19) |
O3vi—Ta—Ga3x | 31.7 (5) | Ga3—O3—Ta | 112.4 (9) |
O3vii—Ta—Ga3x | 96.4 (4) | Ga3—O3—Ga1 | 112.4 (9) |
O3viii—Ta—Ga3x | 113.8 (5) | Ta—O3—Ga1 | 0.0 |
Ga3v—Ta—Ga3x | 62.20 (7) | Ga3—O3—La | 140.2 (8) |
Ga3—Ta—Ga3x | 62.20 (7) | Ta—O3—La | 105.0 (5) |
Ga3ix—Ta—Ga3x | 145.30 (3) | Ga1—O3—La | 105.0 (5) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x−1, z; (iv) y, x+1, −z; (v) −y, x−y, z; (vi) −x+y, −x, z; (vii) y, x, −z; (viii) −x, −x+y, −z; (ix) −y, x−y, z−1; (x) y, x, −z+1; (xi) x, y, z−1; (xii) −x−1, −x+y−1, −z; (xiii) y−1, x, −z+1; (xiv) −y−1, x−y, z; (xv) −x+y−1, −x−1, z+1; (xvi) x, y, z+1; (xvii) −x, −x+y, −z+1; (xviii) −y, x−y+1, z; (xix) y, x+1, −z+1; (xx) −y, x−y+1, z+1; (xxi) −x+y−1, −x, z; (xxii) x−y, −y, −z−1. |
Ga5.54La3O14Ta0.46 | V = 277.1 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.981 Å | Dx = 6.653 Mg m−3 |
b = 7.981 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.024 Å | µ = 15.38 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 23.0°, θmin = 3.2° |
434 measured reflections | h = −10→10 |
434 independent reflections | k = −11→11 |
433 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.049 | (Δ/σ)max < 0.001 |
wR(F2) = 0.150 | Δρmax = 2.63 e Å−3 |
S = 1.30 | Δρmin = −2.91 e Å−3 |
434 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.024 (8) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.14 (13) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 277.1 Å3 |
?, ? | Z = 1 |
a = 7.981 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.981 Å | µ = 15.38 mm−1 |
c = 5.024 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
434 measured reflections | 433 reflections with I > 2σ(I) |
434 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.049 | 0 restraints |
wR(F2) = 0.150 | Δρmax = 2.63 e Å−3 |
S = 1.30 | Δρmin = −2.91 e Å−3 |
434 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.14 (13) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43463 (19) | 0.0000 | 0.0000 | 0.0176 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0215 (7) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0215 (7) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4795 (5) | 0.0159 (7) | |
Ga3 | 0.0000 | 0.2341 (4) | 0.5000 | 0.0171 (6) | |
O1 | −0.3333 | 0.3333 | 0.162 (3) | 0.013 (3) | |
O2 | −0.704 (4) | −0.157 (3) | 0.309 (3) | 0.064 (8) | |
O3 | −0.148 (2) | 0.077 (3) | 0.238 (2) | 0.041 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0251 (7) | 0.0127 (6) | 0.0107 (7) | 0.0063 (3) | −0.0013 (2) | −0.0027 (5) |
Ga1 | 0.0288 (9) | 0.0288 (9) | 0.0068 (10) | 0.0144 (4) | 0.000 | 0.000 |
Ta | 0.0288 (9) | 0.0288 (9) | 0.0068 (10) | 0.0144 (4) | 0.000 | 0.000 |
Ga2 | 0.0181 (9) | 0.0181 (9) | 0.0114 (13) | 0.0091 (4) | 0.000 | 0.000 |
Ga3 | 0.0225 (13) | 0.0180 (9) | 0.0121 (10) | 0.0112 (7) | −0.0082 (10) | −0.0041 (5) |
O1 | 0.016 (5) | 0.016 (5) | 0.008 (6) | 0.008 (2) | 0.000 | 0.000 |
O2 | 0.13 (2) | 0.056 (12) | 0.049 (9) | 0.075 (15) | 0.071 (13) | 0.044 (9) |
O3 | 0.025 (7) | 0.049 (11) | 0.041 (8) | 0.014 (9) | −0.025 (7) | −0.029 (9) |
La—O3i | 2.376 (14) | Ta—Ga3ix | 3.1305 (17) |
La—O3 | 2.376 (14) | Ta—Ga3v | 3.1305 (17) |
La—O2 | 2.430 (19) | Ta—Ga3 | 3.1305 (17) |
La—O2i | 2.430 (19) | Ta—Ga3x | 3.1305 (17) |
La—O1 | 2.499 (5) | Ta—Ga3vi | 3.1305 (17) |
La—O1ii | 2.499 (5) | Ta—Ga3xi | 3.1306 (17) |
La—O2iii | 2.77 (2) | Ga2—O1xii | 1.801 (17) |
La—O2iv | 2.77 (2) | Ga2—O2xiii | 1.793 (16) |
La—Ga2 | 3.3738 (18) | Ga2—O2 | 1.793 (16) |
La—Ga2iv | 3.3738 (18) | Ga2—O2iii | 1.793 (16) |
La—Ga1 | 3.4685 (15) | Ga2—Laiii | 3.3737 (18) |
La—Ta | 3.4685 (15) | Ga2—Laii | 3.3738 (18) |
Ga1—O3v | 1.979 (16) | Ga2—Laxiv | 3.5240 (18) |
Ga1—O3vi | 1.979 (16) | Ga2—Laxv | 3.5240 (18) |
Ga1—O3vii | 1.979 (16) | Ga2—Laxii | 3.5240 (18) |
Ga1—O3viii | 1.979 (16) | Ga3—O3xvi | 1.793 (12) |
Ga1—O3i | 1.979 (16) | Ga3—O3 | 1.793 (12) |
Ga1—O3 | 1.979 (16) | Ga3—O2xvii | 1.835 (15) |
Ga1—Lav | 3.4685 (15) | Ga3—O2xviii | 1.835 (15) |
Ga1—Lavii | 3.4685 (15) | Ga3—Taxv | 3.1305 (17) |
Ta—O3v | 1.979 (16) | O1—Ga2xviii | 1.801 (17) |
Ta—O3vi | 1.979 (16) | O1—Laiv | 2.499 (5) |
Ta—O3vii | 1.979 (16) | O1—Laxix | 2.499 (5) |
Ta—O3viii | 1.979 (16) | O2—Ga3xii | 1.835 (15) |
Ta—O3i | 1.979 (16) | O2—Laii | 2.77 (2) |
Ta—O3 | 1.979 (16) | ||
O3i—La—O3 | 66.8 (7) | O3v—Ta—Ga3v | 32.1 (4) |
O3i—La—O2 | 138.0 (6) | O3vi—Ta—Ga3v | 113.6 (4) |
O3—La—O2 | 107.6 (7) | O3vii—Ta—Ga3v | 97.0 (5) |
O3i—La—O2i | 107.6 (7) | O3viii—Ta—Ga3v | 55.3 (5) |
O3—La—O2i | 138.0 (6) | O3i—Ta—Ga3v | 87.9 (4) |
O2—La—O2i | 102.4 (10) | O3—Ta—Ga3v | 158.8 (5) |
O3i—La—O1 | 123.0 (5) | Ga3ix—Ta—Ga3v | 106.72 (8) |
O3—La—O1 | 78.7 (5) | O3v—Ta—Ga3 | 158.8 (5) |
O2—La—O1 | 94.3 (4) | O3vi—Ta—Ga3 | 87.9 (4) |
O2i—La—O1 | 70.4 (5) | O3vii—Ta—Ga3 | 55.3 (5) |
O3i—La—O1ii | 78.7 (5) | O3viii—Ta—Ga3 | 97.0 (5) |
O3—La—O1ii | 123.0 (5) | O3i—Ta—Ga3 | 113.6 (4) |
O2—La—O1ii | 70.4 (5) | O3—Ta—Ga3 | 32.1 (4) |
O2i—La—O1ii | 94.3 (4) | Ga3ix—Ta—Ga3 | 62.24 (7) |
O1—La—O1ii | 155.89 (9) | Ga3v—Ta—Ga3 | 145.28 (4) |
O3i—La—O2iii | 78.7 (5) | O3v—Ta—Ga3x | 55.3 (5) |
O3—La—O2iii | 64.7 (6) | O3vi—Ta—Ga3x | 97.0 (5) |
O2—La—O2iii | 62.9 (7) | O3vii—Ta—Ga3x | 158.8 (5) |
O2i—La—O2iii | 157.3 (3) | O3viii—Ta—Ga3x | 87.9 (4) |
O1—La—O2iii | 125.2 (4) | O3i—Ta—Ga3x | 32.1 (4) |
O1ii—La—O2iii | 65.1 (4) | O3—Ta—Ga3x | 113.6 (4) |
O3i—La—O2iv | 64.7 (6) | Ga3ix—Ta—Ga3x | 145.28 (4) |
O3—La—O2iv | 78.7 (5) | Ga3v—Ta—Ga3x | 62.24 (7) |
O2—La—O2iv | 157.3 (3) | Ga3—Ta—Ga3x | 145.28 (4) |
O2i—La—O2iv | 62.9 (7) | O3v—Ta—Ga3vi | 113.6 (4) |
O1—La—O2iv | 65.1 (4) | O3vi—Ta—Ga3vi | 32.1 (4) |
O1ii—La—O2iv | 125.2 (4) | O3vii—Ta—Ga3vi | 87.9 (4) |
O2iii—La—O2iv | 136.2 (7) | O3viii—Ta—Ga3vi | 158.8 (5) |
O3i—La—Ga2 | 109.6 (4) | O3i—Ta—Ga3vi | 97.0 (5) |
O3—La—Ga2 | 85.6 (4) | O3—Ta—Ga3vi | 55.3 (5) |
O2—La—Ga2 | 30.9 (4) | Ga3ix—Ta—Ga3vi | 62.24 (7) |
O2i—La—Ga2 | 131.6 (5) | Ga3v—Ta—Ga3vi | 145.28 (4) |
O1—La—Ga2 | 111.4 (3) | Ga3—Ta—Ga3vi | 62.24 (7) |
O1ii—La—Ga2 | 64.6 (4) | Ga3x—Ta—Ga3vi | 106.72 (8) |
O2iii—La—Ga2 | 32.1 (3) | O3v—Ta—Ga3xi | 87.9 (4) |
O2iv—La—Ga2 | 164.3 (3) | O3vi—Ta—Ga3xi | 158.8 (5) |
O3i—La—Ga2iv | 85.6 (4) | O3vii—Ta—Ga3xi | 113.6 (4) |
O3—La—Ga2iv | 109.6 (4) | O3viii—Ta—Ga3xi | 32.1 (4) |
O2—La—Ga2iv | 131.6 (5) | O3i—Ta—Ga3xi | 55.3 (5) |
O2i—La—Ga2iv | 30.9 (4) | O3—Ta—Ga3xi | 97.0 (5) |
O1—La—Ga2iv | 64.6 (4) | Ga3ix—Ta—Ga3xi | 145.28 (4) |
O1ii—La—Ga2iv | 111.4 (3) | Ga3v—Ta—Ga3xi | 62.24 (7) |
O2iii—La—Ga2iv | 164.3 (3) | Ga3—Ta—Ga3xi | 106.72 (8) |
O2iv—La—Ga2iv | 32.1 (3) | Ga3x—Ta—Ga3xi | 62.24 (7) |
Ga2—La—Ga2iv | 162.21 (5) | Ga3vi—Ta—Ga3xi | 145.28 (4) |
O3i—La—Ga1 | 33.4 (4) | O1xii—Ga2—O2xiii | 118.6 (5) |
O3—La—Ga1 | 33.4 (4) | O1xii—Ga2—O2 | 118.6 (5) |
O2—La—Ga1 | 128.8 (5) | O2xiii—Ga2—O2 | 99.0 (6) |
O2i—La—Ga1 | 128.8 (5) | O1xii—Ga2—O2iii | 118.6 (5) |
O1—La—Ga1 | 102.05 (4) | O2xiii—Ga2—O2iii | 99.0 (6) |
O1ii—La—Ga1 | 102.05 (4) | O2—Ga2—O2iii | 99.0 (6) |
O2iii—La—Ga1 | 68.1 (4) | O1xii—Ga2—Laiii | 135.56 (3) |
O2iv—La—Ga1 | 68.1 (4) | O2xiii—Ga2—Laiii | 55.0 (8) |
Ga2—La—Ga1 | 98.90 (3) | O2—Ga2—Laiii | 105.5 (5) |
Ga2iv—La—Ga1 | 98.90 (3) | O2iii—Ga2—Laiii | 44.1 (7) |
O3i—La—Ta | 33.4 (4) | O1xii—Ga2—La | 135.56 (3) |
O3—La—Ta | 33.4 (4) | O2xiii—Ga2—La | 105.5 (5) |
O2—La—Ta | 128.8 (5) | O2—Ga2—La | 44.1 (7) |
O2i—La—Ta | 128.8 (5) | O2iii—Ga2—La | 55.0 (8) |
O1—La—Ta | 102.05 (4) | Laiii—Ga2—La | 74.65 (5) |
O1ii—La—Ta | 102.05 (4) | O1xii—Ga2—Laii | 135.56 (3) |
O2iii—La—Ta | 68.1 (4) | O2xiii—Ga2—Laii | 44.1 (7) |
O2iv—La—Ta | 68.1 (4) | O2—Ga2—Laii | 55.0 (8) |
Ga2—La—Ta | 98.90 (3) | O2iii—Ga2—Laii | 105.5 (5) |
Ga2iv—La—Ta | 98.90 (3) | Laiii—Ga2—Laii | 74.65 (5) |
Ga1—La—Ta | 0.0 | La—Ga2—Laii | 74.65 (5) |
O3v—Ga1—O3vi | 82.7 (7) | O1xii—Ga2—Laxiv | 42.09 (3) |
O3v—Ga1—O3vii | 105.1 (11) | O2xiii—Ga2—Laxiv | 97.6 (6) |
O3vi—Ga1—O3vii | 87.3 (6) | O2—Ga2—Laxiv | 159.8 (6) |
O3v—Ga1—O3viii | 87.3 (6) | O2iii—Ga2—Laxiv | 89.7 (7) |
O3vi—Ga1—O3viii | 163.7 (10) | Laiii—Ga2—Laxiv | 93.473 (8) |
O3vii—Ga1—O3viii | 82.7 (7) | La—Ga2—Laxiv | 139.863 (5) |
O3v—Ga1—O3i | 87.3 (6) | Laii—Ga2—Laxiv | 139.864 (5) |
O3vi—Ga1—O3i | 105.1 (11) | O1xii—Ga2—Laxv | 42.09 (3) |
O3vii—Ga1—O3i | 163.7 (10) | O2xiii—Ga2—Laxv | 159.8 (6) |
O3viii—Ga1—O3i | 87.3 (6) | O2—Ga2—Laxv | 89.7 (7) |
O3v—Ga1—O3 | 163.7 (10) | O2iii—Ga2—Laxv | 97.6 (6) |
O3vi—Ga1—O3 | 87.3 (6) | Laiii—Ga2—Laxv | 139.864 (5) |
O3vii—Ga1—O3 | 87.3 (6) | La—Ga2—Laxv | 93.472 (9) |
O3viii—Ga1—O3 | 105.0 (11) | Laii—Ga2—Laxv | 139.862 (5) |
O3i—Ga1—O3 | 82.7 (7) | Laxiv—Ga2—Laxv | 70.97 (4) |
O3v—Ga1—Lav | 41.4 (4) | O1xii—Ga2—Laxii | 42.09 (3) |
O3vi—Ga1—Lav | 41.4 (4) | O2xiii—Ga2—Laxii | 89.7 (7) |
O3vii—Ga1—Lav | 98.2 (5) | O2—Ga2—Laxii | 97.6 (6) |
O3viii—Ga1—Lav | 127.5 (5) | O2iii—Ga2—Laxii | 159.8 (6) |
O3i—Ga1—Lav | 98.2 (5) | Laiii—Ga2—Laxii | 139.864 (5) |
O3—Ga1—Lav | 127.5 (5) | La—Ga2—Laxii | 139.863 (5) |
O3v—Ga1—La | 127.5 (5) | Laii—Ga2—Laxii | 93.471 (8) |
O3vi—Ga1—La | 98.2 (5) | Laxiv—Ga2—Laxii | 70.97 (4) |
O3vii—Ga1—La | 127.5 (5) | Laxv—Ga2—Laxii | 70.97 (4) |
O3viii—Ga1—La | 98.2 (5) | O3xvi—Ga3—O3 | 136.5 (12) |
O3i—Ga1—La | 41.4 (4) | O3xvi—Ga3—O2xvii | 105.9 (8) |
O3—Ga1—La | 41.4 (4) | O3—Ga3—O2xvii | 100.3 (7) |
Lav—Ga1—La | 120.0 | O3xvi—Ga3—O2xviii | 100.3 (7) |
O3v—Ga1—Lavii | 98.2 (5) | O3—Ga3—O2xviii | 105.9 (8) |
O3vi—Ga1—Lavii | 127.5 (5) | O2xvii—Ga3—O2xviii | 104.6 (17) |
O3vii—Ga1—Lavii | 41.4 (4) | O3xvi—Ga3—Taxv | 35.9 (5) |
O3viii—Ga1—Lavii | 41.4 (4) | O3—Ga3—Taxv | 111.6 (6) |
O3i—Ga1—Lavii | 127.5 (5) | O2xvii—Ga3—Taxv | 141.7 (5) |
O3—Ga1—Lavii | 98.2 (5) | O2xviii—Ga3—Taxv | 86.8 (7) |
Lav—Ga1—Lavii | 120.0 | O3xvi—Ga3—Ta | 111.6 (6) |
La—Ga1—Lavii | 120.0 | O3—Ga3—Ta | 35.9 (5) |
O3v—Ta—O3vi | 82.7 (7) | O2xvii—Ga3—Ta | 86.8 (7) |
O3v—Ta—O3vii | 105.1 (11) | O2xviii—Ga3—Ta | 141.7 (5) |
O3vi—Ta—O3vii | 87.3 (6) | Taxv—Ga3—Ta | 106.72 (8) |
O3v—Ta—O3viii | 87.3 (6) | Ga2xviii—O1—Laiv | 109.0 (4) |
O3vi—Ta—O3viii | 163.7 (10) | Ga2xviii—O1—La | 109.0 (4) |
O3vii—Ta—O3viii | 82.7 (7) | Laiv—O1—La | 109.9 (3) |
O3v—Ta—O3i | 87.3 (6) | Ga2xviii—O1—Laxix | 109.0 (4) |
O3vi—Ta—O3i | 105.1 (11) | Laiv—O1—Laxix | 109.9 (3) |
O3vii—Ta—O3i | 163.7 (10) | La—O1—Laxix | 109.9 (3) |
O3viii—Ta—O3i | 87.3 (6) | Ga2—O2—Ga3xii | 119.5 (8) |
O3v—Ta—O3 | 163.7 (10) | Ga2—O2—La | 105.0 (10) |
O3vi—Ta—O3 | 87.3 (6) | Ga3xii—O2—La | 116.8 (9) |
O3vii—Ta—O3 | 87.3 (6) | Ga2—O2—Laii | 93.0 (8) |
O3viii—Ta—O3 | 105.0 (11) | Ga3xii—O2—Laii | 115.3 (12) |
O3i—Ta—O3 | 82.7 (7) | La—O2—Laii | 103.7 (5) |
O3v—Ta—Ga3ix | 97.0 (5) | Ga3—O3—Ta | 112.1 (8) |
O3vi—Ta—Ga3ix | 55.3 (5) | Ga3—O3—Ga1 | 112.1 (8) |
O3vii—Ta—Ga3ix | 32.1 (4) | Ta—O3—Ga1 | 0.0 |
O3viii—Ta—Ga3ix | 113.6 (4) | Ga3—O3—La | 139.6 (9) |
O3i—Ta—Ga3ix | 158.8 (5) | Ta—O3—La | 105.2 (5) |
O3—Ta—Ga3ix | 87.9 (4) | Ga1—O3—La | 105.2 (5) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x−1, z; (iv) y, x+1, −z; (v) y, x, −z; (vi) −y, x−y, z; (vii) −x+y, −x, z; (viii) −x, −x+y, −z; (ix) y, x, −z+1; (x) −y, x−y, z−1; (xi) x, y, z−1; (xii) y−1, x, −z+1; (xiii) −y−1, x−y, z; (xiv) −x+y−1, −x−1, z+1; (xv) x, y, z+1; (xvi) −x, −x+y, −z+1; (xvii) −y, x−y+1, z; (xviii) y, x+1, −z+1; (xix) −x+y−1, −x, z. |
Ga11La6O28Ta | V = 554.2 Å3 |
Mr = 2229.33 | Z = 1 |
?, ? | F(000) = 980 |
a = 5.024 Å | Dx = 6.680 Mg m−3 |
b = 7.980 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 13.823 Å | µ = 15.54 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 90° |
Radiation source: fine-focus sealed tube | Rint = 0.053 |
Graphite monochromator | θmax = 23.0°, θmin = 3.2° |
840 measured reflections | h = −6→6 |
667 independent reflections | k = −6→7 |
667 reflections with I > 2σ(I) | l = −19→18 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.049 | (Δ/σ)max = 0.083 |
wR(F2) = 0.136 | Δρmax = 1.68 e Å−3 |
S = 1.23 | Δρmin = −1.81 e Å−3 |
667 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
75 parameters | Extinction coefficient: 0.0061 (13) |
1 restraint | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.04 (10) |
Ga11La6O28Ta | γ = 90° |
Mr = 2229.33 | V = 554.2 Å3 |
?, ? | Z = 1 |
a = 5.024 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.980 Å | µ = 15.54 mm−1 |
c = 13.823 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
840 measured reflections | 667 reflections with I > 2σ(I) |
667 independent reflections | Rint = 0.053 |
R[F2 > 2σ(F2)] = 0.049 | 1 restraint |
wR(F2) = 0.136 | Δρmax = 1.68 e Å−3 |
S = 1.23 | Δρmin = −1.81 e Å−3 |
667 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
75 parameters | Absolute structure parameter: −0.04 (10) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.0016 (6) | 0.7834 (3) | 0.2182 (3) | 0.0207 (10) | |
La2 | 0.0000 | 0.4339 (5) | 0.0000 | 0.0191 (15) | |
Ga1 | 0.0000 | −0.0016 (9) | 0.0000 | 0.0257 (11) | 0.50 |
Ta | 0.0000 | −0.0016 (9) | 0.0000 | 0.0257 (11) | 0.50 |
Ga2 | 0.4799 (4) | 0.4993 (11) | 0.1669 (8) | 0.0186 (9) | |
Ga3 | −0.5000 | 0.7627 (12) | 0.0000 | 0.023 (3) | |
Ga4 | 0.4964 (14) | 0.6183 (10) | 0.3848 (6) | 0.0169 (12) | |
O1 | 0.164 (3) | 0.013 (6) | 0.334 (4) | 0.011 (4)* | |
O2 | 0.286 (7) | 0.640 (6) | 0.089 (4) | 0.022 (9)* | |
O3 | 0.298 (5) | 0.057 (4) | 0.776 (3) | 0.005 (6)* | |
O4 | 0.379 (9) | 0.282 (7) | 0.182 (5) | 0.061 (12)* | |
O5 | 0.254 (8) | 0.857 (7) | 0.920 (4) | 0.025 (10)* | |
O6 | 0.206 (5) | 0.986 (3) | 0.1197 (19) | 0.007 (4)* | |
O7 | 0.255 (10) | 0.179 (8) | 0.978 (4) | 0.036 (13)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0124 (10) | 0.0014 (14) | 0.048 (3) | −0.0010 (11) | −0.0023 (16) | −0.0049 (11) |
La2 | 0.0111 (17) | 0.016 (2) | 0.030 (4) | 0.000 | 0.002 (2) | 0.000 |
Ga1 | 0.0094 (8) | 0.010 (3) | 0.058 (5) | 0.000 | 0.001 (2) | 0.000 |
Ta | 0.0094 (8) | 0.010 (3) | 0.058 (5) | 0.000 | 0.001 (2) | 0.000 |
Ga2 | 0.0132 (10) | 0.006 (3) | 0.037 (5) | 0.000 (2) | 0.001 (3) | 0.008 (4) |
Ga3 | 0.012 (4) | 0.001 (4) | 0.055 (9) | 0.000 | −0.012 (4) | 0.000 |
Ga4 | 0.0137 (19) | 0.014 (3) | 0.023 (4) | −0.0011 (19) | 0.015 (3) | −0.006 (3) |
La1—O6 | 2.36 (3) | O2—La2xviii | 4.13 (4) |
La1—O5i | 2.37 (5) | O2—La1xviii | 4.16 (4) |
La1—O3ii | 2.48 (3) | O2—La1xiii | 4.16 (5) |
La1—O4iii | 2.34 (5) | O2—Ga4xv | 4.32 (5) |
La1—O1iv | 2.57 (5) | O2—O7xxvii | 4.44 (8) |
La1—O1iii | 2.41 (5) | O2—O3xxxviii | 4.35 (3) |
La1—O2 | 2.57 (4) | O2—O4xvii | 3.76 (8) |
La1—O3v | 2.64 (3) | O2—Ga2xix | 4.34 (4) |
La1—Ga2iii | 3.357 (7) | O2—O6xxxvii | 4.74 (5) |
La1—Ga2 | 3.390 (7) | O2—O7i | 4.67 (8) |
La1—Taiv | 3.470 (5) | O2—O1iv | 4.55 (7) |
La1—Ga1iv | 3.470 (5) | O2—La1vii | 4.62 (5) |
La2—O7i | 2.42 (6) | O2—O6vii | 4.69 (5) |
La2—O7vi | 2.42 (6) | O2—Ga2xvii | 4.58 (5) |
La2—O1iii | 2.52 (5) | O2—O4xxxvii | 5.00 (8) |
La2—O1ii | 2.52 (5) | O2—Ga1xxxix | 4.75 (4) |
La2—O2 | 2.51 (5) | O2—Taxxxix | 4.75 (4) |
La2—O2vii | 2.51 (5) | O2—O7xl | 4.57 (8) |
La2—O4vii | 3.38 (6) | O2—Ga4ii | 4.86 (5) |
La2—O4 | 3.38 (6) | O2—O3v | 4.81 (3) |
La2—Ga2 | 3.378 (8) | O2—O6xv | 4.93 (5) |
La2—Ga2vii | 3.378 (8) | O2—O4iii | 4.74 (7) |
La2—Ga1 | 3.475 (8) | O2—O2xviii | 5.0240 (2) |
La2—Ta | 3.475 (8) | O2—O2xix | 5.0240 (2) |
Ga1—O5viii | 2.03 (5) | O2—O7xxxviii | 4.97 (8) |
Ga1—O5ix | 2.03 (5) | O2—Ga4xii | 5.14 (5) |
Ga1—O6x | 1.96 (2) | O2—O4iv | 5.30 (7) |
Ga1—O6xi | 1.96 (2) | O2—O4vii | 5.77 (7) |
Ga1—O7vi | 1.95 (6) | O2—La1xv | 5.31 (4) |
Ga1—O7i | 1.95 (6) | O2—Ga2vii | 5.34 (4) |
Ga1—O4vii | 3.89 (6) | O2—Ga4iii | 5.49 (4) |
Ga1—O4 | 3.89 (6) | O2—La1xxxvii | 5.68 (4) |
Ga1—O2x | 3.43 (5) | O2—O1xli | 5.74 (5) |
Ga1—O2xi | 3.43 (5) | O2—O4xix | 5.53 (7) |
Ga1—La1x | 3.470 (5) | O2—O4xviii | 6.32 (6) |
Ga1—La1xi | 3.470 (5) | O2—La1iii | 5.96 (5) |
Ta—O5viii | 2.03 (5) | O2—La1xii | 6.04 (5) |
Ta—O5ix | 2.03 (5) | O2—O4ii | 5.75 (8) |
Ta—O6x | 1.96 (2) | O2—O1xxxix | 6.31 (6) |
Ta—O6xi | 1.96 (2) | O2—O4xlii | 6.57 (7) |
Ta—O7vi | 1.95 (6) | O2—O2xv | 6.36 (7) |
Ta—O7i | 1.95 (6) | O2—O2xvii | 6.36 (7) |
Ta—Ga4xii | 3.110 (7) | O2—O1xxii | 6.72 (5) |
Ta—Ga4xiii | 3.110 (7) | O2—O4xliii | 7.17 (7) |
Ta—Ga3xi | 3.138 (8) | O2—O2xiii | 6.64 (7) |
Ta—Ga3xiv | 3.138 (8) | O2—O2iii | 6.64 (7) |
Ta—Ga4xv | 3.139 (8) | O2—O1xliii | 6.93 (8) |
Ta—Ga4xvi | 3.139 (8) | O2—O1xlii | 7.11 (7) |
Ga2—O1xvii | 1.793 (15) | O2—O4xxi | 6.98 (6) |
Ga2—O3ii | 1.82 (3) | O2—O1xxi | 7.22 (5) |
Ga2—O2 | 1.84 (5) | O2—O4xxxix | 7.62 (7) |
Ga2—O4 | 1.82 (6) | O2—O1xliv | 7.40 (6) |
Ga2—O1iii | 3.236 (14) | O2—O1xlv | 7.57 (6) |
Ga2—La1xiii | 3.357 (7) | O2—O1xlvi | 7.43 (3) |
Ga2—La2xviii | 3.525 (7) | O2—O1xviii | 7.48 (6) |
Ga2—La1xv | 3.516 (7) | O3—Ga2xxvi | 1.82 (3) |
Ga2—La1xviii | 3.525 (7) | O3—Ga4xxvi | 1.87 (3) |
Ga2—O4xvii | 3.15 (7) | O3—La1xxvi | 2.48 (3) |
Ga3—O2vii | 1.90 (4) | O3—La1viii | 2.64 (3) |
Ga3—O2xix | 1.90 (4) | O3—O2xxvi | 2.67 (5) |
Ga3—O5i | 1.82 (5) | O3—O4xxvi | 2.58 (6) |
Ga3—O5xx | 1.82 (5) | O3—O1i | 2.79 (5) |
Ga3—Taiv | 3.138 (8) | O3—O4xxvii | 2.49 (6) |
Ga3—Taxxi | 3.138 (8) | O3—O1xxvii | 3.12 (4) |
Ga3—O1xxii | 3.48 (5) | O3—O1xxiv | 3.79 (6) |
Ga3—O1iii | 3.48 (5) | O3—O4i | 3.89 (5) |
Ga3—O2xxiii | 4.25 (4) | O3—O2xxxi | 4.35 (3) |
Ga3—O2 | 4.25 (4) | O4—Ga4xv | 1.72 (6) |
Ga3—O4vii | 4.63 (6) | O4—La1xiii | 2.34 (5) |
Ga3—O4xix | 4.63 (6) | O4—O6xi | 2.66 (6) |
Ga4—O4xvii | 1.72 (6) | O4—O7vi | 3.00 (9) |
Ga4—O7ii | 1.84 (5) | O4—O7xxvii | 2.99 (7) |
Ga4—O6xv | 1.83 (3) | O4—O3ii | 2.58 (6) |
Ga4—O3ii | 1.87 (3) | O4—O3xxvii | 2.49 (6) |
Ga4—Taxxiv | 3.110 (7) | O4—O1iii | 3.30 (6) |
Ga4—Taxxv | 3.139 (8) | O4—O1xvii | 2.95 (6) |
Ga4—O1iv | 3.63 (5) | O4—O7i | 3.97 (8) |
Ga4—O1xvii | 3.57 (5) | O4—Ga2xv | 3.15 (7) |
Ga4—O4xxiv | 4.36 (6) | O4—O3i | 3.89 (5) |
Ga4—O2xv | 3.99 (5) | O4—La1xv | 3.42 (5) |
Ga4—O2 | 4.23 (5) | O4—Ga4xii | 4.36 (6) |
Ga4—O2xvii | 4.32 (5) | O4—O5xii | 3.40 (9) |
O1—Ga2xv | 1.793 (15) | O4—O5xxxi | 4.11 (7) |
O1—La1xi | 2.57 (5) | O4—La2xviii | 4.19 (6) |
O1—La2xxvi | 2.52 (5) | O4—O6xv | 3.81 (6) |
O1—La1xiii | 2.41 (5) | O4—Ga4xiii | 4.68 (5) |
O1—O3i | 2.79 (5) | O4—O4xxxvii | 5.18 (13) |
O1—O2xiii | 2.70 (5) | O4—O2xv | 3.76 (8) |
O1—O4xiii | 3.30 (6) | O4—Ga3xviii | 4.63 (6) |
O1—O7xii | 3.36 (8) | O4—La1xi | 4.44 (6) |
O1—O6xi | 2.97 (6) | O4—O5viii | 4.86 (6) |
O1—O3xxvii | 3.12 (4) | O4—O5ix | 5.00 (8) |
O1—O4xv | 2.95 (6) | O4—Ga2xix | 4.84 (5) |
O1—O2xv | 3.13 (5) | O4—Taxviii | 4.61 (5) |
O1—O5xii | 3.03 (8) | O4—Ga1xviii | 4.61 (5) |
O1—Ga2xiii | 3.236 (14) | O4—O6xiii | 4.33 (6) |
O1—Ga4xi | 3.63 (5) | O4—O2xxxvii | 5.00 (8) |
O1—Ga3xxviii | 3.48 (5) | O4—O1ii | 5.27 (8) |
O1—Ga4xv | 3.57 (5) | O4—Ga3xiv | 4.89 (6) |
O1—O4 | 3.19 (8) | O4—Ga2xxxvii | 5.18 (7) |
O1—O3xii | 3.79 (6) | O4—O6xxxvi | 5.23 (7) |
O1—O2xxvi | 3.72 (7) | O4—O2xiii | 4.74 (7) |
O1—O7xxix | 4.28 (8) | O4—Ga3xxviii | 4.44 (7) |
O1—O5viii | 4.27 (7) | O4—O4xix | 5.0240 (2) |
O1—O6xiii | 4.26 (5) | O4—O4xviii | 5.0240 (2) |
O1—O2xi | 4.55 (7) | O4—O4vii | 6.31 (12) |
O1—O3ii | 4.46 (6) | O4—O2xi | 5.30 (7) |
O1—Ga4xxx | 4.65 (4) | O4—O2vii | 5.77 (7) |
O1—Ga4xiii | 4.56 (4) | O4—O4xvii | 4.57 (6) |
O1—Ga3xxvi | 4.51 (4) | O4—O4xv | 4.57 (6) |
O1—O4xxvi | 5.27 (8) | O4—Ga2xiii | 5.30 (6) |
O1—Taxxvi | 4.78 (5) | O4—La1xviii | 5.09 (5) |
O1—Ga1xxvi | 4.78 (5) | O4—La1xiv | 5.08 (5) |
O1—Taxxiv | 4.58 (5) | O4—Ga1xxiv | 5.09 (6) |
O1—Ga1xxiv | 4.58 (5) | O4—Taxxiv | 5.09 (6) |
O1—O5xxxi | 4.73 (7) | O4—O1xviii | 4.96 (7) |
O1—O6xxxii | 4.64 (5) | O4—Ga4xvi | 6.19 (6) |
O1—La1xiv | 4.85 (3) | O4—O2xviii | 5.53 (7) |
O1—La2xxviii | 4.83 (3) | O4—La2xxvi | 5.54 (7) |
O1—O7i | 4.98 (8) | O4—O4iii | 5.82 (7) |
O1—La1xv | 4.78 (3) | O4—O4xiii | 5.82 (7) |
O1—O7xxxiii | 4.73 (7) | O4—O2xix | 6.32 (6) |
O1—O6xv | 4.97 (5) | O4—La1xii | 6.69 (6) |
O1—Ga2xxvi | 4.87 (5) | O4—O2xxvi | 5.75 (8) |
O1—Ga2xi | 4.96 (5) | O4—O1xli | 6.49 (7) |
O1—O5xxix | 4.85 (7) | O4—O1iv | 6.29 (8) |
O1—O1i | 4.88 (11) | O4—O2xxxvi | 6.57 (7) |
O1—O1xiii | 4.90 (5) | O4—O1xix | 6.80 (6) |
O1—O1iii | 4.90 (5) | O4—O1xiii | 6.72 (8) |
O1—O1xix | 5.0240 | O4—O2x | 7.17 (7) |
O1—O1xviii | 5.0240 (2) | O4—O1xv | 6.56 (8) |
O1—Ga4xxxi | 5.29 (5) | O4—O2xiv | 6.98 (6) |
O1—Ga3xiv | 5.30 (5) | O4—O2xxx | 7.62 (7) |
O1—O4xix | 4.96 (7) | O4—O1xxii | 7.99 (7) |
O1—O1xxvii | 5.70 (9) | O4—O1vii | 7.93 (8) |
O1—O1xvii | 5.72 (5) | O4—O1xxxvii | 7.79 (8) |
O1—O1xv | 5.72 (5) | O4—O1xxxix | 7.34 (7) |
O1—O2xxxiv | 5.74 (5) | O4—O1xii | 7.88 (8) |
O1—La1xxxii | 5.92 (5) | O4—O1xlvi | 7.97 (5) |
O1—La1xxvi | 5.80 (5) | O5—Ga3xlvii | 1.82 (5) |
O1—O2 | 6.07 (7) | O5—Taxlviii | 2.03 (5) |
O1—O2xxx | 6.31 (6) | O5—Ga1xlviii | 2.03 (5) |
O1—O4xxxiv | 6.49 (7) | O5—La1i | 2.37 (5) |
O1—O4xi | 6.29 (8) | O5—O2xlix | 2.91 (7) |
O1—La2xxxiv | 6.31 (2) | O5—O2xxvii | 2.89 (6) |
O1—La1xxx | 6.34 (2) | O5—O1xxiv | 3.03 (8) |
O1—La1xxxv | 6.27 (2) | O5—O2i | 3.22 (6) |
O1—O4xviii | 6.80 (6) | O5—O4xxiv | 3.40 (9) |
O1—O4iii | 6.72 (8) | O5—O4xxxviii | 4.11 (7) |
O1—O2xxviii | 6.72 (5) | O5—O1v | 4.27 (7) |
O1—O4xvii | 6.56 (8) | O5—O4v | 4.86 (6) |
O1—O2x | 6.93 (8) | O6—Ga4xvii | 1.83 (3) |
O1—O2xxxvi | 7.11 (7) | O6—Taiv | 1.96 (2) |
O1—O2xiv | 7.22 (5) | O6—Ga1iv | 1.96 (2) |
O1—O2xxxii | 7.40 (6) | O6—O4iv | 2.66 (6) |
O1—O4xxviii | 7.99 (7) | O6—O1iv | 2.97 (6) |
O1—O4vii | 7.93 (8) | O6—O1iii | 4.26 (5) |
O2—Ga3xviii | 1.90 (4) | O6—O4xvii | 3.81 (6) |
O2—O6 | 2.82 (5) | O6—O2xxxvii | 4.74 (5) |
O2—O3ii | 2.67 (5) | O6—O4iii | 4.33 (6) |
O2—O5vi | 2.91 (7) | O6—O2vii | 4.69 (5) |
O2—O1iii | 2.70 (5) | O7—Ga4xxvi | 1.84 (5) |
O2—O5xxvii | 2.89 (6) | O7—Taxlix | 1.95 (6) |
O2—O4 | 3.17 (8) | O7—Ga1xlix | 1.95 (6) |
O2—O2xxxvii | 3.26 (8) | O7—La2xlix | 2.42 (6) |
O2—O1xvii | 3.13 (5) | O7—O4xlix | 3.00 (9) |
O2—O5i | 3.22 (6) | O7—O4xxvii | 2.99 (7) |
O2—Taiv | 3.43 (5) | O7—O1xxiv | 3.36 (8) |
O2—Ga1iv | 3.43 (5) | O7—O4i | 3.97 (8) |
O2—O1ii | 3.72 (7) | O7—O2xlix | 3.99 (8) |
O2—O2vii | 3.78 (9) | O7—O1l | 4.28 (8) |
O2—Ga2xxxvii | 3.89 (5) | O7—O2xxvii | 4.44 (8) |
O2—Ga4xvii | 3.99 (5) | O7—O2i | 4.67 (8) |
O2—O7vi | 3.99 (8) |
Symmetry codes: (i) −x, y, −z+1; (ii) x, y+1/2, z−1/2; (iii) −x, y+1/2, −z+1/2; (iv) x, y+1, z; (v) −x, y+1, −z+1; (vi) x, y, z−1; (vii) −x, y, −z; (viii) −x, y−1, −z+1; (ix) x, y−1, z−1; (x) −x, y−1, −z; (xi) x, y−1, z; (xii) x, y−1/2, z−1/2; (xiii) −x, y−1/2, −z+1/2; (xiv) x+1, y−1, z; (xv) −x+1, y−1/2, −z+1/2; (xvi) x−1, y−1/2, z−1/2; (xvii) −x+1, y+1/2, −z+1/2; (xviii) x+1, y, z; (xix) x−1, y, z; (xx) x−1, y, z−1; (xxi) x−1, y+1, z; (xxii) x−1, y+1/2, z−1/2; (xxiii) −x−1, y, −z; (xxiv) x, y+1/2, z+1/2; (xxv) x+1, y+1/2, z+1/2; (xxvi) x, y−1/2, z+1/2; (xxvii) −x+1, y, −z+1; (xxviii) x+1, y−1/2, z+1/2; (xxix) −x, y−1/2, −z+3/2; (xxx) x−1, y−1, z; (xxxi) −x+1, y−1, −z+1; (xxxii) −x, y−3/2, −z+1/2; (xxxiii) −x+1, y−1/2, −z+3/2; (xxxiv) x−1, y−1/2, z+1/2; (xxxv) −x−1, y−1/2, −z+1/2; (xxxvi) −x+1, y−1, −z; (xxxvii) −x+1, y, −z; (xxxviii) −x+1, y+1, −z+1; (xxxix) x+1, y+1, z; (xl) x, y+1, z−1; (xli) x+1, y+1/2, z−1/2; (xlii) −x+1, y+1, −z; (xliii) −x, y+1, −z; (xliv) −x, y+3/2, −z+1/2; (xlv) −x+1, y+3/2, −z+1/2; (xlvi) −x−1, y+1/2, −z+1/2; (xlvii) x+1, y, z+1; (xlviii) x, y+1, z+1; (xlix) x, y, z+1; (l) −x, y+1/2, −z+3/2. |
Ga5.50La3Nb0.50O14 | V = 278.5 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.991 Å | Dx = 6.383 Mg m−3 |
b = 7.991 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.037 Å | µ = 14.49 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 23.0°, θmin = 3.2° |
506 measured reflections | h = −9→9 |
506 independent reflections | k = −5→5 |
506 reflections with I > 2σ(I) | l = −7→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.038 | (Δ/σ)max < 0.001 |
wR(F2) = 0.116 | Δρmax = 1.58 e Å−3 |
S = 0.99 | Δρmin = −1.87 e Å−3 |
506 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.025 (6) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.10 (9) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 278.5 Å3 |
?, ? | Z = 1 |
a = 7.991 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.991 Å | µ = 14.49 mm−1 |
c = 5.037 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
506 measured reflections | 506 reflections with I > 2σ(I) |
506 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.038 | 0 restraints |
wR(F2) = 0.116 | Δρmax = 1.58 e Å−3 |
S = 0.99 | Δρmin = −1.87 e Å−3 |
506 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.10 (9) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43306 (11) | 0.0000 | 0.0000 | 0.0133 (3) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0163 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4769 (4) | 0.0127 (5) | |
Ga3 | −0.7679 (2) | 0.0000 | −0.5000 | 0.0134 (4) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0163 (6) | 0.50 |
O1 | −0.3333 | 0.3333 | 0.169 (3) | 0.015 (2) | |
O3 | −0.1493 (17) | 0.0698 (19) | 0.239 (2) | 0.046 (4) | |
O2 | −0.5470 (16) | 0.1485 (18) | −0.310 (2) | 0.052 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0152 (4) | 0.0095 (4) | 0.0134 (5) | 0.0047 (2) | −0.00087 (14) | −0.0017 (3) |
Ga1 | 0.0169 (8) | 0.0169 (8) | 0.0150 (12) | 0.0084 (4) | 0.000 | 0.000 |
Ga2 | 0.0143 (6) | 0.0143 (6) | 0.0096 (9) | 0.0071 (3) | 0.000 | 0.000 |
Ga3 | 0.0124 (5) | 0.0147 (7) | 0.0137 (7) | 0.0073 (4) | 0.0037 (3) | 0.0075 (6) |
Nb | 0.0169 (8) | 0.0169 (8) | 0.0150 (12) | 0.0084 (4) | 0.000 | 0.000 |
O1 | 0.012 (3) | 0.012 (3) | 0.022 (7) | 0.0058 (16) | 0.000 | 0.000 |
O3 | 0.044 (7) | 0.074 (11) | 0.047 (6) | 0.051 (9) | −0.030 (6) | −0.042 (7) |
O2 | 0.021 (5) | 0.061 (8) | 0.035 (6) | −0.008 (6) | −0.013 (4) | 0.037 (6) |
La—O3i | 2.375 (10) | O3—O2xxviii | 2.943 (14) |
La—O3 | 2.375 (10) | O3—O3ix | 3.18 (3) |
La—O2i | 2.398 (12) | O3—O2iv | 3.341 (19) |
La—O2 | 2.398 (12) | O3—O3xxxviii | 3.34 (2) |
La—O1ii | 2.516 (5) | O3—Ga2xxvi | 3.425 (9) |
La—O1 | 2.516 (5) | O3—Ga3xxv | 3.609 (10) |
La—O2iii | 2.827 (17) | O3—Lav | 3.731 (14) |
La—O2iv | 2.827 (17) | O3—O2i | 3.821 (19) |
La—Ga2 | 3.3733 (14) | O3—O3viii | 3.875 (19) |
La—Ga2v | 3.3733 (14) | O3—Ga3xxiv | 3.929 (13) |
La—Nb | 3.4604 (9) | O3—O3xlv | 4.01 (2) |
La—Ga1 | 3.4604 (9) | O3—Ga1xxix | 4.133 (12) |
Ga1—O3vi | 1.964 (10) | O3—Nbxxix | 4.133 (12) |
Ga1—O3 | 1.964 (10) | O3—O2xxix | 4.201 (19) |
Ga1—O3vii | 1.964 (10) | O3—Lavi | 4.246 (13) |
Ga1—O3viii | 1.964 (10) | O3—O1ii | 4.287 (13) |
Ga1—O3ix | 1.964 (10) | O3—Ga3xi | 4.305 (10) |
Ga1—O3i | 1.964 (10) | O3—Laxxix | 4.343 (12) |
Ga1—Laviii | 3.4604 (9) | O3—O2xv | 4.355 (18) |
Ga1—Lavi | 3.4604 (9) | O3—O2 | 4.488 (16) |
Ga1—O2x | 3.557 (13) | O3—Ga2xxxvi | 4.545 (12) |
Ga1—O2xi | 3.557 (13) | O3—Laxi | 4.637 (12) |
Ga1—O2v | 3.557 (13) | O3—O2xi | 4.633 (16) |
Ga2—O1xii | 1.784 (16) | O3—Ga2v | 4.766 (12) |
Ga2—O2i | 1.812 (10) | O3—O2xlvi | 4.759 (17) |
Ga2—O2ii | 1.812 (10) | O3—O1xii | 4.799 (18) |
Ga2—O2iii | 1.812 (10) | O3—Ga3xxix | 4.869 (11) |
Ga2—O1ii | 3.254 (16) | O3—O1v | 4.844 (17) |
Ga2—Laxi | 3.3732 (14) | O3—Laviii | 4.880 (10) |
Ga2—Laii | 3.3732 (14) | O3—Ga3x | 5.018 (11) |
Ga2—O3xiii | 3.425 (9) | O3—O3xxii | 5.0374 |
Ga2—O3xiv | 3.425 (9) | O3—O3xxix | 5.0374 |
Ga2—O3xii | 3.425 (9) | O3—O2xxx | 5.095 (14) |
Ga2—Laxv | 3.5425 (15) | O3—O2xxv | 5.069 (16) |
Ga3—O3ii | 1.812 (10) | O3—Laxxvi | 5.210 (10) |
Ga3—O3xvi | 1.812 (10) | O3—O2ii | 5.314 (17) |
Ga3—O2 | 1.830 (10) | O3—O2xxvii | 5.335 (18) |
Ga3—O2xvii | 1.830 (10) | O3—O1xxvi | 5.302 (14) |
Ga3—O3xviii | 2.527 (14) | O3—O2x | 5.309 (18) |
Ga3—O3xix | 2.527 (14) | O3—O1xlvii | 5.317 (12) |
Ga3—Nbxx | 3.1280 (10) | O3—O2ix | 5.32 (2) |
Ga3—Nbxxi | 3.1280 (10) | O3—O3iv | 5.392 (17) |
Ga3—O1xxii | 3.561 (7) | O3—O3xxvii | 5.392 (17) |
Ga3—O1ii | 3.561 (7) | O3—Ga2xxii | 5.376 (10) |
Ga3—O3xxiii | 3.609 (10) | O3—O2xxxiii | 5.445 (18) |
Ga3—O3xx | 3.609 (10) | O3—O2xlviii | 5.432 (15) |
Nb—O3vi | 1.964 (10) | O3—O2xxiv | 5.449 (18) |
Nb—O3 | 1.964 (10) | O3—Ga2xlv | 5.494 (13) |
Nb—O3vii | 1.964 (10) | O3—Laxxvii | 5.541 (10) |
Nb—O3viii | 1.964 (10) | O3—Laxlix | 5.590 (10) |
Nb—O3ix | 1.964 (10) | O3—O1xxix | 5.623 (15) |
Nb—O3i | 1.964 (10) | O3—O3l | 5.708 (7) |
Nb—Ga3xi | 3.1280 (10) | O3—O3li | 5.708 (7) |
Nb—Ga3xv | 3.1280 (10) | O3—O3xlix | 5.708 (7) |
Nb—Ga3v | 3.1280 (10) | O3—O3lii | 5.708 (7) |
Nb—Ga3xxiv | 3.1280 (10) | O3—O1x | 5.775 (11) |
Nb—Ga3xxv | 3.1280 (10) | O3—Laxv | 5.892 (15) |
Nb—Ga3x | 3.1280 (10) | O3—O2xiv | 6.05 (2) |
O1—Ga2xxvi | 1.784 (16) | O3—Laii | 6.041 (11) |
O1—Lav | 2.516 (5) | O3—O3ii | 6.074 (16) |
O1—Laxxvii | 2.516 (5) | O3—O3v | 6.074 (16) |
O1—O2iv | 2.896 (17) | O3—O2xvii | 6.034 (18) |
O1—O2 | 2.896 (18) | O3—O2xxvi | 6.068 (15) |
O1—O2xxvii | 2.896 (17) | O3—Laxlv | 6.086 (12) |
O1—O2xxviii | 3.077 (17) | O3—O3xii | 6.161 (15) |
O1—O2xxix | 3.077 (17) | O3—O3xxvi | 6.161 (15) |
O1—O2xxx | 3.077 (17) | O3—Lax | 6.141 (10) |
O1—O3 | 3.133 (10) | O2—Ga2v | 1.812 (10) |
O1—O3iv | 3.133 (10) | O2—O3xix | 2.78 (2) |
O1—O3xxvii | 3.133 (10) | O2—O2iv | 2.779 (17) |
O1—Ga2v | 3.254 (16) | O2—O2xxvii | 2.779 (17) |
O1—Ga3xxix | 3.561 (7) | O2—Laxxvii | 2.827 (17) |
O1—Ga3v | 3.561 (7) | O2—O3ii | 2.807 (16) |
O1—Ga3xxx | 3.561 (7) | O2—O2xvii | 2.81 (3) |
O1—O2i | 3.544 (14) | O2—O3xvi | 2.943 (14) |
O1—O2xix | 3.544 (14) | O2—O1xxii | 3.077 (17) |
O1—O2v | 3.544 (14) | O2—O3xxvii | 3.341 (19) |
O1—O3i | 4.287 (13) | O2—Nbxxi | 3.557 (13) |
O1—O3v | 4.287 (13) | O2—Ga1xxi | 3.557 (13) |
O1—O3xix | 4.287 (13) | O2—O1ii | 3.544 (14) |
O1—Ga3xxiv | 4.611 (11) | O2—Ga2xxii | 3.635 (16) |
O1—Ga3xxvii | 4.611 (11) | O2—O2i | 3.74 (2) |
O1—Ga1xxi | 4.691 (3) | O2—O3i | 3.821 (19) |
O1—Nbxxi | 4.691 (3) | O2—Laxxii | 3.925 (15) |
O1—Ga1xxxi | 4.691 (3) | O2—Ga3liii | 4.110 (14) |
O1—Nbxxxi | 4.691 (3) | O2—Laxvi | 4.201 (10) |
O1—O2xxxii | 4.746 (17) | O2—Ga3xxiv | 4.189 (14) |
O1—O2iii | 4.746 (17) | O2—O3xxii | 4.200 (19) |
O1—O2xxxiii | 4.746 (17) | O2—Lav | 4.255 (10) |
O1—O3xiii | 4.799 (18) | O2—Ga3xxix | 4.367 (12) |
O1—O3xxvi | 4.799 (18) | O2—Ga3xxvii | 4.392 (12) |
O1—O3xxxiv | 4.799 (18) | O2—O3xviii | 4.355 (18) |
O1—Laxxix | 4.809 (13) | O2—Ga2xxvi | 4.491 (12) |
O1—Laxxvi | 4.809 (13) | O2—O2xlviii | 4.479 (11) |
O1—Laxxx | 4.809 (13) | O2—O2xli | 4.479 (11) |
O1—O3ix | 4.844 (17) | O2—Laii | 4.507 (10) |
O1—O3ii | 4.844 (17) | O2—O2liii | 4.63 (3) |
O1—O3xxxv | 4.844 (17) | O2—O3xl | 4.633 (16) |
O1—Ga2xxxvi | 4.867 (5) | O2—O1xxxii | 4.746 (17) |
O1—Ga2xxxi | 4.867 (5) | O2—Nbxx | 4.723 (10) |
O1—O1v | 4.917 (11) | O2—Ga1xx | 4.723 (10) |
O1—O1ii | 4.917 (11) | O2—O3xxiii | 4.759 (17) |
O1—O1xxxii | 4.917 (11) | O2—Ga2liv | 4.814 (15) |
O1—O1xxix | 5.0374 | O2—Ga3lv | 4.847 (11) |
O1—O1xxii | 5.0374 | O2—Ga3xi | 4.914 (17) |
O1—Ga3xxxii | 5.244 (5) | O2—O2xxii | 5.0374 |
O1—Ga3xv | 5.244 (5) | O2—O2xxix | 5.0374 |
O1—Ga3xxxvii | 5.244 (5) | O2—O3xlii | 5.095 (14) |
O1—O3xxxviii | 5.302 (14) | O2—O2iii | 5.111 (14) |
O1—O3xii | 5.302 (14) | O2—O2xix | 5.111 (14) |
O1—O3xxxix | 5.302 (14) | O2—O3xx | 5.069 (16) |
O1—O3vi | 5.317 (12) | O2—O2xxxii | 5.24 (3) |
O1—O3xl | 5.317 (12) | O2—O2lvi | 5.19 (2) |
O1—O3xxxi | 5.317 (12) | O2—O2xxiv | 5.19 (2) |
O1—O2xvii | 5.55 (2) | O2—Laxxiv | 5.269 (11) |
O1—O2xli | 5.55 (2) | O2—O3v | 5.314 (17) |
O1—O2xxiv | 5.55 (2) | O2—O3iv | 5.335 (18) |
O1—O3xxii | 5.623 (15) | O2—O3xxi | 5.310 (18) |
O1—O3xvi | 5.623 (15) | O2—O3ix | 5.32 (2) |
O1—O3xlii | 5.623 (15) | O2—O3xxxv | 5.445 (18) |
O1—O1xxvi | 5.693 (18) | O2—O3xli | 5.432 (15) |
O1—O1xii | 5.693 (18) | O2—O3lvi | 5.449 (18) |
O1—O1xliii | 5.693 (18) | O2—Lalvi | 5.474 (13) |
O1—O3vii | 5.775 (11) | O2—O2lv | 5.54 (2) |
O1—O3xliv | 5.775 (11) | O2—O2lvii | 5.54 (2) |
O1—O3xxi | 5.775 (11) | O2—O1lvi | 5.55 (2) |
O1—Lavi | 5.829 (2) | O2—Ga3xxxii | 5.710 (16) |
O1—Laii | 5.829 (2) | O2—O2xlii | 5.753 (8) |
O1—Laxxxi | 5.829 (2) | O2—O2xvi | 5.753 (8) |
O1—O2xxxv | 6.164 (10) | O2—O2xxviii | 5.753 (8) |
O1—O2ix | 6.164 (10) | O2—O2xxx | 5.753 (8) |
O1—O2ii | 6.164 (10) | O2—O2ii | 5.746 (16) |
O1—O3xxix | 6.226 (17) | O2—O2v | 5.746 (16) |
O3—Ga3v | 1.812 (10) | O2—Ga3v | 5.768 (11) |
O3—Ga3xv | 2.527 (14) | O2—Laxi | 5.850 (14) |
O3—O3i | 2.60 (2) | O2—O3xxxiv | 6.05 (2) |
O3—O3vi | 2.684 (16) | O2—O3xvii | 6.034 (18) |
O3—O3vii | 2.684 (16) | O2—O3xii | 6.068 (15) |
O3—O2iii | 2.78 (2) | O2—O2xi | 6.01 (3) |
O3—O3xiii | 2.80 (3) | O2—O2xl | 6.01 (3) |
O3—O2v | 2.807 (16) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x−1, −x+y−1, −z; (iv) −y, x−y+1, z; (v) y, x+1, −z; (vi) −x+y, −x, z; (vii) −y, x−y, z; (viii) y, x, −z; (ix) −x, −x+y, −z; (x) x+1, y, z; (xi) −x+y−1, −x−1, z; (xii) y−1, x, −z+1; (xiii) x−y, −y, −z+1; (xiv) −x−1, −x+y−1, −z+1; (xv) −x+y−1, −x−1, z+1; (xvi) −x+y−1, −x, z−1; (xvii) x−y, −y, −z−1; (xviii) −y−1, x−y, z−1; (xix) −x−1, −x+y, −z; (xx) x−1, y, z−1; (xxi) x−1, y, z; (xxii) x, y, z−1; (xxiii) x−y−1, −y, −z; (xxiv) y, x+1, −z−1; (xxv) x+1, y, z+1; (xxvi) y, x+1, −z+1; (xxvii) −x+y−1, −x, z; (xxviii) −y, x−y+1, z+1; (xxix) x, y, z+1; (xxx) −x+y−1, −x, z+1; (xxxi) x, y+1, z; (xxxii) y−1, x+1, −z; (xxxiii) x−y+1, −y+1, −z; (xxxiv) −x−1, −x+y, −z+1; (xxxv) x−y, −y+1, −z; (xxxvi) x+1, y+1, z; (xxxvii) x+1, y+1, z+1; (xxxviii) −x, −x+y, −z+1; (xxxix) x−y, −y+1, −z+1; (xl) −y−1, x−y, z; (xli) −x−1, −x+y, −z−1; (xlii) −y, x−y+1, z−1; (xliii) y−1, x+1, −z+1; (xliv) −x+y, −x+1, z; (xlv) y, x, −z+1; (xlvi) x−y+1, −y, −z; (xlvii) x, y−1, z; (xlviii) −x−1, −x+y−1, −z−1; (xlix) −x+y, −x, z+1; (l) −x+y, −x, z−1; (li) −y, x−y, z−1; (lii) −y, x−y, z+1; (liii) y−1, x+1, −z−1; (liv) x, y+1, z−1; (lv) −x+y−2, −x−1, z; (lvi) y−1, x, −z−1; (lvii) −y−1, x−y+1, z. |
Ga5.54La3O14Ta0.46 | V = 276.3 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.972 Å | Dx = 6.671 Mg m−3 |
b = 7.972 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.021 Å | µ = 15.42 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 23.0°, θmin = 3.2° |
483 measured reflections | h = −10→10 |
483 independent reflections | k = −11→11 |
483 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.046 | (Δ/σ)max < 0.001 |
wR(F2) = 0.132 | Δρmax = 2.06 e Å−3 |
S = 1.10 | Δρmin = −2.00 e Å−3 |
483 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.040 (9) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.13 (11) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 276.3 Å3 |
?, ? | Z = 1 |
a = 7.972 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.972 Å | µ = 15.42 mm−1 |
c = 5.021 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
483 measured reflections | 483 reflections with I > 2σ(I) |
483 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.046 | 0 restraints |
wR(F2) = 0.132 | Δρmax = 2.06 e Å−3 |
S = 1.10 | Δρmin = −2.00 e Å−3 |
483 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.13 (11) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43528 (17) | 0.0000 | 0.0000 | 0.0191 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0230 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0230 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4800 (5) | 0.0169 (6) | |
Ga3 | 0.0000 | 0.2340 (3) | 0.5000 | 0.0179 (5) | |
O1 | −0.3333 | 0.3333 | 0.166 (3) | 0.018 (3) | |
O2 | −0.452 (2) | −0.293 (4) | 0.305 (3) | 0.074 (8) | |
O3 | −0.149 (2) | 0.076 (3) | 0.238 (2) | 0.047 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0259 (6) | 0.0128 (5) | 0.0142 (6) | 0.0064 (3) | −0.0013 (2) | −0.0027 (4) |
Ga1 | 0.0300 (8) | 0.0300 (8) | 0.0089 (8) | 0.0150 (4) | 0.000 | 0.000 |
Ta | 0.0300 (8) | 0.0300 (8) | 0.0089 (8) | 0.0150 (4) | 0.000 | 0.000 |
Ga2 | 0.0176 (7) | 0.0176 (7) | 0.0153 (12) | 0.0088 (4) | 0.000 | 0.000 |
Ga3 | 0.0237 (11) | 0.0178 (7) | 0.0141 (9) | 0.0119 (6) | −0.0077 (8) | −0.0039 (4) |
O1 | 0.022 (5) | 0.022 (5) | 0.011 (6) | 0.011 (2) | 0.000 | 0.000 |
O2 | 0.032 (7) | 0.16 (2) | 0.046 (8) | 0.056 (11) | −0.031 (6) | −0.071 (11) |
O3 | 0.037 (8) | 0.079 (14) | 0.040 (7) | 0.041 (10) | −0.029 (6) | −0.038 (9) |
La—O3i | 2.371 (12) | Ta—Ga3x | 3.1278 (14) |
La—O3 | 2.371 (12) | Ta—Ga3vi | 3.1278 (14) |
La—O2ii | 2.429 (19) | Ta—Ga3xi | 3.1279 (14) |
La—O2iii | 2.429 (19) | Ta—Ga3vii | 3.1279 (14) |
La—O1 | 2.501 (5) | Ta—Ga3 | 3.1279 (14) |
La—O1iv | 2.501 (5) | Ta—Ga3xii | 3.1279 (14) |
La—O2 | 2.74 (2) | Ga2—O1xiii | 1.780 (15) |
La—O2i | 2.74 (2) | Ga2—O2xiv | 1.806 (14) |
La—Ga2 | 3.3720 (17) | Ga2—O2 | 1.806 (14) |
La—Ga2v | 3.3720 (17) | Ga2—O2ii | 1.806 (14) |
La—Ga1 | 3.4701 (13) | Ga2—Laxiv | 3.3719 (17) |
La—Ta | 3.4701 (13) | Ga2—Laiv | 3.3720 (17) |
Ga1—O3vi | 1.981 (13) | Ga2—Laxv | 3.5185 (17) |
Ga1—O3vii | 1.981 (13) | Ga2—Laxvi | 3.5185 (17) |
Ga1—O3viii | 1.981 (13) | Ga2—Laxiii | 3.5185 (17) |
Ga1—O3 | 1.981 (13) | Ga3—O3xvii | 1.799 (12) |
Ga1—O3ix | 1.981 (13) | Ga3—O3 | 1.799 (12) |
Ga1—O3i | 1.981 (13) | Ga3—O2viii | 1.838 (13) |
Ga1—Lavi | 3.4700 (13) | Ga3—O2xviii | 1.838 (13) |
Ga1—Laviii | 3.4700 (13) | Ga3—Taxvi | 3.1279 (14) |
Ta—O3vi | 1.981 (13) | O1—Ga2xix | 1.780 (15) |
Ta—O3vii | 1.981 (13) | O1—Lav | 2.501 (5) |
Ta—O3viii | 1.981 (13) | O1—Laxx | 2.501 (5) |
Ta—O3 | 1.981 (13) | O2—Ga3vii | 1.838 (13) |
Ta—O3ix | 1.981 (13) | O2—Laxiv | 2.429 (19) |
Ta—O3i | 1.981 (13) | ||
O3i—La—O3 | 66.8 (6) | O3vi—Ta—Ga3vi | 32.3 (4) |
O3i—La—O2ii | 138.2 (6) | O3vii—Ta—Ga3vi | 113.3 (3) |
O3—La—O2ii | 108.0 (6) | O3viii—Ta—Ga3vi | 97.1 (4) |
O3i—La—O2iii | 108.0 (6) | O3—Ta—Ga3vi | 159.0 (5) |
O3—La—O2iii | 138.2 (6) | O3ix—Ta—Ga3vi | 55.1 (5) |
O2ii—La—O2iii | 101.6 (9) | O3i—Ta—Ga3vi | 87.9 (3) |
O3i—La—O1 | 122.9 (4) | Ga3x—Ta—Ga3vi | 106.76 (7) |
O3—La—O1 | 78.6 (4) | O3vi—Ta—Ga3xi | 55.1 (5) |
O2ii—La—O1 | 94.4 (4) | O3vii—Ta—Ga3xi | 97.1 (4) |
O2iii—La—O1 | 70.3 (5) | O3viii—Ta—Ga3xi | 159.0 (5) |
O3i—La—O1iv | 78.6 (4) | O3—Ta—Ga3xi | 113.3 (3) |
O3—La—O1iv | 122.9 (4) | O3ix—Ta—Ga3xi | 87.9 (3) |
O2ii—La—O1iv | 70.3 (5) | O3i—Ta—Ga3xi | 32.3 (4) |
O2iii—La—O1iv | 94.4 (4) | Ga3x—Ta—Ga3xi | 145.30 (3) |
O1—La—O1iv | 156.18 (8) | Ga3vi—Ta—Ga3xi | 62.21 (6) |
O3i—La—O2 | 78.7 (5) | O3vi—Ta—Ga3vii | 113.3 (3) |
O3—La—O2 | 64.2 (6) | O3vii—Ta—Ga3vii | 32.3 (4) |
O2ii—La—O2 | 63.5 (6) | O3viii—Ta—Ga3vii | 87.9 (3) |
O2iii—La—O2 | 157.6 (3) | O3—Ta—Ga3vii | 55.0 (5) |
O1—La—O2 | 124.9 (4) | O3ix—Ta—Ga3vii | 159.0 (5) |
O1iv—La—O2 | 65.5 (4) | O3i—Ta—Ga3vii | 97.1 (4) |
O3i—La—O2i | 64.2 (6) | Ga3x—Ta—Ga3vii | 62.21 (6) |
O3—La—O2i | 78.7 (5) | Ga3vi—Ta—Ga3vii | 145.30 (3) |
O2ii—La—O2i | 157.6 (3) | Ga3xi—Ta—Ga3vii | 106.76 (7) |
O2iii—La—O2i | 63.5 (6) | O3vi—Ta—Ga3 | 159.0 (5) |
O1—La—O2i | 65.5 (4) | O3vii—Ta—Ga3 | 87.9 (3) |
O1iv—La—O2i | 124.9 (4) | O3viii—Ta—Ga3 | 55.0 (5) |
O2—La—O2i | 135.5 (6) | O3—Ta—Ga3 | 32.3 (4) |
O3i—La—Ga2 | 109.8 (4) | O3ix—Ta—Ga3 | 97.1 (4) |
O3—La—Ga2 | 85.3 (4) | O3i—Ta—Ga3 | 113.3 (3) |
O2ii—La—Ga2 | 31.2 (4) | Ga3x—Ta—Ga3 | 62.20 (6) |
O2iii—La—Ga2 | 131.4 (4) | Ga3vi—Ta—Ga3 | 145.30 (3) |
O1—La—Ga2 | 111.0 (3) | Ga3xi—Ta—Ga3 | 145.30 (3) |
O1iv—La—Ga2 | 65.0 (3) | Ga3vii—Ta—Ga3 | 62.20 (6) |
O2—La—Ga2 | 32.3 (3) | O3vi—Ta—Ga3xii | 87.9 (3) |
O2i—La—Ga2 | 163.9 (3) | O3vii—Ta—Ga3xii | 159.0 (5) |
O3i—La—Ga2v | 85.3 (4) | O3viii—Ta—Ga3xii | 113.3 (3) |
O3—La—Ga2v | 109.8 (4) | O3—Ta—Ga3xii | 97.1 (4) |
O2ii—La—Ga2v | 131.4 (4) | O3ix—Ta—Ga3xii | 32.3 (4) |
O2iii—La—Ga2v | 31.2 (4) | O3i—Ta—Ga3xii | 55.0 (5) |
O1—La—Ga2v | 65.0 (3) | Ga3x—Ta—Ga3xii | 145.30 (3) |
O1iv—La—Ga2v | 111.0 (3) | Ga3vi—Ta—Ga3xii | 62.20 (6) |
O2—La—Ga2v | 163.9 (3) | Ga3xi—Ta—Ga3xii | 62.20 (6) |
O2i—La—Ga2v | 32.3 (3) | Ga3vii—Ta—Ga3xii | 145.29 (3) |
Ga2—La—Ga2v | 162.40 (4) | Ga3—Ta—Ga3xii | 106.76 (7) |
O3i—La—Ga1 | 33.4 (3) | O1xiii—Ga2—O2xiv | 119.2 (4) |
O3—La—Ga1 | 33.4 (3) | O1xiii—Ga2—O2 | 119.2 (4) |
O2ii—La—Ga1 | 129.2 (4) | O2xiv—Ga2—O2 | 98.3 (5) |
O2iii—La—Ga1 | 129.2 (4) | O1xiii—Ga2—O2ii | 119.2 (4) |
O1—La—Ga1 | 101.91 (4) | O2xiv—Ga2—O2ii | 98.3 (5) |
O1iv—La—Ga1 | 101.91 (4) | O2—Ga2—O2ii | 98.3 (5) |
O2—La—Ga1 | 67.8 (3) | O1xiii—Ga2—Laxiv | 135.62 (3) |
O2i—La—Ga1 | 67.8 (3) | O2xiv—Ga2—Laxiv | 54.2 (8) |
Ga2—La—Ga1 | 98.80 (2) | O2—Ga2—Laxiv | 44.2 (6) |
Ga2v—La—Ga1 | 98.80 (2) | O2ii—Ga2—Laxiv | 104.9 (4) |
O3i—La—Ta | 33.4 (3) | O1xiii—Ga2—La | 135.62 (3) |
O3—La—Ta | 33.4 (3) | O2xiv—Ga2—La | 104.9 (4) |
O2ii—La—Ta | 129.2 (4) | O2—Ga2—La | 54.2 (8) |
O2iii—La—Ta | 129.2 (4) | O2ii—Ga2—La | 44.2 (6) |
O1—La—Ta | 101.91 (4) | Laxiv—Ga2—La | 74.56 (4) |
O1iv—La—Ta | 101.91 (4) | O1xiii—Ga2—Laiv | 135.62 (3) |
O2—La—Ta | 67.8 (3) | O2xiv—Ga2—Laiv | 44.2 (6) |
O2i—La—Ta | 67.8 (3) | O2—Ga2—Laiv | 104.9 (4) |
Ga2—La—Ta | 98.80 (2) | O2ii—Ga2—Laiv | 54.1 (8) |
Ga2v—La—Ta | 98.80 (2) | Laxiv—Ga2—Laiv | 74.56 (4) |
Ga1—La—Ta | 0.0 | La—Ga2—Laiv | 74.56 (4) |
O3vi—Ga1—O3vii | 82.4 (6) | O1xiii—Ga2—Laxv | 42.09 (3) |
O3vi—Ga1—O3viii | 105.6 (11) | O2xiv—Ga2—Laxv | 97.7 (5) |
O3vii—Ga1—O3viii | 87.3 (5) | O2—Ga2—Laxv | 90.5 (6) |
O3vi—Ga1—O3 | 163.0 (10) | O2ii—Ga2—Laxv | 160.5 (5) |
O3vii—Ga1—O3 | 87.3 (5) | Laxiv—Ga2—Laxv | 93.530 (7) |
O3viii—Ga1—O3 | 87.3 (5) | La—Ga2—Laxv | 139.889 (4) |
O3vi—Ga1—O3ix | 87.3 (5) | Laiv—Ga2—Laxv | 139.888 (4) |
O3vii—Ga1—O3ix | 163.0 (10) | O1xiii—Ga2—Laxvi | 42.09 (3) |
O3viii—Ga1—O3ix | 82.4 (6) | O2xiv—Ga2—Laxvi | 160.5 (5) |
O3—Ga1—O3ix | 105.6 (11) | O2—Ga2—Laxvi | 97.7 (5) |
O3vi—Ga1—O3i | 87.3 (5) | O2ii—Ga2—Laxvi | 90.5 (6) |
O3vii—Ga1—O3i | 105.6 (11) | Laxiv—Ga2—Laxvi | 139.889 (4) |
O3viii—Ga1—O3i | 163.0 (10) | La—Ga2—Laxvi | 93.529 (7) |
O3—Ga1—O3i | 82.4 (6) | Laiv—Ga2—Laxvi | 139.887 (4) |
O3ix—Ga1—O3i | 87.3 (5) | Laxv—Ga2—Laxvi | 70.97 (4) |
O3vi—Ga1—Lavi | 41.2 (3) | O1xiii—Ga2—Laxiii | 42.09 (3) |
O3vii—Ga1—Lavi | 41.2 (3) | O2xiv—Ga2—Laxiii | 90.5 (6) |
O3viii—Ga1—Lavi | 98.5 (5) | O2—Ga2—Laxiii | 160.5 (5) |
O3—Ga1—Lavi | 127.2 (5) | O2ii—Ga2—Laxiii | 97.7 (5) |
O3ix—Ga1—Lavi | 127.2 (5) | Laxiv—Ga2—Laxiii | 139.888 (4) |
O3i—Ga1—Lavi | 98.5 (5) | La—Ga2—Laxiii | 139.887 (4) |
O3vi—Ga1—Laviii | 98.5 (5) | Laiv—Ga2—Laxiii | 93.528 (7) |
O3vii—Ga1—Laviii | 127.2 (5) | Laxv—Ga2—Laxiii | 70.97 (4) |
O3viii—Ga1—Laviii | 41.2 (3) | Laxvi—Ga2—Laxiii | 70.97 (4) |
O3—Ga1—Laviii | 98.5 (5) | O3xvii—Ga3—O3 | 136.4 (10) |
O3ix—Ga1—Laviii | 41.2 (3) | O3xvii—Ga3—O2viii | 105.7 (7) |
O3i—Ga1—Laviii | 127.2 (5) | O3—Ga3—O2viii | 100.1 (6) |
Lavi—Ga1—Laviii | 120.0 | O3xvii—Ga3—O2xviii | 100.1 (6) |
O3vi—Ga1—La | 127.2 (5) | O3—Ga3—O2xviii | 105.7 (7) |
O3vii—Ga1—La | 98.5 (5) | O2viii—Ga3—O2xviii | 106.4 (16) |
O3viii—Ga1—La | 127.2 (5) | O3xvii—Ga3—Taxvi | 36.1 (4) |
O3—Ga1—La | 41.2 (3) | O3—Ga3—Taxvi | 111.4 (6) |
O3ix—Ga1—La | 98.5 (5) | O2viii—Ga3—Taxvi | 141.8 (5) |
O3i—Ga1—La | 41.2 (3) | O2xviii—Ga3—Taxvi | 85.9 (6) |
Lavi—Ga1—La | 120.0 | O3xvii—Ga3—Ta | 111.4 (6) |
Laviii—Ga1—La | 120.0 | O3—Ga3—Ta | 36.1 (4) |
O3vi—Ta—O3vii | 82.4 (6) | O2viii—Ga3—Ta | 85.9 (6) |
O3vi—Ta—O3viii | 105.6 (11) | O2xviii—Ga3—Ta | 141.8 (5) |
O3vii—Ta—O3viii | 87.3 (5) | Taxvi—Ga3—Ta | 106.76 (7) |
O3vi—Ta—O3 | 163.0 (10) | Ga2xix—O1—La | 109.4 (3) |
O3vii—Ta—O3 | 87.3 (5) | Ga2xix—O1—Lav | 109.4 (3) |
O3viii—Ta—O3 | 87.3 (5) | La—O1—Lav | 109.5 (3) |
O3vi—Ta—O3ix | 87.3 (5) | Ga2xix—O1—Laxx | 109.4 (3) |
O3vii—Ta—O3ix | 163.0 (10) | La—O1—Laxx | 109.5 (3) |
O3viii—Ta—O3ix | 82.4 (6) | Lav—O1—Laxx | 109.5 (3) |
O3—Ta—O3ix | 105.6 (11) | Ga3vii—O2—Ga2 | 118.4 (7) |
O3vi—Ta—O3i | 87.3 (5) | Ga3vii—O2—Laxiv | 116.4 (9) |
O3vii—Ta—O3i | 105.6 (11) | Ga2—O2—Laxiv | 104.6 (9) |
O3viii—Ta—O3i | 163.0 (10) | Ga3vii—O2—La | 116.4 (11) |
O3—Ta—O3i | 82.4 (6) | Ga2—O2—La | 93.5 (8) |
O3ix—Ta—O3i | 87.3 (5) | Laxiv—O2—La | 104.3 (5) |
O3vi—Ta—Ga3x | 97.1 (4) | Ga3—O3—Ta | 111.6 (7) |
O3vii—Ta—Ga3x | 55.1 (5) | Ga3—O3—Ga1 | 111.6 (7) |
O3viii—Ta—Ga3x | 32.3 (4) | Ta—O3—Ga1 | 0.0 |
O3—Ta—Ga3x | 87.9 (3) | Ga3—O3—La | 139.6 (7) |
O3ix—Ta—Ga3x | 113.3 (3) | Ta—O3—La | 105.4 (4) |
O3i—Ta—Ga3x | 159.0 (5) | Ga1—O3—La | 105.4 (4) |
Symmetry codes: (i) x−y, −y, −z; (ii) −y−1, x−y, z; (iii) −x−1, −x+y, −z; (iv) y−1, x, −z; (v) y, x+1, −z; (vi) y, x, −z; (vii) −y, x−y, z; (viii) −x+y, −x, z; (ix) −x, −x+y, −z; (x) y, x, −z+1; (xi) −y, x−y, z−1; (xii) x, y, z−1; (xiii) y−1, x, −z+1; (xiv) −x+y−1, −x−1, z; (xv) −x+y−1, −x−1, z+1; (xvi) x, y, z+1; (xvii) −x, −x+y, −z+1; (xviii) x−y, −y, −z+1; (xix) y, x+1, −z+1; (xx) −x+y−1, −x, z. |
Ga11La6O28Ta | V = 552.7 Å3 |
Mr = 2229.33 | Z = 1 |
?, ? | F(000) = 980 |
a = 5.021 Å | Dx = 6.698 Mg m−3 |
b = 7.972 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 13.808 Å | µ = 15.58 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 90° |
Radiation source: fine-focus sealed tube | Rint = 0.058 |
Graphite monochromator | θmax = 23.0°, θmin = 3.2° |
1086 measured reflections | h = −6→6 |
757 independent reflections | k = −6→7 |
755 reflections with I > 2σ(I) | l = −19→19 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.048 | (Δ/σ)max = 1.264 |
wR(F2) = 0.127 | Δρmax = 1.50 e Å−3 |
S = 1.09 | Δρmin = −2.20 e Å−3 |
757 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
75 parameters | Extinction coefficient: 0.0084 (13) |
1 restraint | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.03 (9) |
Ga11La6O28Ta | γ = 90° |
Mr = 2229.33 | V = 552.7 Å3 |
?, ? | Z = 1 |
a = 5.021 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.972 Å | µ = 15.58 mm−1 |
c = 13.808 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1086 measured reflections | 755 reflections with I > 2σ(I) |
757 independent reflections | Rint = 0.058 |
R[F2 > 2σ(F2)] = 0.048 | (Δ/σ)max = 1.264 |
wR(F2) = 0.127 | Δρmax = 1.50 e Å−3 |
S = 1.09 | Δρmin = −2.20 e Å−3 |
757 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
75 parameters | Absolute structure parameter: −0.03 (9) |
1 restraint |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.0003 (7) | 0.7811 (3) | 0.2178 (3) | 0.0211 (8) | |
La2 | 0.0000 | 0.4332 (6) | 0.0000 | 0.0193 (11) | |
Ga1 | 0.0000 | −0.0027 (8) | 0.0000 | 0.0258 (9) | 0.50 |
Ta | 0.0000 | −0.0027 (8) | 0.0000 | 0.0258 (9) | 0.50 |
Ga2 | 0.4800 (4) | 0.4971 (14) | 0.1659 (7) | 0.0181 (6) | |
Ga3 | −0.5000 | 0.7632 (11) | 0.0000 | 0.017 (2) | |
Ga4 | 0.4952 (13) | 0.6160 (11) | 0.3834 (6) | 0.0205 (13) | |
O1 | 0.167 (3) | 0.008 (7) | 0.326 (3) | 0.016 (4)* | |
O2 | 0.282 (4) | 0.648 (3) | 0.0932 (19) | 0.010 (5)* | |
O3 | 0.304 (5) | 0.073 (5) | 0.779 (3) | 0.019 (6)* | |
O4 | 0.360 (6) | 0.288 (5) | 0.192 (3) | 0.031 (6)* | |
O5 | 0.266 (6) | 0.885 (5) | 0.921 (3) | 0.027 (8)* | |
O6 | 0.198 (5) | 0.989 (4) | 0.118 (2) | 0.019 (6)* | |
O7 | 0.249 (6) | 0.191 (4) | 0.964 (2) | 0.013 (6)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0147 (11) | 0.0033 (15) | 0.045 (3) | −0.0006 (10) | −0.0007 (15) | −0.0038 (13) |
La2 | 0.0139 (18) | 0.021 (3) | 0.023 (3) | 0.000 | 0.0055 (18) | 0.000 |
Ga1 | 0.0099 (7) | 0.009 (3) | 0.058 (5) | 0.000 | 0.004 (2) | 0.000 |
Ta | 0.0099 (7) | 0.009 (3) | 0.058 (5) | 0.000 | 0.004 (2) | 0.000 |
Ga2 | 0.0172 (10) | 0.013 (3) | 0.024 (3) | −0.003 (3) | 0.010 (3) | −0.001 (3) |
Ga3 | 0.012 (3) | 0.000 (4) | 0.039 (7) | 0.000 | −0.005 (4) | 0.000 |
Ga4 | 0.0139 (18) | 0.014 (4) | 0.033 (4) | 0.004 (2) | 0.010 (3) | −0.003 (3) |
La1—O6 | 2.37 (3) | O2—La1xviii | 4.13 (2) |
La1—O5i | 2.47 (4) | O2—La1xiii | 4.17 (3) |
La1—O4ii | 2.19 (3) | O2—Ga4xv | 4.40 (3) |
La1—O3iii | 2.40 (3) | O2—O7xxix | 4.41 (4) |
La1—O1iv | 2.50 (6) | O2—O3xxvii | 4.36 (3) |
La1—O1ii | 2.41 (5) | O2—O6xix | 4.77 (4) |
La1—O3v | 2.78 (4) | O2—Ga2xx | 4.32 (2) |
La1—O2 | 2.47 (2) | O2—O4xvii | 3.64 (5) |
La1—Ga2ii | 3.368 (8) | O2—O7i | 4.59 (5) |
La1—Ga2 | 3.385 (9) | O2—La1vii | 4.65 (3) |
La1—Ga1iv | 3.466 (5) | O2—O6vii | 4.66 (4) |
La1—Taiv | 3.466 (5) | O2—O1iv | 4.36 (6) |
La2—O7i | 2.36 (3) | O2—O4xix | 5.20 (5) |
La2—O7vi | 2.36 (3) | O2—Ga2xvii | 4.50 (3) |
La2—O2vii | 2.57 (3) | O2—Ga1xli | 4.73 (2) |
La2—O2 | 2.57 (3) | O2—Taxli | 4.73 (2) |
La2—O1ii | 2.61 (4) | O2—O7xlii | 4.68 (5) |
La2—O1iii | 2.61 (4) | O2—Ga4iii | 4.84 (3) |
La2—O4 | 3.41 (4) | O2—O3v | 4.83 (4) |
La2—O4vii | 3.41 (4) | O2—O7xxvii | 4.99 (4) |
La2—Ga2 | 3.364 (7) | O2—O2xx | 5.0210 (1) |
La2—Ga2vii | 3.364 (7) | O2—O2xviii | 5.0210 (1) |
La2—Ga1 | 3.475 (8) | O2—O4ii | 4.52 (4) |
La2—Ta | 3.475 (8) | O2—O6xv | 4.93 (4) |
Ga1—O6viii | 1.91 (3) | O2—Ga4xii | 5.25 (3) |
Ga1—O6ix | 1.91 (3) | O2—La1xv | 5.32 (3) |
Ga1—O5x | 1.95 (4) | O2—Ga2vii | 5.38 (3) |
Ga1—O5xi | 1.95 (4) | O2—O3xvii | 5.57 (5) |
Ga1—O7vi | 2.04 (3) | O2—O3xlii | 5.51 (4) |
Ga1—O7i | 2.04 (3) | O2—O3xxix | 5.33 (5) |
Ga1—O2viii | 3.38 (3) | O2—La1xix | 5.71 (2) |
Ga1—O2ix | 3.38 (3) | O2—Ga4ii | 5.41 (2) |
Ga1—La1viii | 3.466 (5) | O2—O1xl | 5.87 (4) |
Ga1—La1ix | 3.466 (5) | O2—O3xxiii | 5.57 (4) |
Ga1—O3i | 3.47 (3) | O2—O3xl | 5.76 (4) |
Ta—O6viii | 1.91 (3) | O2—O3ii | 5.95 (4) |
Ta—O6ix | 1.91 (3) | O2—O3i | 5.72 (4) |
Ta—O5x | 1.95 (4) | O2—La1xii | 6.12 (3) |
Ta—O5xi | 1.95 (4) | O2—La1ii | 5.86 (3) |
Ta—O7vi | 2.04 (3) | O2—O3vi | 6.31 (4) |
Ta—O7i | 2.04 (3) | O2—O1xli | 6.19 (5) |
Ta—Ga4xii | 3.110 (7) | O2—O2xvii | 6.28 (4) |
Ta—Ga4xiii | 3.110 (7) | O2—O2xv | 6.28 (4) |
Ta—Ga3ix | 3.128 (7) | O2—O1xxiii | 6.80 (4) |
Ta—Ga3xiv | 3.128 (7) | O2—O1xliii | 6.85 (6) |
Ta—Ga4xv | 3.149 (7) | O2—O2ii | 6.53 (4) |
Ta—Ga4xvi | 3.149 (7) | O2—O2xiii | 6.53 (4) |
Ga2—O1xvii | 1.780 (14) | O2—O1xliv | 7.04 (6) |
Ga2—O3iii | 1.89 (3) | O2—O1xxii | 7.07 (5) |
Ga2—O2 | 1.85 (3) | O2—O1xlv | 7.31 (6) |
Ga2—O4 | 1.81 (4) | O2—O3xxiv | 7.38 (4) |
Ga2—O1ii | 3.250 (14) | O2—O3xlvi | 7.53 (4) |
Ga2—La1xiii | 3.368 (8) | O2—O1xlvii | 7.48 (6) |
Ga2—La1xv | 3.516 (8) | O2—O1xlviii | 7.44 (3) |
Ga2—La2xviii | 3.510 (6) | O3—Ga2xxviii | 1.89 (3) |
Ga2—La1xviii | 3.528 (8) | O3—Ga4xxviii | 1.77 (4) |
Ga2—O2xix | 3.96 (3) | O3—La1xxviii | 2.40 (3) |
Ga3—O2vii | 1.92 (2) | O3—O5ix | 2.48 (5) |
Ga3—O2xx | 1.92 (2) | O3—La1x | 2.78 (4) |
Ga3—O5i | 1.88 (3) | O3—O2xxviii | 2.63 (4) |
Ga3—O5xxi | 1.88 (3) | O3—O7 | 2.74 (5) |
Ga3—Taiv | 3.128 (7) | O3—O4xxviii | 2.59 (4) |
Ga3—Taxxii | 3.128 (7) | O3—O1i | 2.82 (4) |
Ga3—O1xxiii | 3.56 (5) | O3—O4xxix | 2.44 (5) |
Ga3—O1ii | 3.56 (5) | O3—O6xxxiii | 2.96 (4) |
Ga3—O3v | 4.05 (4) | O3—O1xxix | 3.07 (3) |
Ga3—O3xxiv | 4.05 (4) | O3—O6x | 2.97 (4) |
Ga3—O3ii | 4.25 (4) | O3—Ga1xlix | 3.47 (3) |
Ga3—O3xxiii | 4.25 (4) | O3—Taxlix | 3.47 (3) |
Ga4—O4xvii | 1.87 (3) | O3—O1xxv | 3.60 (7) |
Ga4—O7iii | 1.77 (3) | O3—O4i | 3.77 (3) |
Ga4—O3iii | 1.77 (4) | O3—Ga2xxix | 3.63 (4) |
Ga4—O6xv | 1.84 (3) | O3—O6xxviii | 4.02 (5) |
Ga4—Taxxv | 3.110 (7) | O3—Ga3l | 4.05 (4) |
Ga4—Taxxvi | 3.148 (7) | O3—La1xxx | 3.96 (3) |
Ga4—O1iv | 3.62 (5) | O3—La1xxxiii | 4.20 (3) |
Ga4—O1xvii | 3.47 (4) | O3—La2xxviii | 4.29 (3) |
Ga4—O2xv | 3.91 (3) | O3—Ga4xxxiii | 4.40 (3) |
Ga4—O3xxvii | 4.40 (3) | O3—Ga3xxx | 4.25 (4) |
Ga4—O2 | 4.15 (3) | O3—O5xxxv | 4.29 (5) |
Ga4—O2xvii | 4.40 (3) | O3—Ga4xxxvi | 4.32 (3) |
O1—Ga2xv | 1.780 (14) | O3—O2xxxiii | 4.36 (3) |
O1—La2xxviii | 2.61 (4) | O3—Ga2xxxvi | 4.46 (3) |
O1—La1ix | 2.50 (6) | O3—O7li | 4.30 (5) |
O1—La1xiii | 2.41 (5) | O3—O3lii | 4.52 (2) |
O1—O3i | 2.82 (4) | O3—O3xxxv | 4.52 (2) |
O1—O2xiii | 2.75 (4) | O3—O1xxviii | 4.61 (6) |
O1—O4xiii | 3.19 (5) | O3—O5xxxi | 4.68 (5) |
O1—O7xii | 3.19 (6) | O3—La2xlix | 4.46 (3) |
O1—O3xxix | 3.07 (3) | O3—Ga2xxxiii | 4.78 (4) |
O1—O6ix | 2.88 (6) | O3—O7liii | 4.60 (4) |
O1—O2xv | 3.18 (4) | O3—Ga1liv | 4.68 (3) |
O1—O4xv | 2.97 (5) | O3—Taliv | 4.68 (3) |
O1—O5xii | 3.31 (7) | O3—O6lv | 4.77 (5) |
O1—Ga2xiii | 3.250 (14) | O3—Ga4xxxv | 4.79 (3) |
O1—Ga4ix | 3.62 (5) | O3—O2x | 4.83 (4) |
O1—Ga3xxx | 3.56 (5) | O3—O7xxxv | 5.06 (4) |
O1—Ga4xv | 3.47 (4) | O3—O5lvi | 4.92 (6) |
O1—O4 | 3.06 (5) | O3—O3xx | 5.0210 (3) |
O1—O2xxviii | 3.89 (6) | O3—O3xviii | 5.0210 (3) |
O1—O3xii | 3.60 (7) | O3—O3lvii | 5.08 (3) |
O1—O6xiii | 4.32 (6) | O3—O3xxxi | 5.08 (3) |
O1—O5x | 4.16 (6) | O3—Ga4xxix | 4.97 (4) |
O1—O7xxxi | 4.37 (4) | O3—O7xxxi | 5.32 (5) |
O1—O2ix | 4.36 (6) | O3—La2xxx | 5.32 (3) |
O1—Ga4xxxii | 4.67 (4) | O3—Ga2i | 5.24 (3) |
O1—O3iii | 4.61 (6) | O3—O2xv | 5.57 (5) |
O1—Ga4xiii | 4.49 (3) | O3—O2lv | 5.51 (4) |
O1—Ga3xxviii | 4.59 (4) | O3—Taxxv | 5.34 (4) |
O1—O4xxviii | 5.44 (5) | O3—Ga1xxv | 5.34 (4) |
O1—Taxxviii | 4.80 (4) | O3—O2xxix | 5.33 (5) |
O1—Ga1xxviii | 4.80 (4) | O3—La2liv | 5.46 (3) |
O1—Taxxv | 4.65 (6) | O3—Ga3lv | 5.63 (3) |
O1—Ga1xxv | 4.65 (6) | O3—O1xxvi | 5.59 (5) |
O1—O5xxxiii | 4.55 (6) | O3—O2xxx | 5.57 (4) |
O1—O7i | 4.75 (5) | O3—O2xxxvi | 5.76 (4) |
O1—La2xxx | 4.86 (3) | O3—O2xiii | 5.95 (4) |
O1—La1xiv | 4.80 (3) | O3—O2i | 5.72 (4) |
O1—La1xv | 4.76 (3) | O3—La1i | 5.84 (3) |
O1—O6xxxiv | 4.59 (6) | O3—La2lv | 6.14 (4) |
O1—O6xv | 5.05 (5) | O3—O2xlix | 6.31 (4) |
O1—O7xxxv | 4.84 (5) | O3—O1xxx | 6.29 (5) |
O1—Ga2xxviii | 4.94 (5) | O3—O3li | 6.43 (7) |
O1—Ga2ix | 4.90 (6) | O3—O1lviii | 6.71 (4) |
O1—O1i | 5.08 (9) | O3—O1lvii | 6.88 (5) |
O1—O5xxxi | 5.09 (7) | O3—O3liii | 6.83 (6) |
O1—O1xiii | 4.81 (4) | O3—O1lii | 6.99 (5) |
O1—O1ii | 4.81 (4) | O3—O1xxxvi | 7.30 (5) |
O1—O1xx | 5.0210 (1) | O3—O2l | 7.38 (4) |
O1—O1xviii | 5.0210 (2) | O3—O2lix | 7.53 (4) |
O1—Ga4xxxiii | 5.36 (4) | O3—O1xxxi | 7.46 (7) |
O1—Ga3xiv | 5.19 (5) | O3—O1xxxv | 7.56 (7) |
O1—O3xvi | 5.59 (5) | O3—O1xviii | 7.62 (5) |
O1—O2xxxvi | 5.87 (4) | O4—Ga4xv | 1.87 (3) |
O1—O1xxix | 5.85 (8) | O4—La1xiii | 2.19 (3) |
O1—O1xvii | 5.62 (4) | O4—O3iii | 2.59 (4) |
O1—O1xv | 5.62 (4) | O4—O3xxix | 2.44 (5) |
O1—Ga2xxxvi | 5.82 (4) | O4—O1ii | 3.19 (5) |
O1—Ga2xxxii | 5.78 (5) | O4—O1xvii | 2.97 (5) |
O1—La1xxxiv | 5.89 (6) | O4—O3i | 3.77 (3) |
O1—La1xxviii | 5.88 (5) | O4—O2xv | 3.64 (5) |
O1—O3 | 6.30 (6) | O5—Ga3liv | 1.88 (3) |
O1—O2 | 6.06 (5) | O5—Talx | 1.95 (4) |
O1—O2xxxii | 6.19 (5) | O5—Ga1lx | 1.95 (4) |
O1—O3xxiii | 6.29 (5) | O5—La1i | 2.47 (4) |
O1—La2xxxvi | 6.357 (19) | O5—O3iv | 2.48 (5) |
O1—La1xxxii | 6.31 (3) | O5—O2xlix | 3.04 (4) |
O1—La1xxxvii | 6.28 (2) | O5—O2xxix | 2.96 (4) |
O1—O2xxx | 6.80 (4) | O5—O1xxv | 3.31 (7) |
O1—O3xxxviii | 6.71 (4) | O5—O2i | 3.35 (4) |
O1—O2viii | 6.85 (6) | O5—O1v | 4.16 (6) |
O1—O3xxxi | 6.88 (5) | O5—O3lii | 4.29 (5) |
O1—O2xxxix | 7.04 (6) | O5—O3lvii | 4.68 (5) |
O1—O3xxxv | 6.99 (5) | O6—Ga4xvii | 1.84 (3) |
O1—O2xiv | 7.07 (5) | O6—Taiv | 1.91 (3) |
O1—O3xl | 7.30 (5) | O6—Ga1iv | 1.91 (3) |
O2—Ga3xviii | 1.92 (2) | O6—O3xxvii | 2.96 (4) |
O2—O6 | 2.78 (4) | O6—O1iv | 2.88 (6) |
O2—O3iii | 2.63 (4) | O6—O3v | 2.97 (4) |
O2—O5vi | 3.04 (4) | O6—O3iii | 4.02 (5) |
O2—O1ii | 2.75 (4) | O6—O1ii | 4.32 (6) |
O2—O5xxix | 2.96 (4) | O6—O2xix | 4.77 (4) |
O2—O4 | 3.20 (5) | O6—O2vii | 4.66 (4) |
O2—O2xix | 3.38 (5) | O7—Ga4xxviii | 1.77 (3) |
O2—O1xvii | 3.18 (4) | O7—Taxlix | 2.04 (3) |
O2—O5i | 3.35 (4) | O7—Ga1xlix | 2.04 (3) |
O2—Taiv | 3.38 (3) | O7—La2xlix | 2.36 (3) |
O2—Ga1iv | 3.38 (3) | O7—O1xxv | 3.19 (6) |
O2—O1iii | 3.89 (6) | O7—O2xlix | 4.06 (5) |
O2—O2vii | 3.83 (5) | O7—O1lvii | 4.37 (4) |
O2—Ga2xix | 3.96 (3) | O7—O2xxix | 4.41 (4) |
O2—O7vi | 4.06 (5) | O7—O3li | 4.30 (5) |
O2—Ga4xvii | 3.91 (3) | O7—O2i | 4.59 (5) |
O2—La2xviii | 4.19 (2) | O7—O3liii | 4.60 (4) |
Symmetry codes: (i) −x, y, −z+1; (ii) −x, y+1/2, −z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1, z; (v) −x, y+1, −z+1; (vi) x, y, z−1; (vii) −x, y, −z; (viii) −x, y−1, −z; (ix) x, y−1, z; (x) −x, y−1, −z+1; (xi) x, y−1, z−1; (xii) x, y−1/2, z−1/2; (xiii) −x, y−1/2, −z+1/2; (xiv) x+1, y−1, z; (xv) −x+1, y−1/2, −z+1/2; (xvi) x−1, y−1/2, z−1/2; (xvii) −x+1, y+1/2, −z+1/2; (xviii) x+1, y, z; (xix) −x+1, y, −z; (xx) x−1, y, z; (xxi) x−1, y, z−1; (xxii) x−1, y+1, z; (xxiii) x−1, y+1/2, z−1/2; (xxiv) x−1, y+1, z−1; (xxv) x, y+1/2, z+1/2; (xxvi) x+1, y+1/2, z+1/2; (xxvii) −x+1, y+1, −z+1; (xxviii) x, y−1/2, z+1/2; (xxix) −x+1, y, −z+1; (xxx) x+1, y−1/2, z+1/2; (xxxi) −x, y−1/2, −z+3/2; (xxxii) x−1, y−1, z; (xxxiii) −x+1, y−1, −z+1; (xxxiv) −x, y−3/2, −z+1/2; (xxxv) −x+1, y−1/2, −z+3/2; (xxxvi) x−1, y−1/2, z+1/2; (xxxvii) −x−1, y−1/2, −z+1/2; (xxxviii) x+1, y−1/2, z−1/2; (xxxix) −x+1, y−1, −z; (xl) x+1, y+1/2, z−1/2; (xli) x+1, y+1, z; (xlii) x, y+1, z−1; (xliii) −x, y+1, −z; (xliv) −x+1, y+1, −z; (xlv) −x, y+3/2, −z+1/2; (xlvi) x+1, y+1, z−1; (xlvii) −x+1, y+3/2, −z+1/2; (xlviii) −x−1, y+1/2, −z+1/2; (xlix) x, y, z+1; (l) x+1, y−1, z+1; (li) −x+1, y, −z+2; (lii) −x+1, y+1/2, −z+3/2; (liii) −x, y, −z+2; (liv) x+1, y, z+1; (lv) x, y−1, z+1; (lvi) −x+1, y−1, −z+2; (lvii) −x, y+1/2, −z+3/2; (lviii) x−1, y+1/2, z+1/2; (lix) x−1, y−1, z+1; (lx) x, y+1, z+1. |
Ga5.54La3O14Ta0.46 | V = 276.3 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.972 Å | Dx = 6.671 Mg m−3 |
b = 7.972 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.021 Å | µ = 15.42 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 23.0°, θmin = 3.2° |
483 measured reflections | h = −10→10 |
483 independent reflections | k = −11→11 |
483 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.045 | (Δ/σ)max < 0.001 |
wR(F2) = 0.130 | Δρmax = 2.02 e Å−3 |
S = 1.07 | Δρmin = −2.22 e Å−3 |
483 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
33 parameters | Extinction coefficient: 0.040 (8) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.11 (11) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 276.3 Å3 |
?, ? | Z = 1 |
a = 7.972 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.972 Å | µ = 15.42 mm−1 |
c = 5.021 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
483 measured reflections | 483 reflections with I > 2σ(I) |
483 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.045 | 0 restraints |
wR(F2) = 0.130 | Δρmax = 2.02 e Å−3 |
S = 1.07 | Δρmin = −2.22 e Å−3 |
483 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
33 parameters | Absolute structure parameter: 0.11 (11) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43537 (16) | 0.0000 | 0.0000 | 0.0190 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0231 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0231 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4801 (4) | 0.0170 (6) | |
Ga3 | 0.0000 | 0.2341 (3) | 0.5000 | 0.0176 (5) | |
O1 | −0.3333 | 0.3333 | 0.163 (3) | 0.019 (3)* | |
O2 | −0.720 (2) | −0.168 (2) | 0.293 (3) | 0.025 (4)* | 0.76 (4) |
O22 | −0.518 (5) | 0.098 (5) | −0.375 (6) | 0.006 (9)* | 0.24 (4) |
O3 | −0.148 (2) | 0.079 (2) | 0.237 (2) | 0.041 (3)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0257 (6) | 0.0130 (5) | 0.0141 (6) | 0.0065 (3) | −0.0012 (2) | −0.0024 (4) |
Ga1 | 0.0304 (8) | 0.0304 (8) | 0.0084 (8) | 0.0152 (4) | 0.000 | 0.000 |
Ta | 0.0304 (8) | 0.0304 (8) | 0.0084 (8) | 0.0152 (4) | 0.000 | 0.000 |
Ga2 | 0.0178 (7) | 0.0178 (7) | 0.0155 (11) | 0.0089 (4) | 0.000 | 0.000 |
Ga3 | 0.0227 (11) | 0.0179 (7) | 0.0137 (8) | 0.0113 (6) | −0.0078 (7) | −0.0039 (4) |
La—O22 | 2.26 (3) | Ta—Ga3xi | 3.1284 (14) |
La—O22i | 2.26 (3) | Ta—Ga3vi | 3.1284 (14) |
La—O3i | 2.369 (14) | Ga2—O1xii | 1.791 (16) |
La—O3 | 2.369 (14) | Ga2—O22xiii | 1.79 (3) |
La—O2 | 2.464 (15) | Ga2—O22ii | 1.79 (3) |
La—O2i | 2.464 (15) | Ga2—O22i | 1.79 (3) |
La—O1ii | 2.497 (5) | Ga2—O2iv | 1.836 (14) |
La—O1 | 2.497 (5) | Ga2—O2xiv | 1.836 (14) |
La—O2iii | 2.633 (16) | Ga2—O2 | 1.836 (14) |
La—O2iv | 2.633 (16) | Ga2—Laiv | 3.3722 (16) |
La—Ga2 | 3.3723 (16) | Ga2—Laii | 3.3723 (16) |
La—Ga2iii | 3.3723 (16) | Ga2—Laxv | 3.5180 (16) |
Ga1—O3v | 1.991 (13) | Ga2—Laxvi | 3.5180 (16) |
Ga1—O3 | 1.991 (13) | Ga3—O3xvii | 1.790 (13) |
Ga1—O3vi | 1.991 (13) | Ga3—O3 | 1.790 (13) |
Ga1—O3vii | 1.991 (13) | Ga3—O22iii | 1.83 (3) |
Ga1—O3viii | 1.991 (13) | Ga3—O22xviii | 1.83 (3) |
Ga1—O3i | 1.991 (13) | Ga3—O2xix | 1.867 (14) |
Ga1—Lav | 3.4708 (13) | Ga3—O2xx | 1.867 (14) |
Ga1—Lavii | 3.4708 (13) | Ga3—Taxvi | 3.1284 (14) |
Ta—O3v | 1.991 (13) | O1—Ga2xx | 1.791 (16) |
Ta—O3 | 1.991 (13) | O1—Laiii | 2.497 (5) |
Ta—O3vi | 1.991 (13) | O1—Laxxi | 2.497 (5) |
Ta—O3vii | 1.991 (13) | O2—O22i | 0.84 (3) |
Ta—O3viii | 1.991 (13) | O2—Ga3xii | 1.867 (14) |
Ta—O3i | 1.991 (13) | O2—Laii | 2.633 (16) |
Ta—Ga3v | 3.1284 (14) | O22—O2i | 0.84 (3) |
Ta—Ga3ix | 3.1284 (14) | O22—Ga2iii | 1.79 (3) |
Ta—Ga3x | 3.1284 (14) | O22—Ga3ii | 1.83 (3) |
Ta—Ga3 | 3.1284 (14) | ||
O22—La—O22i | 124.4 (16) | Ga3ix—Ta—Ga3 | 145.28 (3) |
O22—La—O3i | 92.2 (9) | Ga3x—Ta—Ga3 | 62.23 (5) |
O22i—La—O3i | 137.6 (9) | O3v—Ta—Ga3xi | 88.2 (4) |
O22—La—O3 | 137.6 (9) | O3—Ta—Ga3xi | 96.6 (4) |
O22i—La—O3 | 92.2 (9) | O3vi—Ta—Ga3xi | 158.4 (4) |
O3i—La—O3 | 67.2 (6) | O3vii—Ta—Ga3xi | 113.4 (4) |
O22—La—O2 | 109.6 (9) | O3viii—Ta—Ga3xi | 32.1 (4) |
O22i—La—O2 | 19.8 (8) | O3i—Ta—Ga3xi | 55.7 (4) |
O3i—La—O2 | 137.2 (5) | Ga3v—Ta—Ga3xi | 62.23 (5) |
O3—La—O2 | 110.5 (4) | Ga3ix—Ta—Ga3xi | 62.23 (5) |
O22—La—O2i | 19.8 (8) | Ga3x—Ta—Ga3xi | 145.29 (3) |
O22i—La—O2i | 109.5 (9) | Ga3—Ta—Ga3xi | 106.74 (7) |
O3i—La—O2i | 110.5 (4) | O3v—Ta—Ga3vi | 113.4 (4) |
O3—La—O2i | 137.2 (5) | O3—Ta—Ga3vi | 55.7 (4) |
O2—La—O2i | 98.9 (7) | O3vi—Ta—Ga3vi | 32.1 (4) |
O22—La—O1ii | 84.6 (9) | O3vii—Ta—Ga3vi | 88.2 (4) |
O22i—La—O1ii | 84.3 (9) | O3viii—Ta—Ga3vi | 158.4 (4) |
O3i—La—O1ii | 78.1 (4) | O3i—Ta—Ga3vi | 96.6 (4) |
O3—La—O1ii | 123.3 (4) | Ga3v—Ta—Ga3vi | 145.29 (3) |
O2—La—O1ii | 68.2 (4) | Ga3ix—Ta—Ga3vi | 106.74 (7) |
O2i—La—O1ii | 95.9 (4) | Ga3x—Ta—Ga3vi | 62.23 (5) |
O22—La—O1 | 84.3 (9) | Ga3—Ta—Ga3vi | 62.23 (5) |
O22i—La—O1 | 84.6 (9) | Ga3xi—Ta—Ga3vi | 145.28 (3) |
O3i—La—O1 | 123.3 (4) | O1xii—Ga2—O22xiii | 107.2 (10) |
O3—La—O1 | 78.1 (4) | O1xii—Ga2—O22ii | 107.2 (10) |
O2—La—O1 | 95.9 (4) | O22xiii—Ga2—O22ii | 111.6 (9) |
O2i—La—O1 | 68.2 (4) | O1xii—Ga2—O22i | 107.2 (10) |
O1ii—La—O1 | 156.18 (8) | O22xiii—Ga2—O22i | 111.6 (9) |
O22—La—O2iii | 59.7 (9) | O22ii—Ga2—O22i | 111.6 (9) |
O22i—La—O2iii | 149.9 (9) | O1xii—Ga2—O2iv | 120.8 (4) |
O3i—La—O2iii | 64.3 (5) | O22xiii—Ga2—O2iv | 26.7 (11) |
O3—La—O2iii | 77.9 (4) | O22ii—Ga2—O2iv | 121.5 (12) |
O2—La—O2iii | 158.4 (2) | O22i—Ga2—O2iv | 85.2 (11) |
O2i—La—O2iii | 64.7 (6) | O1xii—Ga2—O2xiv | 120.8 (4) |
O1ii—La—O2iii | 124.9 (4) | O22xiii—Ga2—O2xiv | 85.2 (11) |
O1—La—O2iii | 65.6 (4) | O22ii—Ga2—O2xiv | 26.7 (11) |
O22—La—O2iv | 149.9 (9) | O22i—Ga2—O2xiv | 121.5 (12) |
O22i—La—O2iv | 59.7 (9) | O2iv—Ga2—O2xiv | 96.2 (6) |
O3i—La—O2iv | 77.9 (4) | O1xii—Ga2—O2 | 120.8 (4) |
O3—La—O2iv | 64.3 (5) | O22xiii—Ga2—O2 | 121.5 (12) |
O2—La—O2iv | 64.7 (6) | O22ii—Ga2—O2 | 85.2 (11) |
O2i—La—O2iv | 158.4 (2) | O22i—Ga2—O2 | 26.7 (11) |
O1ii—La—O2iv | 65.6 (4) | O2iv—Ga2—O2 | 96.2 (6) |
O1—La—O2iv | 124.9 (4) | O2xiv—Ga2—O2 | 96.2 (6) |
O2iii—La—O2iv | 134.5 (6) | O1xii—Ga2—Laiv | 135.63 (3) |
O22—La—Ga2 | 136.7 (8) | O22xiii—Ga2—Laiv | 38.3 (10) |
O22i—La—Ga2 | 29.5 (8) | O22ii—Ga2—Laiv | 77.2 (11) |
O3i—La—Ga2 | 109.3 (3) | O22i—Ga2—Laiv | 111.9 (10) |
O3—La—Ga2 | 85.7 (3) | O2iv—Ga2—Laiv | 45.6 (5) |
O2—La—Ga2 | 32.1 (3) | O2xiv—Ga2—Laiv | 50.9 (5) |
O2i—La—Ga2 | 130.4 (3) | O2—Ga2—Laiv | 103.5 (4) |
O1ii—La—Ga2 | 64.8 (3) | O1xii—Ga2—La | 135.63 (3) |
O1—La—Ga2 | 111.3 (3) | O22xiii—Ga2—La | 77.2 (10) |
O2iii—La—Ga2 | 163.6 (3) | O22ii—Ga2—La | 111.9 (10) |
O2iv—La—Ga2 | 32.8 (3) | O22i—Ga2—La | 38.3 (10) |
O22—La—Ga2iii | 29.5 (8) | O2iv—Ga2—La | 50.9 (5) |
O22i—La—Ga2iii | 136.7 (8) | O2xiv—Ga2—La | 103.5 (4) |
O3i—La—Ga2iii | 85.7 (3) | O2—Ga2—La | 45.6 (5) |
O3—La—Ga2iii | 109.3 (3) | Laiv—Ga2—La | 74.55 (4) |
O2—La—Ga2iii | 130.4 (3) | O1xii—Ga2—Laii | 135.63 (3) |
O2i—La—Ga2iii | 32.1 (3) | O22xiii—Ga2—Laii | 111.9 (10) |
O1ii—La—Ga2iii | 111.3 (3) | O22ii—Ga2—Laii | 38.3 (10) |
O1—La—Ga2iii | 64.8 (3) | O22i—Ga2—Laii | 77.2 (10) |
O2iii—La—Ga2iii | 32.8 (3) | O2iv—Ga2—Laii | 103.5 (4) |
O2iv—La—Ga2iii | 163.6 (3) | O2xiv—Ga2—Laii | 45.6 (5) |
Ga2—La—Ga2iii | 162.42 (4) | O2—Ga2—Laii | 50.9 (5) |
O3v—Ga1—O3 | 164.0 (9) | Laiv—Ga2—Laii | 74.55 (4) |
O3v—Ga1—O3vi | 82.4 (8) | La—Ga2—Laii | 74.55 (4) |
O3—Ga1—O3vi | 87.8 (5) | O1xii—Ga2—Laxv | 42.09 (2) |
O3v—Ga1—O3vii | 104.3 (8) | O22xiii—Ga2—Laxv | 70.7 (10) |
O3—Ga1—O3vii | 87.8 (5) | O22ii—Ga2—Laxv | 102.1 (10) |
O3vi—Ga1—O3vii | 87.8 (5) | O22i—Ga2—Laxv | 141.2 (10) |
O3v—Ga1—O3viii | 87.8 (5) | O2iv—Ga2—Laxv | 93.4 (5) |
O3—Ga1—O3viii | 104.3 (8) | O2xiv—Ga2—Laxv | 97.2 (5) |
O3vi—Ga1—O3viii | 164.0 (9) | O2—Ga2—Laxv | 162.6 (4) |
O3vii—Ga1—O3viii | 82.4 (8) | Laiv—Ga2—Laxv | 93.534 (7) |
O3v—Ga1—O3i | 87.8 (5) | La—Ga2—Laxv | 139.891 (4) |
O3—Ga1—O3i | 82.4 (8) | Laii—Ga2—Laxv | 139.891 (4) |
O3vi—Ga1—O3i | 104.3 (8) | O1xii—Ga2—Laxvi | 42.09 (2) |
O3vii—Ga1—O3i | 164.0 (9) | O22xiii—Ga2—Laxvi | 102.1 (10) |
O3viii—Ga1—O3i | 87.8 (5) | O22ii—Ga2—Laxvi | 141.2 (10) |
O3v—Ga1—Lav | 41.2 (4) | O22i—Ga2—Laxvi | 70.7 (10) |
O3—Ga1—Lav | 127.8 (4) | O2iv—Ga2—Laxvi | 97.2 (5) |
O3vi—Ga1—Lav | 41.2 (4) | O2xiv—Ga2—Laxvi | 162.6 (4) |
O3vii—Ga1—Lav | 98.0 (5) | O2—Ga2—Laxvi | 93.4 (5) |
O3viii—Ga1—Lav | 127.9 (4) | Laiv—Ga2—Laxvi | 139.891 (4) |
O3i—Ga1—Lav | 98.0 (5) | La—Ga2—Laxvi | 93.533 (7) |
O3v—Ga1—La | 127.8 (4) | Laii—Ga2—Laxvi | 139.889 (4) |
O3—Ga1—La | 41.2 (4) | Laxv—Ga2—Laxvi | 70.98 (4) |
O3vi—Ga1—La | 98.0 (5) | O3xvii—Ga3—O3 | 137.7 (9) |
O3vii—Ga1—La | 127.8 (4) | O3xvii—Ga3—O22iii | 110.7 (12) |
O3viii—Ga1—La | 98.0 (5) | O3—Ga3—O22iii | 105.6 (11) |
O3i—Ga1—La | 41.2 (4) | O3xvii—Ga3—O22xviii | 105.6 (11) |
Lav—Ga1—La | 120.0 | O3—Ga3—O22xviii | 110.7 (12) |
O3v—Ga1—Lavii | 98.0 (5) | O22iii—Ga3—O22xviii | 61 (2) |
O3—Ga1—Lavii | 98.0 (5) | O3xvii—Ga3—O2xix | 104.7 (7) |
O3vi—Ga1—Lavii | 127.9 (4) | O3—Ga3—O2xix | 98.3 (6) |
O3vii—Ga1—Lavii | 41.2 (4) | O22iii—Ga3—O2xix | 26.1 (11) |
O3viii—Ga1—Lavii | 41.2 (4) | O22xviii—Ga3—O2xix | 86.7 (12) |
O3i—Ga1—Lavii | 127.8 (4) | O3xvii—Ga3—O2xx | 98.3 (6) |
Lav—Ga1—Lavii | 120.0 | O3—Ga3—O2xx | 104.7 (7) |
La—Ga1—Lavii | 120.0 | O22iii—Ga3—O2xx | 86.7 (12) |
O3v—Ta—O3 | 164.0 (9) | O22xviii—Ga3—O2xx | 26.1 (11) |
O3v—Ta—O3vi | 82.4 (8) | O2xix—Ga3—O2xx | 112.9 (10) |
O3—Ta—O3vi | 87.8 (5) | O3xvii—Ga3—Taxvi | 36.3 (4) |
O3v—Ta—O3vii | 104.3 (8) | O3—Ga3—Taxvi | 112.1 (4) |
O3—Ta—O3vii | 87.8 (5) | O22iii—Ga3—Taxvi | 142.3 (10) |
O3vi—Ta—O3vii | 87.8 (5) | O22xviii—Ga3—Taxvi | 103.8 (10) |
O3v—Ta—O3viii | 87.8 (5) | O2xix—Ga3—Taxvi | 141.0 (4) |
O3—Ta—O3viii | 104.3 (8) | O2xx—Ga3—Taxvi | 83.3 (5) |
O3vi—Ta—O3viii | 164.0 (9) | O3xvii—Ga3—Ta | 112.1 (4) |
O3vii—Ta—O3viii | 82.4 (8) | O3—Ga3—Ta | 36.3 (4) |
O3v—Ta—O3i | 87.8 (5) | O22iii—Ga3—Ta | 103.8 (10) |
O3—Ta—O3i | 82.4 (8) | O22xviii—Ga3—Ta | 142.3 (10) |
O3vi—Ta—O3i | 104.3 (8) | O2xix—Ga3—Ta | 83.3 (5) |
O3vii—Ta—O3i | 164.0 (9) | O2xx—Ga3—Ta | 141.0 (5) |
O3viii—Ta—O3i | 87.8 (5) | Taxvi—Ga3—Ta | 106.74 (7) |
O3v—Ta—Ga3v | 32.1 (4) | Ga2xx—O1—Laiii | 109.2 (3) |
O3—Ta—Ga3v | 158.4 (4) | Ga2xx—O1—La | 109.2 (3) |
O3vi—Ta—Ga3v | 113.4 (4) | Laiii—O1—La | 109.8 (3) |
O3vii—Ta—Ga3v | 96.6 (4) | Ga2xx—O1—Laxxi | 109.2 (3) |
O3viii—Ta—Ga3v | 55.7 (4) | Laiii—O1—Laxxi | 109.8 (3) |
O3i—Ta—Ga3v | 88.2 (4) | La—O1—Laxxi | 109.8 (3) |
O3v—Ta—Ga3ix | 55.7 (4) | O22i—O2—Ga2 | 74 (2) |
O3—Ta—Ga3ix | 113.4 (4) | O22i—O2—Ga3xii | 75 (2) |
O3vi—Ta—Ga3ix | 96.6 (4) | Ga2—O2—Ga3xii | 115.4 (7) |
O3vii—Ta—Ga3ix | 158.4 (4) | O22i—O2—La | 66 (2) |
O3viii—Ta—Ga3ix | 88.2 (4) | Ga2—O2—La | 102.3 (7) |
O3i—Ta—Ga3ix | 32.1 (4) | Ga3xii—O2—La | 113.6 (7) |
Ga3v—Ta—Ga3ix | 62.23 (5) | O22i—O2—Laii | 165 (2) |
O3v—Ta—Ga3x | 96.6 (4) | Ga2—O2—Laii | 96.3 (6) |
O3—Ta—Ga3x | 88.2 (4) | Ga3xii—O2—Laii | 120.1 (8) |
O3vi—Ta—Ga3x | 55.7 (4) | La—O2—Laii | 106.5 (5) |
O3vii—Ta—Ga3x | 32.1 (4) | O2i—O22—Ga2iii | 80 (3) |
O3viii—Ta—Ga3x | 113.4 (4) | O2i—O22—Ga3ii | 79 (2) |
O3i—Ta—Ga3x | 158.4 (4) | Ga2iii—O22—Ga3ii | 119.5 (18) |
Ga3v—Ta—Ga3x | 106.74 (7) | O2i—O22—La | 94 (2) |
Ga3ix—Ta—Ga3x | 145.29 (3) | Ga2iii—O22—La | 112.2 (15) |
O3v—Ta—Ga3 | 158.4 (4) | Ga3ii—O22—La | 125.3 (17) |
O3—Ta—Ga3 | 32.1 (4) | Ga3—O3—Ta | 111.6 (8) |
O3vi—Ta—Ga3 | 88.2 (4) | Ga3—O3—Ga1 | 111.6 (8) |
O3vii—Ta—Ga3 | 55.7 (4) | Ta—O3—Ga1 | 0.0 |
O3viii—Ta—Ga3 | 96.6 (4) | Ga3—O3—La | 140.5 (7) |
O3i—Ta—Ga3 | 113.4 (4) | Ta—O3—La | 105.2 (5) |
Ga3v—Ta—Ga3 | 145.28 (3) | Ga1—O3—La | 105.2 (5) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) y, x+1, −z; (iv) −x+y−1, −x−1, z; (v) y, x, −z; (vi) −y, x−y, z; (vii) −x+y, −x, z; (viii) −x, −x+y, −z; (ix) −y, x−y, z−1; (x) y, x, −z+1; (xi) x, y, z−1; (xii) y−1, x, −z+1; (xiii) −x−1, −x+y−1, −z; (xiv) −y−1, x−y, z; (xv) −x+y−1, −x−1, z+1; (xvi) x, y, z+1; (xvii) −x, −x+y, −z+1; (xviii) −y, x−y+1, z+1; (xix) −y, x−y+1, z; (xx) y, x+1, −z+1; (xxi) −x+y−1, −x, z. |
Ga5.50La3Nb0.50O14 | V = 275.1 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.953 Å | Dx = 6.462 Mg m−3 |
b = 7.953 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.023 Å | µ = 14.67 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 22.9°, θmin = 3.2° |
473 measured reflections | h = −9→9 |
473 independent reflections | k = −5→5 |
469 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.045 | (Δ/σ)max = 0.019 |
wR(F2) = 0.131 | Δρmax = 2.23 e Å−3 |
S = 1.08 | Δρmin = −1.75 e Å−3 |
473 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.019 (7) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.00 (11) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 275.1 Å3 |
?, ? | Z = 1 |
a = 7.953 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.953 Å | µ = 14.67 mm−1 |
c = 5.023 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
473 measured reflections | 469 reflections with I > 2σ(I) |
473 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.045 | 0 restraints |
wR(F2) = 0.131 | Δρmax = 2.23 e Å−3 |
S = 1.08 | Δρmin = −1.75 e Å−3 |
473 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.00 (11) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43418 (15) | 0.0000 | 0.0000 | 0.0193 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0225 (7) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4810 (6) | 0.0178 (6) | |
Ga3 | −0.7666 (3) | 0.0000 | −0.5000 | 0.0179 (5) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0225 (7) | 0.50 |
O1 | −0.3333 | 0.3333 | 0.168 (4) | 0.014 (3) | |
O2 | −0.447 (2) | −0.295 (3) | 0.302 (3) | 0.055 (5) | |
O3 | −0.2200 (18) | −0.069 (2) | −0.239 (3) | 0.043 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0227 (5) | 0.0110 (5) | 0.0202 (6) | 0.0055 (3) | −0.0010 (2) | −0.0019 (4) |
Ga1 | 0.0266 (10) | 0.0266 (10) | 0.0142 (15) | 0.0133 (5) | 0.000 | 0.000 |
Ga2 | 0.0180 (8) | 0.0180 (8) | 0.0174 (12) | 0.0090 (4) | 0.000 | 0.000 |
Ga3 | 0.0168 (7) | 0.0205 (10) | 0.0177 (9) | 0.0103 (5) | 0.0033 (4) | 0.0066 (8) |
Nb | 0.0266 (10) | 0.0266 (10) | 0.0142 (15) | 0.0133 (5) | 0.000 | 0.000 |
O1 | 0.013 (4) | 0.013 (4) | 0.015 (7) | 0.0066 (19) | 0.000 | 0.000 |
O2 | 0.045 (9) | 0.088 (13) | 0.040 (8) | 0.039 (8) | −0.015 (7) | −0.038 (9) |
O3 | 0.027 (6) | 0.074 (12) | 0.035 (8) | 0.030 (6) | −0.012 (5) | −0.034 (7) |
La—O3 | 2.362 (12) | O2—O3xiii | 2.928 (17) |
La—O3i | 2.362 (12) | O2—O2xlvi | 2.89 (3) |
La—O2ii | 2.405 (15) | O2—O1x | 3.12 (2) |
La—O2iii | 2.405 (15) | O2—O3 | 3.26 (2) |
La—O1 | 2.502 (6) | O2—O1xlvii | 3.556 (16) |
La—O1iv | 2.502 (6) | O2—O2vii | 3.68 (3) |
La—O2 | 2.75 (2) | O2—Ga2xlvi | 3.659 (18) |
La—O2i | 2.75 (2) | O2—O3xlviii | 3.86 (2) |
La—Ga2 | 3.374 (2) | O2—Ga3v | 4.044 (18) |
La—Ga2v | 3.374 (2) | O2—Laxii | 3.975 (18) |
La—Nb | 3.4528 (12) | O2—Laxiii | 4.195 (13) |
La—Ga1 | 3.4528 (12) | O2—Ga3xi | 4.301 (15) |
Ga1—O3vi | 1.958 (12) | O2—Laiv | 4.245 (15) |
Ga1—O3i | 1.959 (12) | O2—O3xlix | 4.33 (2) |
Ga1—O3 | 1.959 (12) | O2—O3xii | 4.26 (2) |
Ga1—O3vii | 1.959 (12) | O2—Ga3iv | 4.232 (19) |
Ga1—O3viii | 1.959 (12) | O2—Ga3xiii | 4.354 (15) |
Ga1—O3ix | 1.959 (12) | O2—Ga2xxi | 4.428 (15) |
Ga1—O2vii | 3.476 (18) | O2—O2xxvii | 4.53 (3) |
Ga1—O2vi | 3.476 (18) | O2—Lavii | 4.478 (14) |
Ga1—O2viii | 3.476 (18) | O2—O3vi | 4.56 (2) |
Ga1—O2 | 3.476 (18) | O2—O3xi | 4.49 (2) |
Ga1—O2ix | 3.476 (18) | O2—O2l | 4.508 (15) |
Ga1—O2i | 3.476 (18) | O2—O2xxviii | 4.508 (15) |
Ga2—O1x | 1.761 (19) | O2—O3viii | 4.69 (2) |
Ga2—O2xi | 1.854 (15) | O2—Ga2xxvi | 4.742 (18) |
Ga2—O2 | 1.854 (15) | O2—Nbxiii | 4.701 (15) |
Ga2—O2ii | 1.854 (15) | O2—Ga1xiii | 4.701 (15) |
Ga2—O1iv | 3.262 (19) | O2—Ga3xxiii | 4.802 (16) |
Ga2—Laxi | 3.374 (2) | O2—O2i | 5.07 (4) |
Ga2—Laiv | 3.374 (2) | O2—O2xlviii | 5.053 (18) |
Ga2—O3xii | 3.399 (12) | O2—O2iii | 5.053 (18) |
Ga2—O3xiii | 3.399 (12) | O2—O2xxi | 5.0232 |
Ga2—O3xiv | 3.399 (12) | O2—O2xiii | 5.0232 |
Ga2—Laxii | 3.513 (2) | O2—O3xxxvii | 5.02 (2) |
Ga3—O2xv | 1.810 (15) | O2—Ga3li | 4.96 (2) |
Ga3—O2iii | 1.810 (15) | O2—O3xiv | 5.089 (19) |
Ga3—O3xvi | 1.817 (12) | O2—O3iv | 5.29 (2) |
Ga3—O3ii | 1.817 (12) | O2—O3ix | 5.22 (2) |
Ga3—O3xvii | 2.524 (15) | O2—Ga2vii | 5.258 (13) |
Ga3—O3xviii | 2.524 (15) | O2—O3ii | 5.28 (2) |
Ga3—Nbxix | 3.1231 (13) | O2—O2vi | 5.42 (3) |
Ga3—Nbxx | 3.1231 (13) | O2—O2ix | 5.42 (3) |
Ga3—O1iv | 3.541 (9) | O2—Lax | 5.295 (15) |
Ga3—O1xxi | 3.541 (9) | O2—Ga1lii | 5.330 (18) |
Ga3—O3xxii | 3.612 (12) | O2—Nblii | 5.330 (18) |
Ga3—O3xx | 3.612 (12) | O2—O2liii | 5.27 (3) |
Nb—O3vi | 1.958 (12) | O2—O2liv | 5.27 (3) |
Nb—O3i | 1.959 (12) | O2—O3xxvii | 5.410 (19) |
Nb—O3 | 1.959 (12) | O2—O3iii | 5.39 (2) |
Nb—O3vii | 1.959 (12) | O2—O3lv | 5.36 (3) |
Nb—O3viii | 1.959 (12) | O2—Laxlvi | 5.484 (16) |
Nb—O3ix | 1.959 (12) | O2—Ga3xxv | 5.619 (19) |
Nb—Ga3xi | 3.1231 (13) | O2—O3xlvi | 5.45 (2) |
Nb—Ga3xii | 3.1231 (13) | O2—O1li | 5.58 (2) |
Nb—Ga3xxiii | 3.1231 (13) | O2—O2lv | 5.74 (2) |
Nb—Ga3xxiv | 3.1231 (13) | O2—O2lvi | 5.74 (2) |
Nb—Ga3v | 3.1231 (13) | O2—O2lvii | 5.753 (13) |
Nb—Ga3xxv | 3.1231 (13) | O2—O2xv | 5.753 (13) |
O1—Ga2xxvi | 1.761 (19) | O2—O2xii | 5.753 (13) |
O1—Lav | 2.502 (6) | O2—O2xiv | 5.753 (13) |
O1—Laxviii | 2.502 (6) | O2—O3xxxix | 5.97 (2) |
O1—O2i | 2.86 (2) | O2—Laxlvii | 5.854 (17) |
O1—O2iii | 2.86 (2) | O2—O3lviii | 6.007 (19) |
O1—O2v | 2.86 (2) | O2—Lav | 6.12 (2) |
O1—O3i | 3.113 (13) | O2—O2lix | 6.05 (3) |
O1—O3v | 3.113 (13) | O2—O2lx | 6.05 (3) |
O1—O3iii | 3.113 (13) | O2—O3l | 6.08 (2) |
O1—O2xxvii | 3.12 (2) | O3—Ga3xi | 1.817 (12) |
O1—O2xxviii | 3.12 (2) | O3—Ga3xxv | 2.524 (15) |
O1—O2xxvi | 3.12 (2) | O3—O2i | 2.69 (3) |
O1—Ga2v | 3.262 (19) | O3—O3i | 2.58 (2) |
O1—Ga3v | 3.541 (9) | O3—O3xxxix | 2.80 (3) |
O1—Ga3xiii | 3.541 (9) | O3—O3vi | 2.68 (2) |
O1—Ga3xxix | 3.541 (9) | O3—O3ix | 2.68 (2) |
O1—O2ix | 3.556 (16) | O3—O2vii | 2.77 (2) |
O1—O2ii | 3.556 (16) | O3—O2xxi | 2.928 (17) |
O1—O2xxx | 3.556 (16) | O3—O1iv | 3.113 (13) |
O1—O3 | 4.258 (15) | O3—O3vii | 3.17 (3) |
O1—O3xxxi | 4.258 (15) | O3—Ga2xxi | 3.399 (12) |
O1—O3xviii | 4.258 (15) | O3—O3lviii | 3.35 (2) |
O1—Ga3xxv | 4.586 (13) | O3—Ga3xxiv | 3.612 (12) |
O1—Ga3xviii | 4.586 (13) | O3—Laxi | 3.705 (15) |
O1—O2 | 4.66 (2) | O3—Ga2v | 3.929 (15) |
O1—O2xxxi | 4.66 (2) | O3—O2iii | 3.86 (2) |
O1—O2xviii | 4.66 (2) | O3—O3viii | 3.86 (2) |
O1—Ga1xx | 4.669 (3) | O3—O3lxi | 4.01 (3) |
O1—Nbxx | 4.669 (3) | O3—Ga3xii | 3.916 (14) |
O1—Ga1xxx | 4.669 (3) | O3—Nbxxi | 4.127 (13) |
O1—Nbxxx | 4.669 (3) | O3—Ga1xxi | 4.127 (13) |
O1—O3xiii | 4.78 (2) | O3—O2xl | 4.33 (2) |
O1—O3xxxii | 4.78 (2) | O3—Laxxi | 4.333 (13) |
O1—O3xxix | 4.78 (2) | O3—Ga3v | 4.290 (12) |
O1—Laxiii | 4.796 (16) | O3—O2xv | 4.26 (2) |
O1—Laxxvi | 4.796 (16) | O3—Lavii | 4.242 (14) |
O1—Laxxix | 4.796 (16) | O3—O2ix | 4.56 (2) |
O1—Ga2xxxiii | 4.853 (6) | O3—O2ii | 4.49 (2) |
O1—Ga2xxx | 4.853 (6) | O3—Lav | 4.601 (14) |
O1—O1iv | 4.893 (12) | O3—Ga2vii | 4.537 (14) |
O1—O1v | 4.893 (12) | O3—O2viii | 4.69 (2) |
O1—O1xxxiv | 4.893 (12) | O3—O1xxi | 4.78 (2) |
O1—O3ix | 4.824 (18) | O3—Laix | 4.868 (13) |
O1—O3ii | 4.824 (18) | O3—O1xlvii | 4.824 (18) |
O1—O3xxx | 4.824 (18) | O3—O3xxi | 5.0232 |
O1—O1xiii | 5.0232 | O3—O3xiii | 5.0232 |
O1—O1xxi | 5.0232 | O3—O2lxii | 5.02 (2) |
O1—Ga3xii | 5.225 (6) | O3—Ga3xxiii | 5.008 (12) |
O1—Ga3xxxv | 5.225 (6) | O3—O2lvii | 5.089 (19) |
O1—Ga3xxxiv | 5.225 (6) | O3—O2v | 5.29 (2) |
O1—O3viii | 5.291 (15) | O3—Lalvii | 5.189 (12) |
O1—O3iv | 5.291 (15) | O3—O2vi | 5.22 (2) |
O1—O3xxxvi | 5.291 (15) | O3—O1v | 5.291 (15) |
O1—O3xxxvii | 5.289 (16) | O3—Ga2xxvi | 5.332 (12) |
O1—O3xiv | 5.289 (16) | O3—O2xi | 5.28 (2) |
O1—O3xxxviii | 5.289 (16) | O3—O1lxiii | 5.289 (16) |
O1—O3xxxix | 5.602 (19) | O3—O3xi | 5.36 (2) |
O1—O3xxv | 5.602 (19) | O3—O3ii | 5.36 (2) |
O1—O3xvi | 5.602 (19) | O3—Ga2xliii | 5.464 (15) |
O1—O2xl | 5.58 (2) | O3—O2xxvii | 5.410 (19) |
O1—O2xv | 5.58 (2) | O3—O2xlviii | 5.39 (2) |
O1—O2xli | 5.58 (2) | O3—Laiv | 5.507 (12) |
O1—O1x | 5.67 (2) | O3—O2lvi | 5.36 (3) |
O1—O1xxvi | 5.67 (2) | O3—O2xlvi | 5.45 (2) |
O1—O1xlii | 5.67 (2) | O3—O1xvii | 5.602 (19) |
O1—Ga2xxi | 5.745 (11) | O3—Lalviii | 5.585 (12) |
O1—Ga2xliii | 5.745 (11) | O3—O3lxii | 5.695 (10) |
O1—Ga2xli | 5.745 (11) | O3—O3xlix | 5.695 (10) |
O1—Laix | 5.807 (3) | O3—O3xl | 5.695 (10) |
O1—Laiv | 5.807 (3) | O3—O3xxxvii | 5.695 (10) |
O1—Laxxx | 5.807 (3) | O3—Laxxv | 5.862 (16) |
O1—O3vii | 5.756 (12) | O3—O2xxxix | 5.97 (2) |
O1—O3xliv | 5.756 (12) | O3—O1vii | 5.756 (12) |
O1—O3xlv | 5.756 (12) | O3—Laxviii | 6.004 (13) |
O1—O2xxxiii | 6.170 (16) | O3—O2lviii | 6.007 (19) |
O2—Ga3xii | 1.810 (15) | O3—Laxl | 6.074 (14) |
O2—Laxi | 2.405 (15) | O3—O3iii | 6.035 (19) |
O2—O3i | 2.69 (3) | O3—O3xlviii | 6.035 (19) |
O2—O3vii | 2.77 (2) | O3—O3xvi | 6.131 (18) |
O2—O1iv | 2.86 (2) | O3—O3lxiv | 6.131 (18) |
O2—O2xi | 2.81 (3) | O3—O2xxviii | 6.08 (2) |
O2—O2ii | 2.81 (3) | O3—Laxxiv | 6.111 (12) |
Symmetry codes: (i) x−y, −y, −z; (ii) −y−1, x−y, z; (iii) −x−1, −x+y, −z; (iv) y−1, x, −z; (v) y, x+1, −z; (vi) −y, x−y, z; (vii) y, x, −z; (viii) −x, −x+y, −z; (ix) −x+y, −x, z; (x) y−1, x, −z+1; (xi) −x+y−1, −x−1, z; (xii) −x+y−1, −x−1, z+1; (xiii) x, y, z+1; (xiv) −y−1, x−y, z+1; (xv) −y−1, x−y, z−1; (xvi) −x−1, −x+y, −z−1; (xvii) y−1, x, −z−1; (xviii) −x+y−1, −x, z; (xix) x−1, y, z−1; (xx) x−1, y, z; (xxi) x, y, z−1; (xxii) x−y−1, −y, −z−1; (xxiii) x+1, y, z+1; (xxiv) x+1, y, z; (xxv) y, x+1, −z−1; (xxvi) y, x+1, −z+1; (xxvii) x−y, −y, −z+1; (xxviii) −x−1, −x+y, −z+1; (xxix) −x+y−1, −x, z+1; (xxx) x, y+1, z; (xxxi) −y, x−y+1, z; (xxxii) −y, x−y+1, z+1; (xxxiii) x+1, y+1, z; (xxxiv) y−1, x+1, −z; (xxxv) x+1, y+1, z+1; (xxxvi) x−y, −y+1, −z; (xxxvii) −x+y, −x, z+1; (xxxviii) x, y+1, z+1; (xxxix) x−y, −y, −z−1; (xl) −x+y, −x, z−1; (xli) x, y+1, z−1; (xlii) y−1, x+1, −z+1; (xliii) x+1, y+1, z−1; (xliv) −x, −x+y+1, −z; (xlv) x−y−1, −y, −z; (xlvi) y, x, −z+1; (xlvii) x, y−1, z; (xlviii) −x−1, −x+y−1, −z; (xlix) −y, x−y, z+1; (l) −x−1, −x+y−1, −z+1; (li) x, y−1, z+1; (lii) x−1, y−1, z; (liii) x−y−1, −y−1, −z+1; (liv) x−y, −y−1, −z+1; (lv) x−y−1, −y−1, −z; (lvi) x−y, −y−1, −z; (lvii) −x+y−1, −x−1, z−1; (lviii) y, x, −z−1; (lix) −y−1, x−y−1, z; (lx) −x+y, −x−1, z; (lxi) −x, −x+y, −z−1; (lxii) −y, x−y, z−1; (lxiii) x, y−1, z−1; (lxiv) −x−1, −x+y−1, −z−1. |
Ga5.50La3Nb0.50O14 | V = 275.1 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.953 Å | Dx = 6.462 Mg m−3 |
b = 7.953 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.023 Å | µ = 14.67 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 22.9°, θmin = 3.2° |
473 measured reflections | h = −9→9 |
473 independent reflections | k = −5→5 |
469 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.040 | (Δ/σ)max < 0.001 |
wR(F2) = 0.119 | Δρmax = 1.90 e Å−3 |
S = 0.97 | Δρmin = −1.72 e Å−3 |
473 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
38 parameters | Extinction coefficient: 0.021 (6) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.02 (10) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 275.1 Å3 |
?, ? | Z = 1 |
a = 7.953 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.953 Å | µ = 14.67 mm−1 |
c = 5.023 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
473 measured reflections | 469 reflections with I > 2σ(I) |
473 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.040 | 0 restraints |
wR(F2) = 0.119 | Δρmax = 1.90 e Å−3 |
S = 0.97 | Δρmin = −1.72 e Å−3 |
473 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
38 parameters | Absolute structure parameter: 0.02 (10) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43422 (13) | 0.0000 | 0.0000 | 0.0196 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0225 (7) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4812 (5) | 0.0178 (5) | |
Ga3 | −0.7667 (3) | 0.0000 | −0.5000 | 0.0180 (4) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0225 (7) | 0.50 |
O1 | −0.3333 | 0.3333 | 0.165 (3) | 0.017 (3)* | |
O2 | −0.444 (2) | −0.287 (2) | 0.292 (3) | 0.023 (4)* | 0.72 (4) |
O3 | −0.213 (2) | −0.050 (4) | −0.259 (4) | 0.019 (5)* | 0.63 (8) |
O21 | −0.613 (5) | −0.099 (5) | 0.394 (7) | 0.024 (10)* | 0.28 (4) |
O31 | −0.112 (6) | −0.234 (3) | 0.203 (7) | 0.015 (8)* | 0.37 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0230 (5) | 0.0113 (5) | 0.0204 (6) | 0.0057 (2) | −0.00089 (18) | −0.0018 (4) |
Ga1 | 0.0270 (9) | 0.0270 (9) | 0.0137 (13) | 0.0135 (5) | 0.000 | 0.000 |
Ga2 | 0.0179 (7) | 0.0179 (7) | 0.0176 (11) | 0.0090 (3) | 0.000 | 0.000 |
Ga3 | 0.0171 (6) | 0.0203 (9) | 0.0176 (8) | 0.0102 (4) | 0.0033 (3) | 0.0065 (7) |
Nb | 0.0270 (9) | 0.0270 (9) | 0.0137 (13) | 0.0135 (5) | 0.000 | 0.000 |
La—O21 | 2.33 (4) | O3—O3i | 2.69 (3) |
La—O21i | 2.33 (4) | O3—O31i | 2.51 (3) |
La—O31ii | 2.40 (3) | O3—O2i | 2.49 (3) |
La—O31iii | 2.40 (3) | O3—O3iii | 2.66 (2) |
La—O3i | 2.375 (15) | O3—O3viii | 2.66 (2) |
La—O3 | 2.375 (15) | O3—O2ii | 2.89 (3) |
La—O2iv | 2.420 (13) | O3—O3li | 2.52 (5) |
La—O2v | 2.420 (13) | O3—O31 | 3.06 (6) |
La—O1 | 2.497 (6) | O3—O2xvi | 2.926 (18) |
La—O1vi | 2.497 (6) | O3—O21xliv | 3.02 (4) |
La—O2 | 2.679 (15) | O3—O21xl | 3.10 (4) |
La—O2i | 2.679 (15) | O3—O31vii | 2.93 (3) |
Ga1—O3ii | 2.012 (17) | O3—O1vi | 3.191 (18) |
Ga1—O3 | 2.012 (17) | O3—O3ii | 3.44 (5) |
Ga1—O3vii | 2.012 (17) | O3—O21i | 3.23 (4) |
Ga1—O3iii | 2.012 (17) | O3—O31lii | 2.93 (6) |
Ga1—O3viii | 2.012 (17) | O3—O3liii | 3.30 (3) |
Ga1—O3i | 2.012 (17) | O3—Ga2xvi | 3.416 (14) |
Ga1—O31vii | 1.91 (2) | O3—O21xvi | 3.47 (4) |
Ga1—O31ii | 1.91 (2) | O3—O21xxii | 3.19 (5) |
Ga1—O31viii | 1.91 (2) | O3—O31xvi | 3.36 (3) |
Ga1—O31 | 1.91 (2) | O3—Ga3liv | 3.580 (15) |
Ga1—O31i | 1.91 (2) | O3—Lax | 3.86 (3) |
Ga1—O31iii | 1.91 (2) | O3—O2v | 3.83 (3) |
Ga2—O1ix | 1.776 (17) | O3—O3vii | 3.92 (3) |
Ga2—O21x | 1.74 (4) | O3—O31viii | 3.88 (2) |
Ga2—O21iv | 1.74 (4) | O3—Ga3xxxvi | 4.06 (2) |
Ga2—O21 | 1.74 (4) | O3—Ga2xxii | 3.79 (3) |
Ga2—O2iv | 1.876 (13) | O3—O3lv | 3.81 (4) |
Ga2—O2x | 1.876 (13) | O3—O21x | 4.10 (5) |
Ga2—O2 | 1.876 (13) | O3—Nbxvi | 4.027 (19) |
Ga2—O21xi | 3.09 (4) | O3—Ga1xvi | 4.027 (19) |
Ga2—O21ix | 3.09 (4) | O3—O21xxxii | 4.10 (4) |
Ga2—O21xii | 3.09 (4) | O3—Laii | 4.37 (3) |
Ga2—O1vi | 3.247 (17) | O3—O2xv | 4.27 (2) |
Ga2—O31xiii | 3.37 (2) | O3—Ga3xxii | 4.319 (15) |
Ga3—O3iv | 1.840 (18) | O3—Laxvi | 4.22 (2) |
Ga3—O3xiv | 1.840 (18) | O3—O2lii | 4.20 (3) |
Ga3—O2v | 1.837 (14) | O3—O21 | 4.45 (4) |
Ga3—O2xv | 1.837 (14) | O3—O31lvi | 4.12 (5) |
Ga3—O21xvi | 1.83 (3) | O3—O2iv | 4.56 (2) |
Ga3—O21i | 1.83 (3) | O3—Ga2ii | 4.64 (3) |
Ga3—O31v | 1.78 (3) | O3—O2iii | 4.49 (2) |
Ga3—O31xv | 1.78 (3) | O3—Laxxii | 4.50 (2) |
Ga3—O3xvii | 2.37 (3) | O3—O2vii | 4.63 (2) |
Ga3—O3xviii | 2.37 (3) | O3—O31liii | 4.76 (3) |
Ga3—O31xix | 2.85 (5) | O3—O1xvi | 4.64 (3) |
Ga3—O31xx | 2.85 (5) | O3—O1xxxix | 4.98 (3) |
Nb—O3ii | 2.012 (17) | O3—Laiii | 4.816 (16) |
Nb—O3 | 2.012 (17) | O3—O21ii | 5.04 (4) |
Nb—O3vii | 2.012 (17) | O3—O31v | 5.11 (3) |
Nb—O3iii | 2.012 (17) | O3—Ga3xlv | 5.087 (19) |
Nb—O3viii | 2.012 (17) | O3—O3xxvi | 5.0232 |
Nb—O3i | 2.012 (17) | O3—O3xvi | 5.0232 |
Nb—O31vii | 1.91 (2) | O3—O21xxv | 4.95 (4) |
Nb—O31ii | 1.91 (2) | O3—O2lvi | 5.00 (2) |
Nb—O31viii | 1.91 (2) | O3—O2xliv | 5.12 (2) |
Nb—O31 | 1.91 (2) | O3—O21xi | 5.29 (4) |
Nb—O31i | 1.91 (2) | O3—O21xv | 5.14 (4) |
Nb—O31iii | 1.91 (2) | O3—Laxliv | 5.201 (16) |
O1—Ga2xxi | 1.776 (17) | O3—O21lvii | 5.12 (4) |
O1—Laxxii | 2.497 (6) | O3—O21xii | 5.37 (4) |
O1—Laxvii | 2.497 (6) | O3—O2viii | 5.25 (3) |
O1—O21xii | 2.79 (4) | O3—O2x | 5.36 (3) |
O1—O21xxi | 2.79 (4) | O3—O2xxii | 5.14 (3) |
O1—O21xxiii | 2.79 (4) | O3—O1lviii | 5.35 (2) |
O1—O31iii | 2.98 (2) | O3—O1xxii | 5.18 (2) |
O1—O31iv | 2.98 (2) | O3—O31xlii | 5.51 (3) |
O1—O31xxiv | 2.98 (2) | O3—Ga2xxi | 5.327 (16) |
O1—O2i | 2.81 (2) | O21—O2iv | 0.86 (4) |
O1—O2v | 2.81 (2) | O21—O21xii | 1.74 (7) |
O1—O2xxii | 2.81 (2) | O21—Ga3xxvi | 1.83 (3) |
O1—O2xii | 3.17 (2) | O21—O2xxiii | 2.44 (4) |
O1—O2xxiii | 3.17 (2) | O21—O31iv | 2.77 (5) |
O1—O2xxi | 3.17 (2) | O21—O1ix | 2.79 (4) |
O1—O3i | 3.191 (18) | O21—O31xxiii | 2.92 (4) |
O1—O3v | 3.191 (18) | O21—Ga2xxi | 3.09 (4) |
O1—O3xxii | 3.191 (18) | O21—O3l | 3.02 (4) |
O1—O21 | 3.23 (4) | O21—O3v | 3.10 (4) |
O1—O21xxv | 3.23 (4) | O21—O21iv | 2.92 (6) |
O1—O21xvii | 3.23 (4) | O21—O21x | 2.92 (6) |
O1—Ga2xxii | 3.247 (17) | O21—Laxxvi | 3.29 (4) |
O1—O21i | 3.28 (4) | O21—O3i | 3.23 (4) |
O1—O21xxii | 3.28 (4) | O21—O2x | 3.19 (4) |
O1—O21v | 3.28 (4) | O21—O1vi | 3.28 (4) |
O1—Ga3xxii | 3.549 (8) | O21—O3xxvi | 3.47 (4) |
O1—Ga3xxvi | 3.549 (8) | O21—O3vi | 3.19 (5) |
O1—Ga3xxvii | 3.549 (8) | O21—O31iii | 3.52 (5) |
O1—O2iv | 3.601 (14) | O21—O31v | 3.66 (6) |
O1—O2xxiv | 3.601 (14) | O21—O2xii | 3.73 (4) |
O1—O2iii | 3.601 (14) | O21—O31xxxviii | 3.67 (5) |
O1—O3xvii | 4.20 (2) | O21—Lavi | 3.50 (4) |
O1—O3 | 4.20 (2) | O21—Ga3xxxvi | 3.71 (3) |
O1—O3xxv | 4.20 (2) | O21—O2v | 3.91 (4) |
O1—O31i | 4.48 (5) | O21—O31xxx | 3.68 (6) |
O1—O31v | 4.48 (5) | O21—O3iv | 4.10 (5) |
O1—O31xxii | 4.48 (5) | O21—O21ix | 4.12 (2) |
O1—O31ii | 4.40 (3) | O21—O21xxi | 4.12 (2) |
O1—O31xx | 4.40 (3) | O21—O31ii | 4.28 (5) |
O1—O31xxviii | 4.40 (3) | O21—Nbxxx | 4.05 (4) |
O1—Ga3xxix | 4.575 (12) | O21—Ga1xxx | 4.05 (4) |
O1—Ga3xvii | 4.576 (12) | O21—Ga3xxii | 4.26 (4) |
O1—O2xvii | 4.600 (15) | O21—Laix | 4.20 (4) |
O1—O2 | 4.600 (15) | O21—O3xxvii | 4.10 (4) |
O1—O2xxv | 4.600 (15) | O21—O21i | 4.19 (7) |
O1—Nbxxx | 4.666 (3) | O21—O21xi | 4.40 (3) |
O1—Ga1xxx | 4.666 (3) | O21—O21xxiii | 4.40 (3) |
O1—Nbxxiv | 4.666 (3) | O21—Lax | 4.38 (3) |
O1—Ga1xxiv | 4.666 (3) | O21—Laxvii | 4.52 (4) |
O1—O3xxvii | 4.64 (3) | O21—O31l | 4.82 (6) |
O1—O3xxxi | 4.64 (3) | O21—O2l | 4.56 (4) |
O1—O3xxvi | 4.64 (3) | O21—Ga3lix | 4.53 (4) |
O1—Laxxvi | 4.809 (14) | O21—O2xxi | 4.78 (4) |
O1—Laxxi | 4.809 (14) | O21—O31 | 4.72 (5) |
O1—Laxxvii | 4.809 (14) | O21—Nblx | 4.67 (3) |
O1—O21xvi | 4.91 (4) | O21—Ga1lx | 4.67 (3) |
O1—O21xxxii | 4.91 (4) | O21—Ga3vi | 4.65 (4) |
O1—O21xxxiii | 4.91 (4) | O21—O1xxvi | 4.91 (4) |
O1—O3iv | 4.98 (3) | O21—O31lxi | 4.60 (6) |
O1—O3xxiv | 4.98 (3) | O21—O2xxxviii | 4.89 (4) |
O1—O3iii | 4.98 (3) | O21—O2i | 4.83 (4) |
O1—Ga2xxiv | 4.858 (5) | O21—O3ii | 5.04 (4) |
O1—Ga2xxxiv | 4.858 (5) | O21—O2xiii | 4.89 (4) |
O1—O1xxxv | 4.882 (11) | O21—Laxxxvi | 4.96 (4) |
O1—O1vi | 4.882 (11) | O21—Ga2xvi | 4.88 (4) |
O1—O1xxii | 4.882 (11) | O21—Laxxvii | 5.08 (4) |
O1—O1xvi | 5.0232 | O21—Ga3xxxv | 4.99 (3) |
O1—O1xxvi | 5.0232 | O21—O31xiii | 5.05 (4) |
O1—O31xii | 5.17 (3) | O21—O21xxvi | 5.0232 |
O1—O31xxiii | 5.17 (3) | O21—O21xvi | 5.0232 |
O1—O31xxi | 5.17 (3) | O21—O2ix | 4.90 (4) |
O1—Ga3xxxvi | 5.230 (5) | O21—O3xvii | 4.95 (4) |
O1—Ga3xxxvii | 5.230 (5) | O21—O21xxv | 5.24 (6) |
O1—Ga3xxxv | 5.230 (5) | O21—O21xvii | 5.24 (6) |
O1—O31xxxviii | 5.10 (5) | O21—O31xlix | 5.29 (5) |
O2—O21x | 0.86 (4) | O21—O3xxiii | 5.29 (4) |
O2—Ga3xxxvi | 1.837 (14) | O21—O2xxvi | 5.14 (4) |
O2—O21xi | 2.44 (4) | O21—O3xxxvi | 5.14 (4) |
O2—Lax | 2.420 (13) | O21—O3xx | 5.12 (4) |
O2—O31 | 2.50 (4) | O21—O3xii | 5.37 (4) |
O2—O21 | 2.51 (3) | O21—O31xx | 5.10 (4) |
O2—O3i | 2.49 (3) | O31—O3ii | 0.52 (3) |
O2—O31ii | 2.93 (4) | O31—Ga3xxxvi | 1.78 (3) |
O2—O2x | 2.80 (2) | O31—Laii | 2.40 (3) |
O2—O2iv | 2.80 (2) | O31—O31ii | 2.65 (8) |
O2—O3ii | 2.89 (3) | O31—O3viii | 2.57 (3) |
O2—O1vi | 2.81 (2) | O31—O31vii | 2.55 (5) |
O2—O2xxxviii | 3.01 (3) | O31—O3i | 2.51 (3) |
O2—O3xxvi | 2.926 (18) | O31—O21x | 2.77 (5) |
O2—O31xxxviii | 2.97 (3) | O31—O2ii | 2.93 (4) |
O2—O1ix | 3.17 (2) | O31—O1xxxix | 2.98 (2) |
O2—O31iii | 2.95 (5) | O31—O21xi | 2.92 (4) |
O2—O3 | 3.33 (3) | O31—O2xxxviii | 2.97 (3) |
O2—O21iv | 3.19 (4) | O31—O31iii | 2.80 (4) |
O2—O1xxxix | 3.601 (14) | O31—O31viii | 2.80 (4) |
O2—O21xii | 3.73 (4) | O31—O3vii | 2.93 (3) |
O2—Ga2xxxviii | 3.723 (14) | O31—Ga3xlv | 2.85 (5) |
O2—O2ii | 3.64 (3) | O31—Lax | 3.39 (4) |
O2—O3xl | 3.83 (3) | O31—O2viii | 2.95 (5) |
O2—O21xl | 3.91 (4) | O31—O3xliii | 2.93 (6) |
O2—Laxxxvi | 4.046 (15) | O31—Ga2xxxviii | 3.37 (2) |
O2—Ga3xxii | 4.009 (14) | O31—Ga3x | 3.66 (4) |
O2—O31xli | 4.10 (4) | O31—O21viii | 3.52 (5) |
O2—Laxxvi | 4.206 (13) | O31—O21xl | 3.66 (6) |
O2—Lavi | 4.229 (13) | O31—O3xxvi | 3.36 (3) |
O2—Ga3vi | 4.281 (15) | O31—O21xxxviii | 3.67 (5) |
O2—O31xlii | 4.41 (3) | O31—O31xxxviii | 3.43 (6) |
O2—O3xxxvi | 4.27 (2) | O31—O31xlvii | 3.36 (9) |
O2—Ga3x | 4.254 (14) | O31—Ga3xxii | 3.68 (3) |
O2—Ga3xxvi | 4.328 (13) | O31—O3iii | 3.88 (2) |
O2—O3xliii | 4.20 (3) | O31—O31i | 3.82 (4) |
O2—O31xiii | 4.44 (3) | O31—O21liv | 3.68 (6) |
O2—Ga2xvi | 4.380 (14) | O31—O2lxii | 4.10 (4) |
O2—O3x | 4.56 (2) | O31—O21ii | 4.28 (5) |
O2—Laii | 4.487 (13) | O31—O2lxiii | 4.41 (3) |
O2—O2xi | 4.559 (14) | O31—Ga3liv | 4.28 (3) |
O2—O2xxiii | 4.559 (14) | O31—O1vi | 4.48 (5) |
O2—O2xii | 4.47 (3) | O31—Ga2ii | 4.55 (4) |
O2—O21xliv | 4.56 (4) | O31—Ga2liv | 4.23 (4) |
O2—O3viii | 4.49 (2) | O31—O2xlvi | 4.44 (3) |
O2—O21ix | 4.78 (4) | O31—O1ii | 4.40 (3) |
O2—O3vii | 4.63 (2) | O31—O3xlix | 4.12 (5) |
O2—Ga1xxvi | 4.720 (14) | O31—Nbxxvi | 4.32 (4) |
O2—Nbxxvi | 4.720 (14) | O31—Ga1xxvi | 4.32 (4) |
O2—Ga2xxi | 4.697 (14) | O31—O21xliv | 4.82 (6) |
O2—O31v | 5.00 (4) | O31—Laxxxviii | 4.56 (4) |
O2—O31vii | 4.65 (3) | O31—O3liii | 4.76 (3) |
O2—Ga3xlv | 4.799 (13) | O31—O2xl | 5.00 (4) |
O2—O21xxxviii | 4.89 (4) | O31—O2vii | 4.65 (3) |
O2—O21i | 4.83 (4) | O31—O21lxiv | 4.60 (6) |
O2—O31iv | 5.07 (4) | O31—O31xii | 4.40 (7) |
O2—O21xlvi | 4.89 (4) | O31—Ga3xxix | 4.88 (3) |
O2—O31viii | 4.73 (3) | O31—O31xli | 5.16 (4) |
O2—O31xxiii | 5.02 (3) | O31—O31lxii | 5.16 (4) |
O2—O31xlvii | 4.68 (5) | O31—O3xl | 5.11 (3) |
O2—O31xxvi | 5.20 (5) | O31—O2x | 5.07 (4) |
O2—Ga3xlviii | 5.029 (15) | O31—O2iii | 4.73 (3) |
O2—O31x | 5.14 (4) | O31—O2xi | 5.02 (3) |
O2—O2xvi | 5.0232 | O31—O2xlvii | 4.68 (5) |
O2—O2xxvi | 5.0232 | O31—O2xvi | 5.20 (5) |
O2—O21xxi | 4.90 (4) | O31—Ga3ii | 4.97 (3) |
O2—O2xl | 4.999 (17) | O31—Laliv | 4.85 (4) |
O2—O2v | 4.999 (17) | O31—O2iv | 5.14 (4) |
O2—O3xlix | 5.00 (2) | O31—O21xlvi | 5.05 (4) |
O2—O31i | 5.00 (3) | O31—O31xxvi | 5.0232 |
O2—O2i | 4.92 (3) | O31—O31xvi | 5.0232 |
O2—O3l | 5.12 (2) | O31—O2i | 5.00 (3) |
O2—O21xvi | 5.14 (4) | O31—O21lvi | 5.29 (5) |
O2—O31xii | 5.03 (3) | O31—O1ix | 5.17 (3) |
O2—O3iii | 5.25 (3) | O31—Laxxxvi | 5.15 (3) |
O3—O31ii | 0.52 (3) | O31—Laiii | 5.01 (3) |
O3—Ga3x | 1.840 (18) | O31—O2xii | 5.03 (3) |
O3—O31iii | 2.57 (3) | O31—O21lvii | 5.10 (4) |
O3—Ga3xxix | 2.37 (3) | O31—Laxxxix | 5.39 (2) |
Symmetry codes: (i) x−y, −y, −z; (ii) y, x, −z; (iii) −x+y, −x, z; (iv) −y−1, x−y, z; (v) −x−1, −x+y, −z; (vi) y−1, x, −z; (vii) −x, −x+y, −z; (viii) −y, x−y, z; (ix) y−1, x, −z+1; (x) −x+y−1, −x−1, z; (xi) −x−1, −x+y−1, −z+1; (xii) x−y, −y, −z+1; (xiii) x−y−1, −y−1, −z+1; (xiv) −x−1, −x+y, −z−1; (xv) −y−1, x−y, z−1; (xvi) x, y, z−1; (xvii) −x+y−1, −x, z; (xviii) y−1, x, −z−1; (xix) x−1, y, z−1; (xx) x−y−1, −y, −z; (xxi) y, x+1, −z+1; (xxii) y, x+1, −z; (xxiii) −x−1, −x+y, −z+1; (xxiv) x, y+1, z; (xxv) −y, x−y+1, z; (xxvi) x, y, z+1; (xxvii) −x+y−1, −x, z+1; (xxviii) −x, −x+y+1, −z; (xxix) y, x+1, −z−1; (xxx) x−1, y, z; (xxxi) −y, x−y+1, z+1; (xxxii) −y, x−y+1, z−1; (xxxiii) −x+y−1, −x, z−1; (xxxiv) x+1, y+1, z; (xxxv) y−1, x+1, −z; (xxxvi) −x+y−1, −x−1, z+1; (xxxvii) x+1, y+1, z+1; (xxxviii) y, x, −z+1; (xxxix) x, y−1, z; (xl) −x−1, −x+y−1, −z; (xli) −y−1, x−y−1, z; (xlii) x−y−1, −y−1, −z; (xliii) −y, x−y, z+1; (xliv) −x+y−1, −x−1, z−1; (xlv) x+1, y, z+1; (xlvi) x−y, −y−1, −z+1; (xlvii) −x, −x+y, −z+1; (xlviii) x, y−1, z+1; (xlix) −x+y, −x, z+1; (l) −y−1, x−y, z+1; (li) x−y, −y, −z−1; (lii) −x+y, −x, z−1; (liii) y, x, −z−1; (liv) x+1, y, z; (lv) −x, −x+y, −z−1; (lvi) −y, x−y, z−1; (lvii) x−y+1, −y, −z; (lviii) x, y−1, z−1; (lix) −x+y−2, −x−1, z+1; (lx) x−1, y, z+1; (lxi) x−y−1, −y, −z+1; (lxii) −x+y, −x−1, z; (lxiii) x−y, −y−1, −z; (lxiv) x−y+1, −y, −z+1. |
Ga5.54La3O14Ta0.46 | V = 273.9 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.944 Å | Dx = 6.731 Mg m−3 |
b = 7.944 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.012 Å | µ = 15.56 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 22.9°, θmin = 4.0° |
450 measured reflections | h = −10→10 |
450 independent reflections | k = −7→7 |
450 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.049 | (Δ/σ)max = 0.007 |
wR(F2) = 0.153 | Δρmax = 2.47 e Å−3 |
S = 1.29 | Δρmin = −1.81 e Å−3 |
450 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.025 (9) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.23 (14) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 273.9 Å3 |
?, ? | Z = 1 |
a = 7.944 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.944 Å | µ = 15.56 mm−1 |
c = 5.012 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
450 measured reflections | 450 reflections with I > 2σ(I) |
450 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.049 | 0 restraints |
wR(F2) = 0.153 | Δρmax = 2.47 e Å−3 |
S = 1.29 | Δρmin = −1.81 e Å−3 |
450 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.23 (14) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4362 (2) | 0.0000 | 0.0000 | 0.0215 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0273 (7) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0273 (7) | 0.50 |
Ga2 | 0.6667 | 0.3333 | −0.5190 (6) | 0.0183 (7) | |
Ga3 | 0.0000 | −0.2340 (3) | −0.5000 | 0.0200 (6) | |
O1 | 0.6667 | 0.3333 | −0.163 (4) | 0.019 (3) | |
O2 | 0.166 (4) | −0.277 (5) | −0.302 (4) | 0.070 (8) | |
O3 | 0.220 (3) | 0.071 (3) | −0.235 (3) | 0.052 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0285 (7) | 0.0132 (6) | 0.0177 (8) | 0.0066 (3) | 0.0018 (3) | 0.0036 (5) |
Ga1 | 0.0344 (9) | 0.0344 (9) | 0.0132 (13) | 0.0172 (5) | 0.000 | 0.000 |
Ta | 0.0344 (9) | 0.0344 (9) | 0.0132 (13) | 0.0172 (5) | 0.000 | 0.000 |
Ga2 | 0.0175 (8) | 0.0175 (8) | 0.0197 (16) | 0.0088 (4) | 0.000 | 0.000 |
Ga3 | 0.0220 (12) | 0.0200 (9) | 0.0187 (13) | 0.0110 (6) | 0.0085 (9) | 0.0042 (5) |
O1 | 0.021 (5) | 0.021 (5) | 0.016 (9) | 0.010 (2) | 0.000 | 0.000 |
O2 | 0.09 (2) | 0.10 (2) | 0.036 (12) | 0.068 (17) | 0.027 (10) | 0.015 (12) |
O3 | 0.057 (11) | 0.109 (19) | 0.020 (10) | 0.063 (11) | 0.020 (7) | 0.043 (9) |
La—O3 | 2.368 (15) | Ta—Ga3xi | 3.1199 (16) |
La—O3i | 2.368 (15) | Ta—Ga3vii | 3.1199 (16) |
La—O2ii | 2.49 (3) | Ta—Ga3xii | 3.1199 (16) |
La—O2iii | 2.49 (3) | Ta—Ga3viii | 3.1199 (16) |
La—O1 | 2.486 (6) | Ta—Ga3 | 3.1199 (16) |
La—O1iv | 2.486 (6) | Ta—Ga3v | 3.1199 (16) |
La—O2i | 2.65 (3) | Ga2—O1 | 1.79 (2) |
La—O2 | 2.65 (3) | Ga2—O2xiii | 1.836 (18) |
La—Ga2v | 3.365 (2) | Ga2—O2xiv | 1.836 (18) |
La—Ga2vi | 3.365 (2) | Ga2—O2xv | 1.836 (18) |
La—Ta | 3.4652 (16) | Ga2—Laxvi | 3.365 (2) |
La—Ga1 | 3.4652 (16) | Ga2—Laxv | 3.365 (2) |
Ga1—O3vii | 1.945 (14) | Ga2—Laxvii | 3.365 (2) |
Ga1—O3viii | 1.945 (14) | Ga2—Laxviii | 3.505 (2) |
Ga1—O3ix | 1.945 (14) | Ga2—Laiii | 3.505 (2) |
Ga1—O3 | 1.945 (14) | Ga3—O3xiii | 1.820 (13) |
Ga1—O3x | 1.945 (14) | Ga3—O3ix | 1.820 (13) |
Ga1—O3i | 1.945 (14) | Ga3—O2 | 1.81 (2) |
Ga1—Laviii | 3.4651 (16) | Ga3—O2xix | 1.81 (2) |
Ga1—Laix | 3.4652 (16) | Ga3—Taxvii | 3.1199 (16) |
Ta—O3vii | 1.945 (14) | O1—Laxviii | 2.486 (6) |
Ta—O3viii | 1.945 (14) | O1—Laiii | 2.486 (6) |
Ta—O3ix | 1.945 (14) | O2—Ga2vi | 1.836 (18) |
Ta—O3 | 1.945 (14) | O2—Laiv | 2.49 (3) |
Ta—O3x | 1.945 (14) | O3—Ga3vii | 1.820 (13) |
Ta—O3i | 1.945 (14) | ||
O3—La—O3i | 65.1 (6) | O3vii—Ta—Ga3vii | 54.4 (7) |
O3—La—O2ii | 109.9 (7) | O3viii—Ta—Ga3vii | 97.6 (6) |
O3i—La—O2ii | 139.0 (8) | O3ix—Ta—Ga3vii | 87.9 (4) |
O3—La—O2iii | 139.0 (8) | O3—Ta—Ga3vii | 32.8 (4) |
O3i—La—O2iii | 109.9 (7) | O3x—Ta—Ga3vii | 159.4 (6) |
O2ii—La—O2iii | 99.0 (9) | O3i—Ta—Ga3vii | 113.0 (4) |
O3—La—O1 | 79.6 (5) | Ga3xi—Ta—Ga3vii | 62.11 (6) |
O3i—La—O1 | 121.7 (6) | O3vii—Ta—Ga3xii | 113.0 (4) |
O2ii—La—O1 | 95.2 (6) | O3viii—Ta—Ga3xii | 32.8 (4) |
O2iii—La—O1 | 69.2 (6) | O3ix—Ta—Ga3xii | 159.4 (6) |
O3—La—O1iv | 121.7 (6) | O3—Ta—Ga3xii | 97.6 (6) |
O3i—La—O1iv | 79.6 (5) | O3x—Ta—Ga3xii | 87.9 (4) |
O2ii—La—O1iv | 69.2 (6) | O3i—Ta—Ga3xii | 54.4 (7) |
O2iii—La—O1iv | 95.2 (6) | Ga3xi—Ta—Ga3xii | 145.35 (3) |
O1—La—O1iv | 156.48 (9) | Ga3vii—Ta—Ga3xii | 106.88 (8) |
O3—La—O2i | 78.6 (6) | O3vii—Ta—Ga3viii | 97.6 (6) |
O3i—La—O2i | 62.0 (8) | O3viii—Ta—Ga3viii | 54.4 (7) |
O2ii—La—O2i | 158.9 (4) | O3ix—Ta—Ga3viii | 113.0 (4) |
O2iii—La—O2i | 65.2 (8) | O3—Ta—Ga3viii | 159.4 (6) |
O1—La—O2i | 66.7 (6) | O3x—Ta—Ga3viii | 32.8 (4) |
O1iv—La—O2i | 123.8 (6) | O3i—Ta—Ga3viii | 87.9 (4) |
O3—La—O2 | 62.0 (8) | Ga3xi—Ta—Ga3viii | 106.88 (8) |
O3i—La—O2 | 78.6 (6) | Ga3vii—Ta—Ga3viii | 145.35 (3) |
O2ii—La—O2 | 65.2 (8) | Ga3xii—Ta—Ga3viii | 62.11 (6) |
O2iii—La—O2 | 158.9 (4) | O3vii—Ta—Ga3 | 87.9 (4) |
O1—La—O2 | 123.8 (6) | O3viii—Ta—Ga3 | 159.4 (6) |
O1iv—La—O2 | 66.7 (6) | O3ix—Ta—Ga3 | 32.8 (4) |
O2i—La—O2 | 133.4 (9) | O3—Ta—Ga3 | 54.4 (7) |
O3—La—Ga2v | 110.0 (5) | O3x—Ta—Ga3 | 113.0 (4) |
O3i—La—Ga2v | 84.9 (5) | O3i—Ta—Ga3 | 97.6 (6) |
O2ii—La—Ga2v | 130.5 (5) | Ga3xi—Ta—Ga3 | 62.11 (6) |
O2iii—La—Ga2v | 32.4 (5) | Ga3vii—Ta—Ga3 | 62.11 (6) |
O1—La—Ga2v | 64.9 (4) | Ga3xii—Ta—Ga3 | 145.34 (3) |
O1iv—La—Ga2v | 111.3 (4) | Ga3viii—Ta—Ga3 | 145.34 (3) |
O2i—La—Ga2v | 32.9 (4) | O3vii—Ta—Ga3v | 159.4 (6) |
O2—La—Ga2v | 163.5 (4) | O3viii—Ta—Ga3v | 87.9 (4) |
O3—La—Ga2vi | 84.9 (5) | O3ix—Ta—Ga3v | 97.6 (6) |
O3i—La—Ga2vi | 110.0 (5) | O3—Ta—Ga3v | 113.0 (4) |
O2ii—La—Ga2vi | 32.4 (5) | O3x—Ta—Ga3v | 54.4 (7) |
O2iii—La—Ga2vi | 130.4 (5) | O3i—Ta—Ga3v | 32.8 (4) |
O1—La—Ga2vi | 111.3 (4) | Ga3xi—Ta—Ga3v | 145.34 (3) |
O1iv—La—Ga2vi | 64.9 (4) | Ga3vii—Ta—Ga3v | 145.34 (3) |
O2i—La—Ga2vi | 163.5 (4) | Ga3xii—Ta—Ga3v | 62.11 (6) |
O2—La—Ga2vi | 32.9 (4) | Ga3viii—Ta—Ga3v | 62.11 (6) |
Ga2v—La—Ga2vi | 162.68 (5) | Ga3—Ta—Ga3v | 106.88 (8) |
O3—La—Ta | 32.6 (3) | O1—Ga2—O2xiii | 119.3 (6) |
O3i—La—Ta | 32.6 (3) | O1—Ga2—O2xiv | 119.3 (7) |
O2ii—La—Ta | 130.5 (5) | O2xiii—Ga2—O2xiv | 98.2 (8) |
O2iii—La—Ta | 130.5 (5) | O1—Ga2—O2xv | 119.3 (6) |
O1—La—Ta | 101.76 (5) | O2xiii—Ga2—O2xv | 98.2 (8) |
O1iv—La—Ta | 101.76 (5) | O2xiv—Ga2—O2xv | 98.2 (8) |
O2i—La—Ta | 66.7 (4) | O1—Ga2—Laxvi | 135.75 (3) |
O2—La—Ta | 66.7 (4) | O2xiii—Ga2—Laxvi | 46.7 (9) |
Ga2v—La—Ta | 98.66 (3) | O2xiv—Ga2—Laxvi | 51.6 (9) |
Ga2vi—La—Ta | 98.66 (3) | O2xv—Ga2—Laxvi | 104.9 (7) |
O3—La—Ga1 | 32.6 (3) | O1—Ga2—Laxv | 135.75 (3) |
O3i—La—Ga1 | 32.6 (3) | O2xiii—Ga2—Laxv | 104.9 (7) |
O2ii—La—Ga1 | 130.5 (5) | O2xiv—Ga2—Laxv | 46.7 (9) |
O2iii—La—Ga1 | 130.5 (5) | O2xv—Ga2—Laxv | 51.6 (9) |
O1—La—Ga1 | 101.76 (5) | Laxvi—Ga2—Laxv | 74.36 (5) |
O1iv—La—Ga1 | 101.76 (5) | O1—Ga2—Laxvii | 135.75 (3) |
O2i—La—Ga1 | 66.7 (4) | O2xiii—Ga2—Laxvii | 51.6 (9) |
O2—La—Ga1 | 66.7 (4) | O2xiv—Ga2—Laxvii | 104.9 (7) |
Ga2v—La—Ga1 | 98.66 (3) | O2xv—Ga2—Laxvii | 46.7 (9) |
Ga2vi—La—Ga1 | 98.66 (3) | Laxvi—Ga2—Laxvii | 74.36 (5) |
Ta—La—Ga1 | 0.0 | Laxv—Ga2—Laxvii | 74.36 (5) |
O3vii—Ga1—O3viii | 81.9 (8) | O1—Ga2—La | 42.08 (3) |
O3vii—Ga1—O3ix | 87.1 (7) | O2xiii—Ga2—La | 95.8 (8) |
O3viii—Ga1—O3ix | 161.5 (12) | O2xiv—Ga2—La | 161.1 (7) |
O3vii—Ga1—O3 | 87.1 (7) | O2xv—Ga2—La | 92.3 (8) |
O3viii—Ga1—O3 | 107.0 (14) | Laxvi—Ga2—La | 139.950 (5) |
O3ix—Ga1—O3 | 87.1 (7) | Laxv—Ga2—La | 139.949 (5) |
O3vii—Ga1—O3x | 107.0 (14) | Laxvii—Ga2—La | 93.674 (9) |
O3viii—Ga1—O3x | 87.1 (7) | O1—Ga2—Laxviii | 42.07 (3) |
O3ix—Ga1—O3x | 81.9 (8) | O2xiii—Ga2—Laxviii | 92.3 (8) |
O3—Ga1—O3x | 161.5 (12) | O2xiv—Ga2—Laxviii | 95.8 (8) |
O3vii—Ga1—O3i | 161.5 (12) | O2xv—Ga2—Laxviii | 161.1 (7) |
O3viii—Ga1—O3i | 87.1 (7) | Laxvi—Ga2—Laxviii | 93.675 (9) |
O3ix—Ga1—O3i | 107.0 (14) | Laxv—Ga2—Laxviii | 139.950 (5) |
O3—Ga1—O3i | 81.9 (8) | Laxvii—Ga2—Laxviii | 139.950 (5) |
O3x—Ga1—O3i | 87.1 (7) | La—Ga2—Laxviii | 70.95 (5) |
O3vii—Ga1—Laviii | 40.9 (4) | O1—Ga2—Laiii | 42.08 (3) |
O3viii—Ga1—Laviii | 40.9 (4) | O2xiii—Ga2—Laiii | 161.1 (7) |
O3ix—Ga1—Laviii | 126.5 (7) | O2xiv—Ga2—Laiii | 92.3 (8) |
O3—Ga1—Laviii | 99.2 (6) | O2xv—Ga2—Laiii | 95.8 (8) |
O3x—Ga1—Laviii | 99.2 (6) | Laxvi—Ga2—Laiii | 139.950 (5) |
O3i—Ga1—Laviii | 126.5 (7) | Laxv—Ga2—Laiii | 93.674 (9) |
O3vii—Ga1—Laix | 99.2 (6) | Laxvii—Ga2—Laiii | 139.949 (5) |
O3viii—Ga1—Laix | 126.5 (7) | La—Ga2—Laiii | 70.95 (5) |
O3ix—Ga1—Laix | 40.9 (4) | Laxviii—Ga2—Laiii | 70.95 (5) |
O3—Ga1—Laix | 126.5 (7) | O3xiii—Ga3—O3ix | 134.7 (14) |
O3x—Ga1—Laix | 40.9 (4) | O3xiii—Ga3—O2 | 104.8 (9) |
O3i—Ga1—Laix | 99.2 (6) | O3ix—Ga3—O2 | 99.7 (8) |
Laviii—Ga1—Laix | 120.0 | O3xiii—Ga3—O2xix | 99.7 (8) |
O3vii—Ga1—La | 126.5 (7) | O3ix—Ga3—O2xix | 104.8 (9) |
O3viii—Ga1—La | 99.2 (6) | O2—Ga3—O2xix | 113.1 (19) |
O3ix—Ga1—La | 99.2 (6) | O3xiii—Ga3—Taxvii | 35.4 (5) |
O3—Ga1—La | 40.9 (4) | O3ix—Ga3—Taxvii | 110.9 (7) |
O3x—Ga1—La | 126.5 (7) | O2—Ga3—Taxvii | 140.2 (8) |
O3i—Ga1—La | 40.9 (4) | O2xix—Ga3—Taxvii | 83.6 (7) |
Laviii—Ga1—La | 120.0 | O3xiii—Ga3—Ta | 110.9 (7) |
Laix—Ga1—La | 120.0 | O3ix—Ga3—Ta | 35.4 (5) |
O3vii—Ta—O3viii | 81.9 (8) | O2—Ga3—Ta | 83.6 (7) |
O3vii—Ta—O3ix | 87.1 (7) | O2xix—Ga3—Ta | 140.2 (8) |
O3viii—Ta—O3ix | 161.5 (12) | Taxvii—Ga3—Ta | 106.88 (8) |
O3vii—Ta—O3 | 87.1 (7) | Ga2—O1—Laxviii | 109.1 (4) |
O3viii—Ta—O3 | 107.0 (14) | Ga2—O1—La | 109.1 (4) |
O3ix—Ta—O3 | 87.1 (7) | Laxviii—O1—La | 109.8 (4) |
O3vii—Ta—O3x | 107.0 (14) | Ga2—O1—Laiii | 109.1 (4) |
O3viii—Ta—O3x | 87.1 (7) | Laxviii—O1—Laiii | 109.8 (4) |
O3ix—Ta—O3x | 81.9 (8) | La—O1—Laiii | 109.8 (4) |
O3—Ta—O3x | 161.5 (12) | Ga2vi—O2—Ga3 | 117.5 (10) |
O3vii—Ta—O3i | 161.5 (12) | Ga2vi—O2—Laiv | 100.9 (12) |
O3viii—Ta—O3i | 87.1 (7) | Ga3—O2—Laiv | 113.7 (12) |
O3ix—Ta—O3i | 107.0 (14) | Ga2vi—O2—La | 95.6 (10) |
O3—Ta—O3i | 81.9 (8) | Ga3—O2—La | 121.4 (14) |
O3x—Ta—O3i | 87.1 (7) | Laiv—O2—La | 104.5 (7) |
O3vii—Ta—Ga3xi | 32.8 (4) | Ga3vii—O3—Ta | 111.9 (8) |
O3viii—Ta—Ga3xi | 113.0 (4) | Ga3vii—O3—Ga1 | 111.9 (8) |
O3ix—Ta—Ga3xi | 54.4 (7) | Ta—O3—Ga1 | 0.0 |
O3—Ta—Ga3xi | 87.9 (4) | Ga3vii—O3—La | 137.7 (10) |
O3x—Ta—Ga3xi | 97.6 (6) | Ta—O3—La | 106.5 (5) |
O3i—Ta—Ga3xi | 159.4 (6) | Ga1—O3—La | 106.5 (5) |
Symmetry codes: (i) x−y, −y, −z; (ii) −x+y+1, −x, z; (iii) y+1, x, −z; (iv) y, x−1, −z; (v) x, y, z+1; (vi) y, x−1, −z−1; (vii) −y, x−y, z; (viii) y, x, −z; (ix) −x+y, −x, z; (x) −x, −x+y, −z; (xi) y, x, −z−1; (xii) −y, x−y, z+1; (xiii) x−y, −y, −z−1; (xiv) −x+1, −x+y+1, −z−1; (xv) y+1, x, −z−1; (xvi) −x+y+1, −x+1, z−1; (xvii) x, y, z−1; (xviii) −x+y+1, −x+1, z; (xix) −x, −x+y, −z−1. |
Ga11La6O28Ta | V = 547.9 Å3 |
Mr = 2229.33 | Z = 1 |
?, ? | F(000) = 980 |
a = 5.013 Å | Dx = 6.756 Mg m−3 |
b = 7.944 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 13.759 Å | µ = 15.72 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 90° |
Radiation source: fine-focus sealed tube | Rint = 0.044 |
Graphite monochromator | θmax = 23.0°, θmin = 4.0° |
963 measured reflections | h = −6→6 |
700 independent reflections | k = −10→10 |
700 reflections with I > 2σ(I) | l = −15→15 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.046 | (Δ/σ)max = 0.417 |
wR(F2) = 0.132 | Δρmax = 1.90 e Å−3 |
S = 1.14 | Δρmin = −1.73 e Å−3 |
700 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
75 parameters | Extinction coefficient: 0.0043 (13) |
1 restraint | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.08 (11) |
Ga11La6O28Ta | γ = 90° |
Mr = 2229.33 | V = 547.9 Å3 |
?, ? | Z = 1 |
a = 5.013 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.944 Å | µ = 15.72 mm−1 |
c = 13.759 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
963 measured reflections | 700 reflections with I > 2σ(I) |
700 independent reflections | Rint = 0.044 |
R[F2 > 2σ(F2)] = 0.046 | (Δ/σ)max = 0.417 |
wR(F2) = 0.132 | Δρmax = 1.90 e Å−3 |
S = 1.14 | Δρmin = −1.73 e Å−3 |
700 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
75 parameters | Absolute structure parameter: 0.08 (11) |
1 restraint |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.0021 (9) | 0.2160 (4) | 0.7807 (4) | 0.0233 (10) | |
La2 | 0.0000 | 0.5638 (6) | 0.0000 | 0.0220 (13) | |
Ga1 | 0.0000 | 0.0001 (10) | 0.0000 | 0.0289 (9) | 0.50 |
Ta | 0.0000 | 0.0001 (10) | 0.0000 | 0.0289 (9) | 0.50 |
Ga2 | 0.5178 (7) | 0.4963 (14) | 0.1654 (7) | 0.0212 (10) | |
Ga3 | 0.5000 | 0.2286 (15) | 0.0000 | 0.019 (3) | |
Ga4 | 0.495 (2) | 0.3846 (10) | 0.6194 (7) | 0.0204 (15) | |
O1 | 0.166 (4) | 0.494 (8) | 0.170 (5) | 0.019 (3)* | |
O2 | 0.297 (11) | 0.967 (9) | 0.222 (5) | 0.056 (18)* | |
O3 | 0.704 (7) | 0.355 (3) | 0.079 (3) | 0.013 (6)* | |
O4 | −0.348 (11) | 0.715 (6) | 0.190 (5) | 0.060 (12)* | |
O5 | 0.276 (7) | 0.104 (5) | 0.083 (3) | 0.026 (8)* | |
O6 | 0.796 (6) | 0.012 (4) | 0.120 (2) | 0.012 (6)* | |
O7 | 0.226 (7) | 0.806 (5) | 0.032 (3) | 0.019 (9)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0202 (18) | 0.0094 (17) | 0.040 (3) | 0.0023 (12) | 0.006 (2) | −0.0070 (11) |
La2 | 0.014 (3) | 0.028 (3) | 0.024 (4) | 0.000 | 0.001 (2) | 0.000 |
Ga1 | 0.0140 (14) | 0.024 (3) | 0.048 (5) | 0.000 | 0.004 (3) | 0.000 |
Ta | 0.0140 (14) | 0.024 (3) | 0.048 (5) | 0.000 | 0.004 (3) | 0.000 |
Ga2 | 0.024 (2) | 0.019 (3) | 0.021 (3) | 0.003 (4) | 0.018 (3) | 0.008 (3) |
Ga3 | 0.002 (5) | 0.022 (5) | 0.032 (8) | 0.000 | 0.002 (4) | 0.000 |
Ga4 | 0.026 (4) | 0.013 (3) | 0.023 (5) | −0.010 (2) | 0.000 (3) | −0.001 (2) |
La1—O4i | 2.14 (6) | O2—O4 | 3.83 (7) |
La1—O5ii | 2.49 (4) | O2—Ga3x | 3.83 (7) |
La1—O6iii | 2.36 (3) | O2—O6xxvi | 4.24 (8) |
La1—O1ii | 2.46 (6) | O2—La1xix | 4.12 (7) |
La1—O2i | 2.62 (7) | O2—La1xxxv | 4.05 (6) |
La1—O1i | 2.48 (6) | O2—O5xxvi | 4.49 (9) |
La1—O3iii | 2.68 (4) | O2—Ga4xxviii | 4.31 (6) |
La1—O2iv | 2.47 (7) | O2—O3x | 4.19 (6) |
La1—Ga2v | 3.370 (10) | O2—La2xxiv | 4.17 (6) |
La1—Ga2iii | 3.377 (9) | O2—Ga4xxxv | 4.10 (6) |
La1—Tavi | 3.470 (6) | O2—Ga3xxiv | 4.39 (8) |
La1—Ga1vi | 3.470 (6) | O2—O7ix | 4.42 (7) |
La2—O7 | 2.28 (4) | O2—Ga2xxvii | 4.37 (6) |
La2—O7vii | 2.28 (4) | O2—O2xv | 4.53 (6) |
La2—O1vii | 2.54 (7) | O2—O2xxvi | 4.53 (6) |
La2—O1 | 2.54 (7) | O2—O1x | 4.30 (10) |
La2—O3viii | 2.48 (3) | O2—O7vii | 4.56 (8) |
La2—O3ix | 2.48 (3) | O2—O5xxvii | 4.88 (7) |
La2—O4vii | 3.37 (6) | O2—Taxxxvi | 4.67 (6) |
La2—O4 | 3.37 (6) | O2—Ga1xxxvi | 4.67 (6) |
La2—Ga2viii | 3.363 (5) | O2—O6xxxvii | 4.74 (8) |
La2—Ga2ix | 3.363 (5) | O2—Ga2x | 4.41 (7) |
La2—Tax | 3.466 (10) | O2—Ga4xxvi | 4.86 (6) |
La2—Ga1x | 3.466 (10) | O2—O3xxix | 4.71 (7) |
Ga1—O6viii | 1.94 (3) | O2—O5xxxvii | 4.83 (7) |
Ga1—O6ix | 1.94 (3) | O2—O2viii | 5.0130 (5) |
Ga1—O7xi | 1.96 (4) | O2—O2xviii | 5.0130 (6) |
Ga1—O7xii | 1.96 (4) | O2—O7xxvi | 4.94 (7) |
Ga1—O5 | 1.97 (4) | O2—Ga4iii | 5.22 (8) |
Ga1—O5vii | 1.97 (4) | O2—O2xvi | 5.02 (7) |
Ga1—O2xi | 3.41 (7) | O2—O2xxvii | 5.02 (7) |
Ga1—O2xii | 3.41 (7) | O2—O3 | 5.63 (7) |
Ga1—La2xii | 3.466 (10) | O2—Ga2viii | 5.47 (6) |
Ga1—La1ii | 3.470 (6) | O2—La2xxv | 5.26 (6) |
Ga1—La1xiii | 3.470 (6) | O2—O3xxxvii | 5.16 (8) |
Ga1—O3viii | 3.36 (3) | O2—La2xviii | 5.66 (6) |
Ta—O6viii | 1.94 (3) | O2—Taxxiv | 5.53 (7) |
Ta—O6ix | 1.94 (3) | O2—Ga1xxiv | 5.53 (7) |
Ta—O7xi | 1.96 (4) | O2—Ga3xxix | 5.44 (7) |
Ta—O7xii | 1.96 (4) | O2—O3xxiv | 5.39 (8) |
Ta—O5 | 1.97 (4) | O2—O1xviii | 5.80 (8) |
Ta—O5vii | 1.97 (4) | O2—O3xxxiv | 5.78 (8) |
Ta—Ga3 | 3.095 (9) | O2—O3viii | 6.03 (7) |
Ta—Ga3viii | 3.095 (9) | O2—O3xxvii | 5.79 (7) |
Ta—Ga4xiv | 3.154 (10) | O2—La1ii | 6.15 (7) |
Ta—Ga4xv | 3.154 (10) | O2—La2x | 5.83 (8) |
Ta—Ga4xvi | 3.115 (12) | O2—O3xxxiii | 5.81 (7) |
Ta—Ga4xvii | 3.115 (12) | O2—O3ix | 6.39 (7) |
Ga2—O3 | 1.89 (3) | O2—O1xxxvi | 6.08 (8) |
Ga2—O1 | 1.764 (19) | O2—O2ix | 6.44 (13) |
Ga2—O2xv | 1.82 (7) | O2—O1xxiv | 6.19 (9) |
Ga2—O4xviii | 1.89 (5) | O2—O2vii | 6.80 (14) |
Ga2—O1xviii | 3.25 (2) | O2—O1vii | 6.97 (10) |
Ga2—La1xix | 3.370 (10) | O2—O1viii | 6.84 (7) |
Ga2—La2xviii | 3.363 (5) | O2—O1ix | 7.10 (9) |
Ga2—La1iii | 3.377 (9) | O2—O1xxxviii | 7.21 (10) |
Ga2—La1ii | 3.491 (9) | O2—O1xxix | 7.08 (8) |
Ga2—La1xx | 3.515 (8) | O2—O3xxxix | 7.19 (7) |
Ga2—O2 | 3.98 (7) | O2—O1xxxvii | 7.34 (9) |
Ga3—O5 | 1.88 (4) | O2—O3xxxviii | 7.20 (8) |
Ga3—O5ix | 1.88 (4) | O2—O1xxv | 7.54 (9) |
Ga3—O3 | 1.80 (3) | O2—O1xl | 7.49 (6) |
Ga3—O3ix | 1.80 (3) | O3—La2xviii | 2.48 (3) |
Ga3—Taxviii | 3.095 (9) | O3—La1iii | 2.68 (4) |
Ga3—O1 | 3.56 (5) | O3—O6 | 2.82 (4) |
Ga3—O1ix | 3.56 (5) | O3—O1xviii | 2.86 (6) |
Ga3—O2xii | 3.83 (7) | O3—O2xv | 2.88 (7) |
Ga3—O2xxi | 3.83 (7) | O3—O4xviii | 3.25 (6) |
Ga3—O3viii | 4.25 (3) | O3—O5 | 2.93 (4) |
Ga3—O3xxii | 4.25 (3) | O3—O5ix | 2.98 (5) |
Ga4—O2i | 1.85 (6) | O3—O3ix | 2.98 (8) |
Ga4—O7i | 1.91 (4) | O3—O5xviii | 3.49 (5) |
Ga4—O4xxiii | 1.84 (5) | O3—Taxviii | 3.36 (3) |
Ga4—O6xxiv | 1.82 (3) | O3—Ga1xviii | 3.36 (3) |
Ga4—Taxxv | 3.154 (10) | O3—O1ix | 3.65 (7) |
Ga4—Taxxiv | 3.115 (12) | O3—Ga2ix | 3.71 (4) |
Ga4—O1iii | 3.48 (6) | O3—O3xxii | 3.67 (6) |
Ga4—O1i | 3.58 (6) | O3—Ga4xvii | 3.92 (3) |
Ga4—La1xviii | 3.616 (12) | O3—O7ix | 3.91 (5) |
Ga4—O3xxiv | 3.92 (3) | O3—La1ii | 4.16 (3) |
Ga4—O3iii | 4.28 (3) | O3—La1xix | 4.26 (3) |
O1—La1ii | 2.46 (6) | O3—Ga4iii | 4.28 (3) |
O1—La1xx | 2.48 (6) | O3—Ga4xx | 4.37 (3) |
O1—O3viii | 2.86 (6) | O3—O2xii | 4.19 (6) |
O1—O4 | 3.13 (6) | O3—Ga3xviii | 4.25 (3) |
O1—O2xvi | 2.77 (7) | O3—O7 | 4.36 (5) |
O1—O7 | 3.13 (7) | O3—O4xvi | 3.81 (6) |
O1—O3 | 3.17 (4) | O3—Ga2xviii | 4.40 (4) |
O1—O5 | 3.37 (7) | O3—O6ix | 4.60 (5) |
O1—O6xxvi | 2.91 (7) | O3—O1xv | 4.54 (7) |
O1—O2xv | 3.08 (8) | O3—O7xviii | 4.49 (5) |
O1—Ga2viii | 3.25 (2) | O3—Ga2xv | 4.66 (3) |
O1—O4xviii | 3.01 (7) | O3—O6xxii | 4.60 (4) |
O1—O4xvi | 3.08 (9) | O3—La1xli | 4.49 (3) |
O1—Ga4iii | 3.48 (6) | O3—O7xxi | 4.63 (5) |
O1—Ga4xx | 3.58 (6) | O3—O4vii | 5.01 (7) |
O1—O2 | 3.88 (9) | O3—O4xv | 4.67 (7) |
O1—O3ix | 3.65 (7) | O3—O2xlii | 4.71 (7) |
O1—O6viii | 4.31 (6) | O3—Ga4xv | 4.73 (3) |
O1—O5xxvii | 4.16 (6) | O3—O6xxvi | 5.01 (4) |
O1—O7vii | 4.21 (7) | O3—O7xii | 5.02 (5) |
O1—O3xxvi | 4.54 (7) | O3—O5xxvi | 5.06 (5) |
O1—Ga3viii | 4.59 (5) | O3—O3xviii | 5.0130 (1) |
O1—O2xii | 4.30 (10) | O3—O3viii | 5.0130 (1) |
O1—Ga4ii | 4.49 (4) | O3—O6xxxiv | 5.00 (5) |
O1—Ga4xxviii | 4.63 (5) | O3—O7xv | 5.38 (6) |
O1—O4vii | 5.33 (9) | O3—Ga4xxvi | 5.11 (3) |
O1—O5xxvi | 4.50 (7) | O3—O7xlii | 5.13 (5) |
O1—O7xvi | 4.79 (7) | O3—O4ix | 5.68 (6) |
O1—Ga1xxiv | 4.62 (6) | O3—La1xx | 5.34 (3) |
O1—Taxxiv | 4.62 (6) | O3—Ga2xxii | 5.27 (3) |
O1—Ga1x | 4.72 (6) | O3—O2xxi | 5.16 (8) |
O1—Tax | 4.72 (6) | O3—Taxxxvi | 5.45 (3) |
O1—O6xxix | 4.56 (6) | O3—Ga1xxxvi | 5.45 (3) |
O1—La1iii | 4.79 (4) | O3—Ga4xliii | 5.48 (3) |
O1—La2xviii | 4.82 (3) | O3—O2xvii | 5.39 (8) |
O1—O6 | 5.01 (5) | O3—La1xiii | 5.53 (4) |
O1—La1xix | 4.78 (4) | O3—O1vii | 5.65 (6) |
O1—O1vii | 4.95 (13) | O3—Ga4xliv | 5.78 (4) |
O1—Ga2xv | 4.83 (6) | O3—O2xlv | 5.78 (8) |
O1—Ga2ix | 4.87 (6) | O3—O2xviii | 6.03 (7) |
O1—Ga2xxvi | 4.85 (6) | O3—O2xvi | 5.79 (7) |
O1—O1xvi | 4.84 (6) | O3—La1xliii | 5.97 (3) |
O1—O1xxvii | 4.84 (6) | O3—O2xliii | 5.81 (7) |
O1—O5vii | 5.15 (7) | O3—La1xxvi | 5.91 (3) |
O1—O7ix | 4.81 (6) | O3—O1xxvi | 6.18 (7) |
O1—O1viii | 5.0130 (2) | O3—O2ix | 6.39 (7) |
O1—O1xviii | 5.0130 (3) | O3—O1xvi | 6.26 (5) |
O1—Ga4xvii | 5.16 (6) | O3—O3xxvi | 6.49 (5) |
O1—Ga4xxvi | 5.32 (6) | O3—O3xv | 6.49 (5) |
O1—Ga3xxiv | 5.19 (6) | O3—La2xxiii | 6.41 (4) |
O1—O2viii | 5.80 (8) | O3—O3xxxiv | 6.84 (6) |
O1—O1ix | 5.74 (10) | O3—O3xlv | 6.84 (6) |
O1—O3vii | 5.65 (6) | O3—O1xliii | 6.73 (7) |
O1—Ga2xvi | 5.71 (5) | O3—O1xvii | 6.87 (7) |
O1—O1xv | 5.65 (6) | O4—Ga4xxviii | 1.84 (5) |
O1—O1xxvi | 5.65 (6) | O4—Ga2viii | 1.89 (5) |
O1—Ga2vii | 5.74 (6) | O4—La1xx | 2.14 (6) |
O1—Ga2xxvii | 5.73 (5) | O4—O3viii | 3.25 (6) |
O1—La1xiii | 5.85 (6) | O4—O2xvi | 2.32 (7) |
O1—La2i | 5.75 (7) | O4—O2viii | 2.72 (7) |
O1—La1xxx | 5.83 (6) | O4—O1viii | 3.01 (7) |
O1—O3xv | 6.18 (7) | O4—O1xxvii | 3.08 (9) |
O1—O2xxxi | 6.08 (8) | O4—O3xxvii | 3.81 (6) |
O1—O3xxvii | 6.26 (5) | O5—La1ii | 2.49 (4) |
O1—O2xvii | 6.19 (9) | O5—O2xii | 2.21 (8) |
O1—La1xxxii | 6.28 (3) | O5—O3ix | 2.98 (5) |
O1—La2viii | 6.32 (4) | O5—O3viii | 3.49 (5) |
O1—La1xxviii | 6.30 (3) | O5—O1xvi | 4.16 (6) |
O1—O2vii | 6.97 (10) | O5—O2xv | 4.49 (9) |
O1—O2xviii | 6.84 (7) | O5—O2xvi | 4.88 (7) |
O1—O3xxii | 6.71 (5) | O6—Ga4xvii | 1.82 (3) |
O1—O2ix | 7.10 (9) | O6—Taxviii | 1.94 (3) |
O1—O3xxxiii | 6.73 (7) | O6—Ga1xviii | 1.94 (3) |
O1—O3xxiv | 6.87 (7) | O6—La1iii | 2.36 (3) |
O1—O3xxxiv | 7.23 (6) | O6—O2xii | 2.89 (7) |
O2—Ga4xx | 1.85 (6) | O6—O1xv | 2.91 (7) |
O2—Ga2xxvi | 1.82 (7) | O6—O2xlii | 2.90 (8) |
O2—O5x | 2.21 (8) | O6—O2xv | 4.24 (8) |
O2—La1xx | 2.62 (7) | O6—O1xviii | 4.31 (6) |
O2—O7 | 2.94 (8) | O6—O3ix | 4.60 (5) |
O2—La1xxx | 2.47 (7) | O6—O2xxi | 4.74 (8) |
O2—O3xxvi | 2.88 (7) | O7—Ga4xx | 1.91 (4) |
O2—O4xxvii | 2.32 (7) | O7—Tax | 1.96 (4) |
O2—O6x | 2.89 (7) | O7—Ga1x | 1.96 (4) |
O2—O1xxvii | 2.77 (7) | O7—O3ix | 3.91 (5) |
O2—O4xviii | 2.72 (7) | O7—O1vii | 4.21 (7) |
O2—O6xxix | 2.90 (8) | O7—O2ix | 4.42 (7) |
O2—O1xxvi | 3.08 (8) | O7—O3viii | 4.49 (5) |
O2—Tax | 3.41 (7) | O7—O2vii | 4.56 (8) |
O2—Ga1x | 3.41 (7) |
Symmetry codes: (i) x, y−1/2, z+1/2; (ii) −x, y, −z+1; (iii) −x+1, y, −z+1; (iv) −x, y−1, −z+1; (v) x−1, y−1/2, z+1/2; (vi) x, y, z+1; (vii) −x, y, −z; (viii) x−1, y, z; (ix) −x+1, y, −z; (x) x, y+1, z; (xi) −x, y−1, −z; (xii) x, y−1, z; (xiii) x, y, z−1; (xiv) x−1, y−1/2, z−1/2; (xv) −x+1, y−1/2, −z+1/2; (xvi) −x, y−1/2, −z+1/2; (xvii) x, y−1/2, z−1/2; (xviii) x+1, y, z; (xix) x+1, y+1/2, z−1/2; (xx) x, y+1/2, z−1/2; (xxi) −x+1, y−1, −z; (xxii) −x+2, y, −z; (xxiii) x+1, y−1/2, z+1/2; (xxiv) x, y+1/2, z+1/2; (xxv) x+1, y+1/2, z+1/2; (xxvi) −x+1, y+1/2, −z+1/2; (xxvii) −x, y+1/2, −z+1/2; (xxviii) x−1, y+1/2, z−1/2; (xxix) x−1, y+1, z; (xxx) −x, y+1, −z+1; (xxxi) x−1, y−1, z; (xxxii) −x−1, y, −z+1; (xxxiii) x−1, y+1/2, z+1/2; (xxxiv) −x+2, y+1/2, −z+1/2; (xxxv) −x+1, y+1, −z+1; (xxxvi) x+1, y+1, z; (xxxvii) −x+1, y+1, −z; (xxxviii) −x, y+1, −z; (xxxix) −x+2, y+1, −z; (xl) −x−1, y+1/2, −z+1/2; (xli) x+1, y, z−1; (xlii) x+1, y−1, z; (xliii) x+1, y−1/2, z−1/2; (xliv) −x+2, y, −z+1; (xlv) −x+2, y−1/2, −z+1/2. |
Ga5.54La3O14Ta0.46 | V = 273.9 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.944 Å | Dx = 6.731 Mg m−3 |
b = 7.944 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.012 Å | µ = 15.56 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 22.9°, θmin = 4.0° |
450 measured reflections | h = −10→10 |
450 independent reflections | k = −7→7 |
450 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.051 | (Δ/σ)max < 0.001 |
wR(F2) = 0.161 | Δρmax = 2.11 e Å−3 |
S = 1.35 | Δρmin = −1.83 e Å−3 |
450 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
30 parameters | Extinction coefficient: 0.019 (8) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.15 (15) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 273.9 Å3 |
?, ? | Z = 1 |
a = 7.944 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.944 Å | µ = 15.56 mm−1 |
c = 5.012 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
450 measured reflections | 450 reflections with I > 2σ(I) |
450 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.051 | 0 restraints |
wR(F2) = 0.161 | Δρmax = 2.11 e Å−3 |
S = 1.35 | Δρmin = −1.83 e Å−3 |
450 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
30 parameters | Absolute structure parameter: 0.15 (15) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4364 (2) | 0.0000 | 0.0000 | 0.0211 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0266 (7) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0266 (7) | 0.50 |
Ga2 | 0.6667 | 0.3333 | −0.5191 (6) | 0.0184 (7) | |
Ga3 | 0.0000 | −0.2335 (4) | −0.5000 | 0.0197 (6) | |
O1 | 0.6667 | 0.3333 | −0.158 (4) | 0.020 (4)* | |
O2 | 0.172 (2) | −0.274 (3) | −0.289 (4) | 0.020* | 0.70 (3) |
O21 | 0.517 (6) | −0.106 (6) | −0.376 (9) | 0.020* | 0.30 (3) |
O3 | 0.226 (3) | 0.078 (3) | −0.239 (3) | 0.045 (4)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0281 (7) | 0.0129 (6) | 0.0171 (9) | 0.0065 (3) | 0.0013 (3) | 0.0025 (5) |
Ga1 | 0.0341 (10) | 0.0341 (10) | 0.0115 (12) | 0.0170 (5) | 0.000 | 0.000 |
Ta | 0.0341 (10) | 0.0341 (10) | 0.0115 (12) | 0.0170 (5) | 0.000 | 0.000 |
Ga2 | 0.0167 (9) | 0.0167 (9) | 0.0217 (17) | 0.0084 (4) | 0.000 | 0.000 |
Ga3 | 0.0207 (13) | 0.0201 (9) | 0.0184 (13) | 0.0104 (6) | 0.0080 (9) | 0.0040 (5) |
La—O3i | 2.374 (18) | Ta—Ga3x | 3.1180 (17) |
La—O3 | 2.374 (18) | Ga2—O21xiii | 1.74 (4) |
La—O21 | 2.28 (4) | Ga2—O21xiv | 1.74 (4) |
La—O21i | 2.28 (4) | Ga2—O21xv | 1.74 (4) |
La—O2ii | 2.473 (18) | Ga2—O1 | 1.81 (2) |
La—O2iii | 2.473 (18) | Ga2—O2xiv | 1.839 (17) |
La—O1 | 2.478 (7) | Ga2—O2xiii | 1.839 (17) |
La—O1iv | 2.478 (7) | Ga2—O2xv | 1.839 (17) |
La—O2 | 2.582 (18) | Ga2—Laxvi | 3.365 (2) |
La—O2i | 2.582 (17) | Ga2—Laxiv | 3.365 (2) |
La—Ga2v | 3.365 (2) | Ga2—Laxvii | 3.365 (2) |
La—Ga2vi | 3.365 (2) | Ga2—Laiii | 3.505 (2) |
Ga1—O3vii | 1.982 (17) | Ga3—O21v | 1.83 (4) |
Ga1—O3i | 1.982 (17) | Ga3—O21xviii | 1.83 (4) |
Ga1—O3viii | 1.982 (17) | Ga3—O3xiii | 1.783 (17) |
Ga1—O3 | 1.982 (17) | Ga3—O3vii | 1.783 (17) |
Ga1—O3ix | 1.982 (17) | Ga3—O2xix | 1.881 (17) |
Ga1—O3x | 1.982 (17) | Ga3—O2 | 1.881 (17) |
Ga1—Lavii | 3.4666 (17) | Ga3—Taxvi | 3.1180 (17) |
Ga1—Lax | 3.4666 (17) | Ga3—Lav | 3.627 (2) |
Ta—O3vii | 1.982 (17) | Ga3—Laiv | 3.627 (2) |
Ta—O3i | 1.982 (17) | O1—Laiii | 2.478 (7) |
Ta—O3viii | 1.982 (17) | O1—Laxx | 2.478 (7) |
Ta—O3 | 1.982 (17) | O2—O21xviii | 0.84 (4) |
Ta—O3ix | 1.982 (17) | O2—Ga2v | 1.839 (17) |
Ta—O3x | 1.982 (17) | O2—Laiv | 2.473 (18) |
Ta—Ga3 | 3.1180 (17) | O21—O2ii | 0.84 (4) |
Ta—Ga3vi | 3.1180 (17) | O21—O21xiii | 1.91 (8) |
Ta—Ga3xi | 3.1180 (17) | O21—Ga2v | 1.74 (4) |
Ta—Ga3ix | 3.1180 (17) | O21—Ga3xiv | 1.83 (4) |
Ta—Ga3xii | 3.1180 (17) | O3—Ga3ix | 1.783 (17) |
O3i—La—O3 | 67.0 (8) | Ga3ix—Ta—Ga3xii | 106.97 (8) |
O3i—La—O21 | 137.1 (11) | O3vii—Ta—Ga3x | 113.6 (5) |
O3—La—O21 | 92.5 (11) | O3i—Ta—Ga3x | 87.8 (5) |
O3i—La—O21i | 92.5 (11) | O3viii—Ta—Ga3x | 32.1 (5) |
O3—La—O21i | 137.1 (11) | O3—Ta—Ga3x | 158.7 (5) |
O21—La—O21i | 125 (2) | O3ix—Ta—Ga3x | 97.1 (5) |
O3i—La—O2ii | 137.1 (6) | O3x—Ta—Ga3x | 55.3 (5) |
O3—La—O2ii | 110.9 (6) | Ga3—Ta—Ga3x | 145.39 (3) |
O21—La—O2ii | 19.9 (11) | Ga3vi—Ta—Ga3x | 62.03 (7) |
O21i—La—O2ii | 109.4 (11) | Ga3xi—Ta—Ga3x | 106.97 (8) |
O3i—La—O2iii | 110.9 (6) | Ga3ix—Ta—Ga3x | 145.38 (3) |
O3—La—O2iii | 137.1 (6) | Ga3xii—Ta—Ga3x | 62.03 (7) |
O21—La—O2iii | 109.4 (11) | O21xiii—Ga2—O21xiv | 111.4 (13) |
O21i—La—O2iii | 19.9 (11) | O21xiii—Ga2—O21xv | 111.4 (13) |
O2ii—La—O2iii | 98.4 (8) | O21xiv—Ga2—O21xv | 111.4 (13) |
O3i—La—O1 | 122.6 (5) | O21xiii—Ga2—O1 | 107.5 (14) |
O3—La—O1 | 78.5 (5) | O21xiv—Ga2—O1 | 107.5 (14) |
O21—La—O1 | 86.3 (11) | O21xv—Ga2—O1 | 107.5 (14) |
O21i—La—O1 | 82.8 (11) | O21xiii—Ga2—O2xiv | 27.0 (15) |
O2ii—La—O1 | 97.1 (5) | O21xiv—Ga2—O2xiv | 84.6 (15) |
O2iii—La—O1 | 67.0 (5) | O21xv—Ga2—O2xiv | 120.8 (15) |
O3i—La—O1iv | 78.5 (5) | O1—Ga2—O2xiv | 121.5 (6) |
O3—La—O1iv | 122.6 (5) | O21xiii—Ga2—O2xiii | 84.6 (15) |
O21—La—O1iv | 82.8 (11) | O21xiv—Ga2—O2xiii | 120.8 (15) |
O21i—La—O1iv | 86.3 (11) | O21xv—Ga2—O2xiii | 27.0 (15) |
O2ii—La—O1iv | 67.0 (5) | O1—Ga2—O2xiii | 121.5 (6) |
O2iii—La—O1iv | 97.1 (5) | O2xiv—Ga2—O2xiii | 95.1 (8) |
O1—La—O1iv | 156.47 (10) | O21xiii—Ga2—O2xv | 120.8 (15) |
O3i—La—O2 | 78.1 (6) | O21xiv—Ga2—O2xv | 27.0 (15) |
O3—La—O2 | 63.6 (6) | O21xv—Ga2—O2xv | 84.6 (15) |
O21—La—O2 | 59.1 (10) | O1—Ga2—O2xv | 121.5 (6) |
O21i—La—O2 | 151.3 (11) | O2xiv—Ga2—O2xv | 95.1 (8) |
O2ii—La—O2 | 64.9 (7) | O2xiii—Ga2—O2xv | 95.1 (8) |
O2iii—La—O2 | 159.0 (2) | O21xiii—Ga2—Laxvi | 38.7 (14) |
O1—La—O2 | 125.2 (6) | O21xiv—Ga2—Laxvi | 111.8 (14) |
O1iv—La—O2 | 65.4 (5) | O21xv—Ga2—Laxvi | 76.2 (14) |
O3i—La—O2i | 63.6 (6) | O1—Ga2—Laxvi | 135.75 (4) |
O3—La—O2i | 78.1 (6) | O2xiv—Ga2—Laxvi | 46.0 (6) |
O21—La—O2i | 151.3 (11) | O2xiii—Ga2—Laxvi | 49.5 (5) |
O21i—La—O2i | 59.1 (10) | O2xv—Ga2—Laxvi | 102.7 (6) |
O2ii—La—O2i | 159.0 (2) | O21xiii—Ga2—Laxiv | 76.2 (14) |
O2iii—La—O2i | 64.9 (7) | O21xiv—Ga2—Laxiv | 38.7 (14) |
O1—La—O2i | 65.4 (5) | O21xv—Ga2—Laxiv | 111.8 (14) |
O1iv—La—O2i | 125.2 (6) | O1—Ga2—Laxiv | 135.75 (4) |
O2—La—O2i | 134.0 (7) | O2xiv—Ga2—Laxiv | 49.5 (5) |
O3i—La—Ga2v | 109.5 (4) | O2xiii—Ga2—Laxiv | 102.7 (6) |
O3—La—Ga2v | 85.3 (4) | O2xv—Ga2—Laxiv | 46.0 (6) |
O21—La—Ga2v | 28.5 (10) | Laxvi—Ga2—Laxiv | 74.36 (6) |
O21i—La—Ga2v | 137.6 (10) | O21xiii—Ga2—Laxvii | 111.8 (14) |
O2ii—La—Ga2v | 32.4 (4) | O21xiv—Ga2—Laxvii | 76.2 (14) |
O2iii—La—Ga2v | 130.4 (4) | O21xv—Ga2—Laxvii | 38.7 (14) |
O1—La—Ga2v | 111.8 (4) | O1—Ga2—Laxvii | 135.75 (4) |
O1iv—La—Ga2v | 64.4 (5) | O2xiv—Ga2—Laxvii | 102.7 (6) |
O2—La—Ga2v | 32.8 (4) | O2xiii—Ga2—Laxvii | 46.0 (6) |
O2i—La—Ga2v | 163.3 (4) | O2xv—Ga2—Laxvii | 49.5 (5) |
O3i—La—Ga2vi | 85.2 (4) | Laxvi—Ga2—Laxvii | 74.36 (6) |
O3—La—Ga2vi | 109.5 (4) | Laxiv—Ga2—Laxvii | 74.36 (6) |
O21—La—Ga2vi | 137.6 (10) | O21xiii—Ga2—Laiii | 101.6 (14) |
O21i—La—Ga2vi | 28.5 (10) | O21xiv—Ga2—Laiii | 71.4 (14) |
O2ii—La—Ga2vi | 130.4 (4) | O21xv—Ga2—Laiii | 142.0 (14) |
O2iii—La—Ga2vi | 32.4 (4) | O1—Ga2—Laiii | 42.07 (3) |
O1—La—Ga2vi | 64.4 (5) | O2xiv—Ga2—Laiii | 97.2 (6) |
O1iv—La—Ga2vi | 111.8 (4) | O2xiii—Ga2—Laiii | 163.5 (6) |
O2—La—Ga2vi | 163.3 (4) | O2xv—Ga2—Laiii | 94.7 (5) |
O2i—La—Ga2vi | 32.8 (4) | Laxvi—Ga2—Laiii | 139.953 (5) |
Ga2v—La—Ga2vi | 162.73 (6) | Laxiv—Ga2—Laiii | 93.682 (9) |
O3vii—Ga1—O3i | 105.1 (10) | Laxvii—Ga2—Laiii | 139.952 (5) |
O3vii—Ga1—O3viii | 82.8 (10) | O21xiii—Ga2—La | 71.4 (14) |
O3i—Ga1—O3viii | 87.3 (7) | O21xiv—Ga2—La | 142.0 (14) |
O3vii—Ga1—O3 | 87.3 (7) | O21xv—Ga2—La | 101.6 (14) |
O3i—Ga1—O3 | 82.8 (10) | O1—Ga2—La | 42.07 (3) |
O3viii—Ga1—O3 | 163.7 (11) | O2xiv—Ga2—La | 94.7 (5) |
O3vii—Ga1—O3ix | 87.3 (7) | O2xiii—Ga2—La | 97.1 (6) |
O3i—Ga1—O3ix | 163.7 (11) | O2xv—Ga2—La | 163.5 (6) |
O3viii—Ga1—O3ix | 105.1 (10) | Laxvi—Ga2—La | 93.682 (9) |
O3—Ga1—O3ix | 87.3 (7) | Laxiv—Ga2—La | 139.953 (5) |
O3vii—Ga1—O3x | 163.7 (11) | Laxvii—Ga2—La | 139.952 (5) |
O3i—Ga1—O3x | 87.3 (7) | Laiii—Ga2—La | 70.94 (5) |
O3viii—Ga1—O3x | 87.3 (7) | O21v—Ga3—O21xviii | 63 (3) |
O3—Ga1—O3x | 105.1 (10) | O21v—Ga3—O3xiii | 106.8 (14) |
O3ix—Ga1—O3x | 82.8 (10) | O21xviii—Ga3—O3xiii | 109.4 (15) |
O3vii—Ga1—La | 98.2 (5) | O21v—Ga3—O3vii | 109.4 (15) |
O3i—Ga1—La | 41.4 (5) | O21xviii—Ga3—O3vii | 106.8 (14) |
O3viii—Ga1—La | 127.5 (5) | O3xiii—Ga3—O3vii | 137.2 (11) |
O3—Ga1—La | 41.4 (5) | O21v—Ga3—O2xix | 26.2 (14) |
O3ix—Ga1—La | 127.5 (5) | O21xviii—Ga3—O2xix | 89.2 (15) |
O3x—Ga1—La | 98.2 (5) | O3xiii—Ga3—O2xix | 98.2 (8) |
O3vii—Ga1—Lavii | 41.4 (5) | O3vii—Ga3—O2xix | 104.3 (8) |
O3i—Ga1—Lavii | 98.2 (5) | O21v—Ga3—O2 | 89.2 (15) |
O3viii—Ga1—Lavii | 41.4 (5) | O21xviii—Ga3—O2 | 26.2 (14) |
O3—Ga1—Lavii | 127.5 (5) | O3xiii—Ga3—O2 | 104.3 (8) |
O3ix—Ga1—Lavii | 98.2 (5) | O3vii—Ga3—O2 | 98.2 (8) |
O3x—Ga1—Lavii | 127.5 (5) | O2xix—Ga3—O2 | 115.3 (11) |
La—Ga1—Lavii | 120.0 | O21v—Ga3—Ta | 141.2 (13) |
O3vii—Ga1—Lax | 127.5 (5) | O21xviii—Ga3—Ta | 103.6 (13) |
O3i—Ga1—Lax | 127.5 (5) | O3xiii—Ga3—Ta | 111.9 (6) |
O3viii—Ga1—Lax | 98.2 (5) | O3vii—Ga3—Ta | 36.2 (6) |
O3—Ga1—Lax | 98.2 (5) | O2xix—Ga3—Ta | 140.4 (6) |
O3ix—Ga1—Lax | 41.4 (5) | O2—Ga3—Ta | 82.3 (5) |
O3x—Ga1—Lax | 41.4 (5) | O21v—Ga3—Taxvi | 103.6 (13) |
La—Ga1—Lax | 120.0 | O21xviii—Ga3—Taxvi | 141.2 (13) |
Lavii—Ga1—Lax | 120.0 | O3xiii—Ga3—Taxvi | 36.2 (6) |
O3vii—Ta—O3i | 105.1 (10) | O3vii—Ga3—Taxvi | 111.9 (5) |
O3vii—Ta—O3viii | 82.8 (10) | O2xix—Ga3—Taxvi | 82.3 (5) |
O3i—Ta—O3viii | 87.3 (7) | O2—Ga3—Taxvi | 140.4 (6) |
O3vii—Ta—O3 | 87.3 (7) | Ta—Ga3—Taxvi | 106.98 (8) |
O3i—Ta—O3 | 82.8 (10) | O21v—Ga3—Lav | 31.7 (13) |
O3viii—Ta—O3 | 163.7 (11) | O21xviii—Ga3—Lav | 67.5 (13) |
O3vii—Ta—O3ix | 87.3 (7) | O3xiii—Ga3—Lav | 75.9 (6) |
O3i—Ta—O3ix | 163.7 (11) | O3vii—Ga3—Lav | 140.4 (6) |
O3viii—Ta—O3ix | 105.1 (10) | O2xix—Ga3—Lav | 39.2 (6) |
O3—Ta—O3ix | 87.3 (7) | O2—Ga3—Lav | 90.1 (6) |
O3vii—Ta—O3x | 163.7 (11) | Ta—Ga3—Lav | 170.22 (8) |
O3i—Ta—O3x | 87.3 (7) | Taxvi—Ga3—Lav | 82.81 (2) |
O3viii—Ta—O3x | 87.3 (7) | O21v—Ga3—Laiv | 67.5 (13) |
O3—Ta—O3x | 105.1 (10) | O21xviii—Ga3—Laiv | 31.7 (13) |
O3ix—Ta—O3x | 82.8 (10) | O3xiii—Ga3—Laiv | 140.4 (6) |
O3vii—Ta—Ga3 | 32.1 (5) | O3vii—Ga3—Laiv | 75.9 (5) |
O3i—Ta—Ga3 | 97.1 (5) | O2xix—Ga3—Laiv | 90.1 (6) |
O3viii—Ta—Ga3 | 113.6 (5) | O2—Ga3—Laiv | 39.2 (6) |
O3—Ta—Ga3 | 55.3 (5) | Ta—Ga3—Laiv | 82.81 (2) |
O3ix—Ta—Ga3 | 87.8 (5) | Taxvi—Ga3—Laiv | 170.22 (8) |
O3x—Ta—Ga3 | 158.7 (5) | Lav—Ga3—Laiv | 87.41 (7) |
O3vii—Ta—Ga3vi | 97.1 (5) | Ga2—O1—Laiii | 108.6 (5) |
O3i—Ta—Ga3vi | 32.1 (5) | Ga2—O1—La | 108.6 (5) |
O3viii—Ta—Ga3vi | 55.3 (5) | Laiii—O1—La | 110.3 (4) |
O3—Ta—Ga3vi | 113.6 (5) | Ga2—O1—Laxx | 108.6 (5) |
O3ix—Ta—Ga3vi | 158.7 (5) | Laiii—O1—Laxx | 110.3 (4) |
O3x—Ta—Ga3vi | 87.8 (5) | La—O1—Laxx | 110.3 (4) |
Ga3—Ta—Ga3vi | 106.98 (8) | O21xviii—O2—Ga2v | 70 (3) |
O3vii—Ta—Ga3xi | 55.3 (5) | O21xviii—O2—Ga3 | 73 (3) |
O3i—Ta—Ga3xi | 158.7 (5) | Ga2v—O2—Ga3 | 114.1 (10) |
O3viii—Ta—Ga3xi | 97.1 (5) | O21xviii—O2—Laiv | 67 (3) |
O3—Ta—Ga3xi | 87.8 (5) | Ga2v—O2—Laiv | 101.6 (7) |
O3ix—Ta—Ga3xi | 32.1 (5) | Ga3—O2—Laiv | 112.1 (8) |
O3x—Ta—Ga3xi | 113.6 (5) | O21xviii—O2—La | 164 (3) |
Ga3—Ta—Ga3xi | 62.03 (7) | Ga2v—O2—La | 97.7 (7) |
Ga3vi—Ta—Ga3xi | 145.39 (3) | Ga3—O2—La | 121.7 (8) |
O3vii—Ta—Ga3ix | 87.8 (5) | Laiv—O2—La | 107.1 (7) |
O3i—Ta—Ga3ix | 113.6 (5) | O2ii—O21—O21xiii | 139 (3) |
O3viii—Ta—Ga3ix | 158.7 (5) | O2ii—O21—Ga2v | 83 (3) |
O3—Ta—Ga3ix | 32.1 (5) | O21xiii—O21—Ga2v | 119 (3) |
O3ix—Ta—Ga3ix | 55.3 (5) | O2ii—O21—Ga3xiv | 80 (3) |
O3x—Ta—Ga3ix | 97.1 (5) | O21xiii—O21—Ga3xiv | 58.5 (13) |
Ga3—Ta—Ga3ix | 62.03 (7) | Ga2v—O21—Ga3xiv | 122 (2) |
Ga3vi—Ta—Ga3ix | 145.39 (3) | O2ii—O21—La | 93 (3) |
Ga3xi—Ta—Ga3ix | 62.03 (7) | O21xiii—O21—La | 107 (3) |
O3vii—Ta—Ga3xii | 158.7 (5) | Ga2v—O21—La | 113 (2) |
O3i—Ta—Ga3xii | 55.3 (5) | Ga3xiv—O21—La | 123 (2) |
O3viii—Ta—Ga3xii | 87.8 (5) | Ga3ix—O3—Ta | 111.7 (10) |
O3—Ta—Ga3xii | 97.1 (5) | Ga3ix—O3—Ga1 | 111.7 (10) |
O3ix—Ta—Ga3xii | 113.6 (5) | Ta—O3—Ga1 | 0.0 |
O3x—Ta—Ga3xii | 32.1 (5) | Ga3ix—O3—La | 140.1 (9) |
Ga3—Ta—Ga3xii | 145.39 (3) | Ta—O3—La | 105.1 (7) |
Ga3vi—Ta—Ga3xii | 62.03 (7) | Ga1—O3—La | 105.1 (7) |
Ga3xi—Ta—Ga3xii | 145.38 (3) |
Symmetry codes: (i) x−y, −y, −z; (ii) −x+y+1, −x, z; (iii) y+1, x, −z; (iv) y, x−1, −z; (v) y, x−1, −z−1; (vi) x, y, z+1; (vii) −x+y, −x, z; (viii) −x, −x+y, −z; (ix) −y, x−y, z; (x) y, x, −z; (xi) y, x, −z−1; (xii) −y, x−y, z+1; (xiii) x−y, −y, −z−1; (xiv) y+1, x, −z−1; (xv) −x+1, −x+y+1, −z−1; (xvi) x, y, z−1; (xvii) −x+y+1, −x+1, z−1; (xviii) −y, x−y−1, z; (xix) −x, −x+y, −z−1; (xx) −x+y+1, −x+1, z. |
Ga5.50La3Nb0.50O14 | V = 268.2 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.864 Å | Dx = 6.630 Mg m−3 |
b = 7.864 Å | ? radiation, λ = 0.54920 Å |
c = 5.007 Å | µ = 15.05 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.076 |
Graphite monochromator | θmax = 36.2°, θmin = 3.1° |
532 measured reflections | h = −12→12 |
419 independent reflections | k = −10→10 |
414 reflections with I > 2σ(I) | l = −8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.070 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.184 | (Δ/σ)max < 0.001 |
S = 1.43 | Δρmax = 3.10 e Å−3 |
419 reflections | Δρmin = −2.12 e Å−3 |
38 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
0 restraints | Absolute structure parameter: 0.12 (18) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 268.2 Å3 |
?, ? | Z = 1 |
a = 7.864 Å | ? radiation, λ = 0.54920 Å |
b = 7.864 Å | µ = 15.05 mm−1 |
c = 5.007 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
532 measured reflections | 414 reflections with I > 2σ(I) |
419 independent reflections | Rint = 0.076 |
R[F2 > 2σ(F2)] = 0.070 | 0 restraints |
wR(F2) = 0.184 | Δρmax = 3.10 e Å−3 |
S = 1.43 | Δρmin = −2.12 e Å−3 |
419 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
38 parameters | Absolute structure parameter: 0.12 (18) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4361 (3) | 0.0000 | 0.0000 | 0.0250 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0274 (11) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.4875 (9) | 0.0244 (9) | |
Ga3 | 0.7661 (4) | 0.0000 | 0.5000 | 0.0236 (7) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0274 (11) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.160 (7) | 0.030 (6) | |
O2 | 0.445 (4) | 0.295 (7) | 0.319 (5) | 0.096 (16) | |
O3 | 0.221 (4) | 0.074 (5) | −0.234 (4) | 0.086 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0312 (8) | 0.0149 (7) | 0.0235 (9) | 0.0074 (3) | 0.0015 (4) | 0.0030 (8) |
Ga1 | 0.0351 (17) | 0.0351 (17) | 0.012 (3) | 0.0176 (9) | 0.000 | 0.000 |
Ga2 | 0.0266 (12) | 0.0266 (12) | 0.020 (2) | 0.0133 (6) | 0.000 | 0.000 |
Ga3 | 0.0217 (10) | 0.0315 (19) | 0.0210 (17) | 0.0158 (9) | −0.0037 (7) | −0.0074 (14) |
Nb | 0.0351 (17) | 0.0351 (17) | 0.012 (3) | 0.0176 (9) | 0.000 | 0.000 |
O1 | 0.025 (8) | 0.025 (8) | 0.038 (18) | 0.013 (4) | 0.000 | 0.000 |
O2 | 0.060 (16) | 0.21 (4) | 0.050 (17) | 0.09 (2) | 0.039 (15) | 0.08 (2) |
O3 | 0.08 (2) | 0.15 (3) | 0.067 (18) | 0.09 (2) | 0.042 (15) | 0.08 (2) |
La—O3 | 2.36 (2) | Ga3—O2iv | 1.73 (2) |
La—O3i | 2.36 (2) | Ga3—O2xiv | 1.73 (2) |
La—O1ii | 2.459 (12) | Ga3—O3iii | 1.80 (2) |
La—O1 | 2.459 (12) | Ga3—O3xv | 1.80 (2) |
La—O2iii | 2.43 (3) | Ga3—O3xi | 2.54 (4) |
La—O2iv | 2.43 (3) | Ga3—O3xvi | 2.54 (4) |
La—O2i | 2.79 (4) | Ga3—Nbxvii | 3.106 (2) |
La—O2 | 2.79 (4) | Ga3—Nbxviii | 3.106 (2) |
La—Ga2 | 3.371 (3) | Ga3—Laix | 3.606 (3) |
La—Ga2ii | 3.371 (3) | Nb—O3v | 1.93 (2) |
La—Ga1 | 3.430 (2) | Nb—O3vi | 1.93 (2) |
La—Nb | 3.430 (2) | Nb—O3 | 1.93 (2) |
Ga1—O3v | 1.93 (2) | Nb—O3vii | 1.93 (2) |
Ga1—O3vi | 1.93 (2) | Nb—O3i | 1.93 (2) |
Ga1—O3 | 1.93 (2) | Nb—O3viii | 1.93 (2) |
Ga1—O3vii | 1.93 (2) | Nb—Ga3xix | 3.106 (2) |
Ga1—O3i | 1.93 (2) | Nb—Ga3ii | 3.106 (2) |
Ga1—O3viii | 1.93 (2) | Nb—Ga3xx | 3.106 (2) |
Ga1—Lav | 3.430 (2) | Nb—Ga3x | 3.106 (2) |
Ga1—Lavii | 3.430 (2) | Nb—Ga3xxi | 3.106 (2) |
Ga2—O1ix | 1.77 (4) | Nb—Ga3xxii | 3.106 (2) |
Ga2—O2iv | 1.82 (2) | O1—Ga2xxiii | 1.77 (4) |
Ga2—O2x | 1.82 (2) | O1—Laxi | 2.459 (12) |
Ga2—O2 | 1.82 (2) | O1—Lax | 2.459 (12) |
Ga2—Laxi | 3.371 (3) | O2—Ga3x | 1.73 (2) |
Ga2—Lax | 3.371 (3) | O2—Lax | 2.43 (3) |
Ga2—Laxii | 3.463 (3) | O3—Ga3xx | 1.80 (2) |
Ga2—Laix | 3.463 (3) | O3—Ga3ii | 2.54 (4) |
Ga2—Laxiii | 3.463 (3) | ||
O3—La—O3i | 65.4 (10) | O2x—Ga2—Laxiii | 97.1 (9) |
O3—La—O1ii | 122.1 (9) | O2—Ga2—Laxiii | 88.6 (11) |
O3i—La—O1ii | 79.2 (8) | Laxi—Ga2—Laxiii | 140.187 (6) |
O3—La—O1 | 79.2 (8) | Lax—Ga2—Laxiii | 94.214 (11) |
O3i—La—O1 | 122.1 (9) | La—Ga2—Laxiii | 140.187 (5) |
O1ii—La—O1 | 156.42 (13) | Laxii—Ga2—Laxiii | 71.11 (8) |
O3—La—O2iii | 107.0 (11) | Laix—Ga2—Laxiii | 71.11 (8) |
O3i—La—O2iii | 139.8 (11) | O2iv—Ga3—O2xiv | 104 (3) |
O1ii—La—O2iii | 72.5 (9) | O2iv—Ga3—O3iii | 99.8 (13) |
O1—La—O2iii | 92.6 (8) | O2xiv—Ga3—O3iii | 107.2 (12) |
O3—La—O2iv | 139.8 (11) | O2iv—Ga3—O3xv | 107.2 (12) |
O3i—La—O2iv | 107.0 (12) | O2xiv—Ga3—O3xv | 99.8 (13) |
O1ii—La—O2iv | 92.6 (8) | O3iii—Ga3—O3xv | 136 (2) |
O1—La—O2iv | 72.5 (9) | O2iv—Ga3—O3xi | 75.9 (17) |
O2iii—La—O2iv | 102.3 (16) | O2xiv—Ga3—O3xi | 179.6 (16) |
O3—La—O2i | 62.7 (12) | O3iii—Ga3—O3xi | 73.0 (13) |
O3i—La—O2i | 78.4 (9) | O3xv—Ga3—O3xi | 80.2 (12) |
O1ii—La—O2i | 66.5 (9) | O2iv—Ga3—O3xvi | 179.6 (16) |
O1—La—O2i | 124.0 (10) | O2xiv—Ga3—O3xvi | 75.9 (17) |
O2iii—La—O2i | 64.4 (11) | O3iii—Ga3—O3xvi | 80.2 (12) |
O2iv—La—O2i | 157.4 (6) | O3xv—Ga3—O3xvi | 73.0 (13) |
O3—La—O2 | 78.4 (9) | O3xi—Ga3—O3xvi | 104.4 (11) |
O3i—La—O2 | 62.7 (12) | O2iv—Ga3—Nbxvii | 86.8 (12) |
O1ii—La—O2 | 124.0 (10) | O2xiv—Ga3—Nbxvii | 141.9 (8) |
O1—La—O2 | 66.5 (9) | O3iii—Ga3—Nbxvii | 34.8 (8) |
O2iii—La—O2 | 157.4 (6) | O3xv—Ga3—Nbxvii | 112.0 (12) |
O2iv—La—O2 | 64.4 (11) | O3xi—Ga3—Nbxvii | 38.3 (5) |
O2i—La—O2 | 133.9 (11) | O3xvi—Ga3—Nbxvii | 93.4 (5) |
O3—La—Ga2 | 109.9 (9) | O2iv—Ga3—Nbxviii | 141.9 (8) |
O3i—La—Ga2 | 84.9 (8) | O2xiv—Ga3—Nbxviii | 86.8 (12) |
O1ii—La—Ga2 | 110.8 (8) | O3iii—Ga3—Nbxviii | 112.0 (12) |
O1—La—Ga2 | 65.4 (8) | O3xv—Ga3—Nbxviii | 34.8 (8) |
O2iii—La—Ga2 | 131.6 (7) | O3xi—Ga3—Nbxviii | 93.4 (5) |
O2iv—La—Ga2 | 31.7 (6) | O3xvi—Ga3—Nbxviii | 38.3 (5) |
O2i—La—Ga2 | 163.3 (4) | Nbxvii—Ga3—Nbxviii | 107.40 (10) |
O2—La—Ga2 | 32.7 (5) | O2iv—Ga3—Laix | 85.4 (13) |
O3—La—Ga2ii | 84.9 (8) | O2xiv—Ga3—Laix | 36.1 (11) |
O3i—La—Ga2ii | 109.9 (9) | O3iii—Ga3—Laix | 141.9 (8) |
O1ii—La—Ga2ii | 65.4 (8) | O3xv—Ga3—Laix | 75.9 (12) |
O1—La—Ga2ii | 110.8 (8) | O3xi—Ga3—Laix | 143.6 (5) |
O2iii—La—Ga2ii | 31.7 (6) | O3xvi—Ga3—Laix | 94.4 (5) |
O2iv—La—Ga2ii | 131.6 (7) | Nbxvii—Ga3—Laix | 170.27 (10) |
O2i—La—Ga2ii | 32.7 (5) | Nbxviii—Ga3—Laix | 82.33 (2) |
O2—La—Ga2ii | 163.3 (4) | O2iv—Ga3—La | 36.1 (11) |
Ga2—La—Ga2ii | 162.86 (7) | O2xiv—Ga3—La | 85.4 (13) |
O3—La—Ga1 | 32.7 (5) | O3iii—Ga3—La | 75.9 (12) |
O3i—La—Ga1 | 32.7 (5) | O3xv—Ga3—La | 141.9 (8) |
O1ii—La—Ga1 | 101.79 (7) | O3xi—Ga3—La | 94.4 (5) |
O1—La—Ga1 | 101.79 (7) | O3xvi—Ga3—La | 143.6 (5) |
O2iii—La—Ga1 | 128.9 (8) | Nbxvii—Ga3—La | 82.33 (2) |
O2iv—La—Ga1 | 128.9 (8) | Nbxviii—Ga3—La | 170.27 (10) |
O2i—La—Ga1 | 66.9 (5) | Laix—Ga3—La | 87.94 (9) |
O2—La—Ga1 | 66.9 (5) | O3v—Nb—O3vi | 86.9 (12) |
Ga2—La—Ga1 | 98.57 (3) | O3v—Nb—O3 | 86.9 (12) |
Ga2ii—La—Ga1 | 98.57 (3) | O3vi—Nb—O3 | 86.9 (12) |
O3—La—Nb | 32.7 (5) | O3v—Nb—O3vii | 163.1 (19) |
O3i—La—Nb | 32.7 (5) | O3vi—Nb—O3vii | 83.0 (13) |
O1ii—La—Nb | 101.79 (7) | O3—Nb—O3vii | 106 (2) |
O1—La—Nb | 101.79 (7) | O3v—Nb—O3i | 106 (2) |
O2iii—La—Nb | 128.9 (8) | O3vi—Nb—O3i | 163.1 (19) |
O2iv—La—Nb | 128.9 (8) | O3—Nb—O3i | 83.0 (13) |
O2i—La—Nb | 66.9 (5) | O3vii—Nb—O3i | 86.9 (12) |
O2—La—Nb | 66.9 (5) | O3v—Nb—O3viii | 83.0 (13) |
Ga2—La—Nb | 98.57 (3) | O3vi—Nb—O3viii | 106 (2) |
Ga2ii—La—Nb | 98.57 (3) | O3—Nb—O3viii | 163.1 (19) |
Ga1—La—Nb | 0.0 | O3vii—Nb—O3viii | 86.9 (12) |
O3v—Ga1—O3vi | 86.9 (12) | O3i—Nb—O3viii | 86.9 (12) |
O3v—Ga1—O3 | 86.9 (12) | O3v—Nb—Ga3xix | 54.8 (11) |
O3vi—Ga1—O3 | 86.9 (12) | O3vi—Nb—Ga3xix | 32.2 (7) |
O3v—Ga1—O3vii | 163.1 (19) | O3—Nb—Ga3xix | 87.3 (7) |
O3vi—Ga1—O3vii | 83.0 (13) | O3vii—Nb—Ga3xix | 113.8 (6) |
O3—Ga1—O3vii | 106 (2) | O3i—Nb—Ga3xix | 159.0 (11) |
O3v—Ga1—O3i | 106 (2) | O3viii—Nb—Ga3xix | 97.7 (10) |
O3vi—Ga1—O3i | 163.1 (19) | O3v—Nb—Ga3ii | 32.2 (7) |
O3—Ga1—O3i | 83.0 (13) | O3vi—Nb—Ga3ii | 87.3 (7) |
O3vii—Ga1—O3i | 86.9 (12) | O3—Nb—Ga3ii | 54.8 (11) |
O3v—Ga1—O3viii | 83.0 (13) | O3vii—Nb—Ga3ii | 159.0 (11) |
O3vi—Ga1—O3viii | 106 (2) | O3i—Nb—Ga3ii | 97.7 (10) |
O3—Ga1—O3viii | 163.1 (19) | O3viii—Nb—Ga3ii | 113.8 (6) |
O3vii—Ga1—O3viii | 86.9 (12) | Ga3xix—Nb—Ga3ii | 61.69 (8) |
O3i—Ga1—O3viii | 86.9 (12) | O3v—Nb—Ga3xx | 87.3 (7) |
O3v—Ga1—La | 98.4 (9) | O3vi—Nb—Ga3xx | 54.8 (11) |
O3vi—Ga1—La | 127.0 (11) | O3—Nb—Ga3xx | 32.2 (7) |
O3—Ga1—La | 41.5 (6) | O3vii—Nb—Ga3xx | 97.7 (10) |
O3vii—Ga1—La | 98.4 (9) | O3i—Nb—Ga3xx | 113.8 (6) |
O3i—Ga1—La | 41.5 (6) | O3viii—Nb—Ga3xx | 159.0 (11) |
O3viii—Ga1—La | 127.0 (11) | Ga3xix—Nb—Ga3xx | 61.69 (8) |
O3v—Ga1—Lav | 41.5 (6) | Ga3ii—Nb—Ga3xx | 61.69 (8) |
O3vi—Ga1—Lav | 98.4 (9) | O3v—Nb—Ga3x | 159.0 (11) |
O3—Ga1—Lav | 127.0 (11) | O3vi—Nb—Ga3x | 113.8 (6) |
O3vii—Ga1—Lav | 127.0 (11) | O3—Nb—Ga3x | 97.7 (10) |
O3i—Ga1—Lav | 98.4 (9) | O3vii—Nb—Ga3x | 32.1 (7) |
O3viii—Ga1—Lav | 41.5 (6) | O3i—Nb—Ga3x | 54.8 (11) |
La—Ga1—Lav | 120.0 | O3viii—Nb—Ga3x | 87.3 (7) |
O3v—Ga1—Lavii | 127.0 (11) | Ga3xix—Nb—Ga3x | 145.56 (4) |
O3vi—Ga1—Lavii | 41.5 (6) | Ga3ii—Nb—Ga3x | 145.56 (4) |
O3—Ga1—Lavii | 98.4 (9) | Ga3xx—Nb—Ga3x | 107.40 (10) |
O3vii—Ga1—Lavii | 41.5 (6) | O3v—Nb—Ga3xxi | 97.7 (10) |
O3i—Ga1—Lavii | 127.0 (11) | O3vi—Nb—Ga3xxi | 159.0 (11) |
O3viii—Ga1—Lavii | 98.4 (9) | O3—Nb—Ga3xxi | 113.8 (6) |
La—Ga1—Lavii | 120.0 | O3vii—Nb—Ga3xxi | 87.3 (7) |
Lav—Ga1—Lavii | 120.0 | O3i—Nb—Ga3xxi | 32.1 (7) |
O1ix—Ga2—O2iv | 117.6 (7) | O3viii—Nb—Ga3xxi | 54.8 (11) |
O1ix—Ga2—O2x | 117.6 (8) | Ga3xix—Nb—Ga3xxi | 145.56 (4) |
O2iv—Ga2—O2x | 100.2 (9) | Ga3ii—Nb—Ga3xxi | 107.40 (10) |
O1ix—Ga2—O2 | 117.6 (7) | Ga3xx—Nb—Ga3xxi | 145.56 (4) |
O2iv—Ga2—O2 | 100.2 (9) | Ga3x—Nb—Ga3xxi | 61.69 (8) |
O2x—Ga2—O2 | 100.2 (9) | O3v—Nb—Ga3xxii | 113.8 (6) |
O1ix—Ga2—Laxi | 136.39 (5) | O3vi—Nb—Ga3xxii | 97.7 (10) |
O2iv—Ga2—Laxi | 55.8 (13) | O3—Nb—Ga3xxii | 159.0 (11) |
O2x—Ga2—Laxi | 44.4 (11) | O3vii—Nb—Ga3xxii | 54.8 (11) |
O2—Ga2—Laxi | 105.6 (7) | O3i—Nb—Ga3xxii | 87.3 (7) |
O1ix—Ga2—Lax | 136.40 (5) | O3viii—Nb—Ga3xxii | 32.1 (7) |
O2iv—Ga2—Lax | 105.6 (7) | Ga3xix—Nb—Ga3xxii | 107.40 (10) |
O2x—Ga2—Lax | 55.8 (13) | Ga3ii—Nb—Ga3xxii | 145.56 (4) |
O2—Ga2—Lax | 44.4 (11) | Ga3xx—Nb—Ga3xxii | 145.56 (4) |
Laxi—Ga2—Lax | 73.35 (8) | Ga3x—Nb—Ga3xxii | 61.69 (8) |
O1ix—Ga2—La | 136.39 (5) | Ga3xxi—Nb—Ga3xxii | 61.69 (8) |
O2iv—Ga2—La | 44.4 (11) | Ga2xxiii—O1—Laxi | 109.0 (8) |
O2x—Ga2—La | 105.6 (7) | Ga2xxiii—O1—La | 109.0 (8) |
O2—Ga2—La | 55.8 (13) | Laxi—O1—La | 110.0 (8) |
Laxi—Ga2—La | 73.35 (8) | Ga2xxiii—O1—Lax | 109.0 (8) |
Lax—Ga2—La | 73.35 (8) | Laxi—O1—Lax | 110.0 (8) |
O1ix—Ga2—Laxii | 42.18 (5) | La—O1—Lax | 110.0 (8) |
O2iv—Ga2—Laxii | 97.1 (9) | Ga3x—O2—Ga2 | 120.4 (13) |
O2x—Ga2—Laxii | 88.6 (11) | Ga3x—O2—Lax | 119.0 (15) |
O2—Ga2—Laxii | 158.8 (9) | Ga2—O2—Lax | 103.9 (15) |
Laxi—Ga2—Laxii | 94.214 (11) | Ga3x—O2—La | 116 (2) |
Lax—Ga2—Laxii | 140.187 (5) | Ga2—O2—La | 91.4 (13) |
La—Ga2—Laxii | 140.188 (5) | Lax—O2—La | 100.7 (9) |
O1ix—Ga2—Laix | 42.18 (5) | Ga3xx—O3—Nb | 113.1 (13) |
O2iv—Ga2—Laix | 88.6 (11) | Ga3xx—O3—Ga1 | 113.1 (13) |
O2x—Ga2—Laix | 158.8 (9) | Nb—O3—Ga1 | 0.0 |
O2—Ga2—Laix | 97.1 (9) | Ga3xx—O3—La | 138.0 (14) |
Laxi—Ga2—Laix | 140.187 (5) | Nb—O3—La | 105.8 (8) |
Lax—Ga2—Laix | 140.187 (6) | Ga1—O3—La | 105.8 (8) |
La—Ga2—Laix | 94.214 (11) | Ga3xx—O3—Ga3ii | 92.9 (12) |
Laxii—Ga2—Laix | 71.11 (8) | Nb—O3—Ga3ii | 87.0 (12) |
O1ix—Ga2—Laxiii | 42.18 (5) | Ga1—O3—Ga3ii | 87.0 (12) |
O2iv—Ga2—Laxiii | 158.8 (9) | La—O3—Ga3ii | 104.8 (12) |
Symmetry codes: (i) x−y, −y, −z; (ii) y, x−1, −z; (iii) −x+1, −x+y, −z; (iv) −y+1, x−y, z; (v) −x+y, −x, z; (vi) −y, x−y, z; (vii) y, x, −z; (viii) −x, −x+y, −z; (ix) x, y, z+1; (x) −x+y+1, −x+1, z; (xi) y+1, x, −z; (xii) y+1, x, −z+1; (xiii) −x+y+1, −x+1, z+1; (xiv) −x+1, −x+y, −z+1; (xv) −y+1, x−y, z+1; (xvi) −x+y+1, −x, z+1; (xvii) x+1, y, z; (xviii) x+1, y, z+1; (xix) x−1, y, z−1; (xx) −x+y+1, −x+1, z−1; (xxi) y, x−1, −z+1; (xxii) x−1, y, z; (xxiii) x, y, z−1. |
Ga5.50La3Nb0.50O14 | V = 268.2 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.864 Å | Dx = 6.630 Mg m−3 |
b = 7.864 Å | ? radiation, λ = 0.54920 Å |
c = 5.007 Å | µ = 15.05 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.076 |
Graphite monochromator | θmax = 36.2°, θmin = 3.1° |
532 measured reflections | h = −12→12 |
419 independent reflections | k = −10→10 |
414 reflections with I > 2σ(I) | l = −8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.070 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.182 | (Δ/σ)max < 0.001 |
S = 1.41 | Δρmax = 2.89 e Å−3 |
419 reflections | Δρmin = −2.19 e Å−3 |
32 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
0 restraints | Absolute structure parameter: 0.13 (17) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 268.2 Å3 |
?, ? | Z = 1 |
a = 7.864 Å | ? radiation, λ = 0.54920 Å |
b = 7.864 Å | µ = 15.05 mm−1 |
c = 5.007 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
532 measured reflections | 414 reflections with I > 2σ(I) |
419 independent reflections | Rint = 0.076 |
R[F2 > 2σ(F2)] = 0.070 | 0 restraints |
wR(F2) = 0.182 | Δρmax = 2.89 e Å−3 |
S = 1.41 | Δρmin = −2.19 e Å−3 |
419 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
32 parameters | Absolute structure parameter: 0.13 (17) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4361 (3) | 0.0000 | 0.0000 | 0.0252 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0277 (11) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.4876 (8) | 0.0237 (9) | |
Ga3 | 0.7664 (4) | 0.0000 | 0.5000 | 0.0232 (7) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0277 (11) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.153 (6) | 0.027 (5)* | |
O2 | 0.468 (8) | 0.380 (9) | 0.371 (11) | 0.038 (14)* | 0.38 (6) |
O21 | 0.443 (3) | 0.277 (4) | 0.301 (5) | 0.022 (8)* | 0.62 (6) |
O3 | 0.225 (4) | 0.077 (4) | −0.234 (4) | 0.069 (8)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0313 (8) | 0.0152 (7) | 0.0237 (9) | 0.0076 (3) | 0.0016 (4) | 0.0033 (8) |
Ga1 | 0.0347 (17) | 0.0347 (17) | 0.014 (3) | 0.0174 (8) | 0.000 | 0.000 |
Ga2 | 0.0260 (12) | 0.0260 (12) | 0.019 (2) | 0.0130 (6) | 0.000 | 0.000 |
Ga3 | 0.0222 (10) | 0.0304 (18) | 0.0199 (16) | 0.0152 (9) | −0.0043 (6) | −0.0086 (13) |
Nb | 0.0347 (17) | 0.0347 (17) | 0.014 (3) | 0.0174 (8) | 0.000 | 0.000 |
La—O2i | 2.24 (5) | O2—Ga3xx | 4.82 (5) |
La—O2ii | 2.24 (5) | O2—O2xxxvii | 4.45 (6) |
La—O3iii | 2.35 (3) | O2—O2xliii | 4.45 (6) |
La—O3 | 2.35 (3) | O2—O21xxv | 4.70 (6) |
La—O1 | 2.449 (10) | O2—O3xi | 5.16 (7) |
La—O1iv | 2.449 (10) | O2—O2x | 5.0070 |
La—O21i | 2.47 (3) | O2—O2xxii | 5.0070 |
La—O21ii | 2.47 (3) | O2—O21xxxvii | 5.03 (6) |
La—O21 | 2.63 (3) | O2—Laxxvi | 5.08 (5) |
La—O21iii | 2.63 (3) | O2—O3xliv | 5.19 (6) |
La—O2iii | 3.42 (6) | O2—O3xxiv | 4.95 (7) |
La—O2 | 3.42 (6) | O2—Nbxxvii | 4.93 (6) |
Ga1—O3 | 1.95 (3) | O2—Ga1xxvii | 4.93 (6) |
Ga1—O3v | 1.95 (3) | O2—O21iii | 5.60 (8) |
Ga1—O3vi | 1.95 (3) | O2—O2i | 5.43 (7) |
Ga1—O3vii | 1.95 (3) | O2—O2xxv | 5.43 (7) |
Ga1—O3iii | 1.95 (3) | O2—O21xxii | 5.41 (6) |
Ga1—O3viii | 1.95 (3) | O2—O3xiii | 5.55 (6) |
Ga1—O21 | 3.40 (2) | O2—O21vi | 5.23 (6) |
Ga1—O21viii | 3.40 (2) | O2—O3ii | 5.65 (6) |
Ga1—O21iii | 3.40 (2) | O2—O21xliii | 4.69 (7) |
Ga1—O21vii | 3.40 (2) | O2—O3xxxviii | 5.09 (6) |
Ga1—O21v | 3.40 (2) | O2—O21i | 5.77 (6) |
Ga1—O21vi | 3.40 (2) | O2—O1xxxviii | 4.89 (6) |
Ga2—O2 | 1.87 (5) | O2—Ga2vii | 5.20 (5) |
Ga2—O2ix | 1.87 (6) | O2—O3xli | 5.37 (6) |
Ga2—O2ii | 1.87 (5) | O2—Laxxxviii | 5.03 (5) |
Ga2—O1x | 1.80 (3) | O2—O3i | 5.80 (7) |
Ga2—O21ii | 1.84 (2) | O2—O3v | 5.68 (6) |
Ga2—O21ix | 1.84 (2) | O2—O21v | 5.88 (6) |
Ga2—O21 | 1.84 (2) | O2—O21xii | 5.28 (6) |
Ga2—O1 | 3.21 (3) | O21—Ga3ix | 1.81 (2) |
Ga2—O3xi | 3.33 (3) | O21—O3iii | 2.61 (4) |
Ga2—O3xii | 3.33 (3) | O21—Laix | 2.47 (3) |
Ga2—O3x | 3.33 (3) | O21—O3vii | 2.72 (3) |
Ga2—Laxiii | 3.371 (3) | O21—O2ii | 2.52 (5) |
Ga3—O21ii | 1.81 (2) | O21—O2xxxviii | 2.43 (7) |
Ga3—O21xiv | 1.81 (2) | O21—O3x | 2.85 (3) |
Ga3—O3i | 1.79 (3) | O21—O21xxxviii | 3.01 (5) |
Ga3—O3xi | 1.79 (3) | O21—O2ix | 3.22 (6) |
Ga3—O2ii | 1.73 (5) | O21—O21ii | 2.74 (4) |
Ga3—O2xiv | 1.73 (5) | O21—O21ix | 2.74 (4) |
Ga3—O3xiii | 2.56 (3) | O21—O3 | 3.15 (4) |
Ga3—O3xv | 2.56 (3) | O21—O1x | 3.16 (4) |
Ga3—Nbxvi | 3.105 (2) | O21—O1vii | 3.65 (3) |
Ga3—Nbxvii | 3.105 (2) | O21—O21vii | 3.77 (5) |
Ga3—O1iv | 3.543 (16) | O21—Ga2xxxviii | 3.73 (3) |
Ga3—O1x | 3.543 (16) | O21—Ga3xxi | 3.91 (3) |
Nb—O3 | 1.95 (3) | O21—O2vii | 3.81 (5) |
Nb—O3v | 1.95 (3) | O21—Laxii | 4.01 (3) |
Nb—O3vi | 1.95 (3) | O21—O3xxv | 3.94 (4) |
Nb—O3vii | 1.95 (3) | O21—Lax | 4.11 (3) |
Nb—O3iii | 1.95 (3) | O21—O21xli | 4.27 (5) |
Nb—O3viii | 1.95 (3) | O21—O2xiv | 3.66 (6) |
Nb—Ga3iv | 3.105 (2) | O21—O3xl | 4.36 (4) |
Nb—Ga3xviii | 3.105 (2) | O21—Ga3xix | 4.28 (3) |
Nb—Ga3xix | 3.105 (2) | O21—Laxiii | 4.19 (2) |
Nb—Ga3ix | 3.105 (2) | O21—Lavii | 4.51 (2) |
Nb—Ga3xx | 3.105 (2) | O21—Ga3xxvi | 4.26 (3) |
Nb—Ga3xxi | 3.105 (2) | O21—O3vi | 4.56 (3) |
O1—Ga2xxii | 1.80 (3) | O21—O2xli | 4.77 (7) |
O1—Laxiii | 2.449 (10) | O21—O3xii | 4.30 (4) |
O1—Laix | 2.449 (10) | O21—Ga2xxii | 4.37 (3) |
O1—O21 | 2.77 (4) | O21—O3viii | 4.62 (4) |
O1—O21ii | 2.77 (4) | O21—O1iv | 4.49 (3) |
O1—O21ix | 2.77 (4) | O21—Nbx | 4.64 (3) |
O1—O2ix | 3.17 (6) | O21—Ga1x | 4.64 (3) |
O1—O2 | 3.17 (6) | O21—O21xiv | 4.48 (3) |
O1—O2ii | 3.17 (6) | O21—O21xxxix | 4.48 (3) |
O1—O2xxii | 2.97 (6) | O21—Ga2xxi | 4.56 (3) |
O1—O2xix | 2.97 (6) | O21—Ga3xx | 4.74 (2) |
O1—O2xxiii | 2.97 (6) | O21—O2xxxix | 4.96 (6) |
O1—O3ii | 3.05 (3) | O21—O3ix | 4.50 (4) |
O1—O3ix | 3.05 (3) | O21—O21iii | 4.83 (6) |
O1—O3 | 3.05 (3) | O21—O3xliv | 4.93 (4) |
O1—O21xxiii | 3.16 (4) | O21—O2xxii | 4.71 (6) |
O1—O21xxii | 3.16 (4) | O21—O2i | 4.70 (6) |
O1—O21xix | 3.16 (4) | O21—O3v | 5.10 (4) |
O1—O2i | 3.12 (6) | O21—O21xxii | 5.0070 |
O1—O2xxiv | 3.12 (6) | O21—O21x | 5.0070 |
O1—O2vii | 3.12 (6) | O21—O21v | 5.28 (4) |
O1—Ga3xxii | 3.543 (16) | O21—O21vi | 5.28 (4) |
O1—Ga3xix | 3.543 (16) | O21—O2xliii | 5.03 (6) |
O1—Ga3xiii | 3.543 (16) | O21—O21i | 5.02 (3) |
O1—O21i | 3.65 (3) | O21—O21xxv | 5.02 (3) |
O1—O21xxiv | 3.65 (3) | O21—Ga3xlii | 5.03 (3) |
O1—O21vii | 3.65 (3) | O21—O3xi | 4.95 (3) |
O1—O3xiii | 4.20 (3) | O21—O2iii | 5.60 (8) |
O1—O3iii | 4.20 (3) | O21—O2x | 5.41 (6) |
O1—O3xxv | 4.20 (3) | O21—O2v | 5.23 (6) |
O1—O21iii | 4.49 (3) | O21—O3ii | 5.13 (4) |
O1—O21xiii | 4.49 (3) | O21—O3xli | 5.34 (4) |
O1—O21xxv | 4.49 (3) | O21—O3i | 5.18 (4) |
O1—Ga3xxvi | 4.50 (2) | O21—O2xxxvii | 4.69 (7) |
O1—Ga3ix | 4.50 (2) | O21—Ga2vii | 5.33 (3) |
O1—Nbxvi | 4.605 (5) | O21—O2xxv | 5.77 (6) |
O1—Ga1xvi | 4.605 (5) | O21—O3xxxviii | 5.40 (4) |
O1—Nbxxvii | 4.605 (5) | O21—O3xiii | 5.21 (4) |
O1—Ga1xxvii | 4.605 (5) | O21—Laxxvi | 5.25 (2) |
O1—O3xxiv | 4.70 (3) | O21—Laxxxviii | 5.50 (3) |
O1—O3i | 4.70 (3) | O21—O21xxxvii | 5.35 (4) |
O1—O3vii | 4.70 (3) | O21—O21xliii | 5.35 (4) |
O1—O2xiii | 5.28 (6) | O21—O2vi | 5.88 (6) |
O1—O2iii | 5.28 (6) | O21—Ga3iv | 5.51 (3) |
O1—O2xxv | 5.28 (6) | O21—O3xxiv | 5.34 (4) |
O1—Laxxii | 4.83 (3) | O3—Ga3xix | 1.79 (3) |
O1—Laxxviii | 4.83 (3) | O3—O21iii | 2.61 (4) |
O1—Laxix | 4.83 (3) | O3—Ga3iv | 2.56 (3) |
O1—O3xxix | 4.82 (3) | O3—O3iii | 2.57 (4) |
O1—O3xxviii | 4.82 (3) | O3—O21vii | 2.72 (3) |
O1—O3xxx | 4.82 (3) | O3—O3vi | 2.70 (5) |
O1—O1vii | 4.79 (2) | O3—O3v | 2.70 (5) |
O1—O1xiii | 4.79 (2) | O3—O21xxii | 2.85 (3) |
O1—O1iv | 4.79 (2) | O3—O2vii | 2.77 (5) |
O1—Ga2vii | 4.839 (11) | O3—O3xxix | 2.86 (5) |
O1—Ga2iv | 4.839 (11) | O3—O2xxii | 2.95 (6) |
O1—Ga2xiii | 4.839 (11) | O3—O2iii | 3.27 (7) |
O1—O1x | 5.0070 | O3—O3vii | 3.10 (5) |
O1—O1xxii | 5.0070 | O3—O3xxxiv | 3.34 (5) |
O1—Ga3iv | 5.196 (11) | O3—Ga2xxii | 3.33 (3) |
O1—Ga3xxxi | 5.196 (11) | O3—Ga3xviii | 3.60 (3) |
O1—Ga3xxxii | 5.196 (11) | O3—Laix | 3.60 (3) |
O1—O3xxxiii | 5.26 (3) | O3—O2i | 3.33 (6) |
O1—O3xxxiv | 5.26 (3) | O3—O3viii | 3.86 (5) |
O1—O3xxxv | 5.26 (3) | O3—Ga3ix | 3.87 (2) |
O1—O3xxxvi | 5.29 (3) | O3—Ga2iv | 3.94 (3) |
O1—O3xxvii | 5.29 (3) | O3—O2xxiii | 3.65 (6) |
O1—O3vi | 5.29 (3) | O3—O3xlv | 4.06 (5) |
O1—O2xiv | 4.89 (6) | O3—O21i | 3.94 (4) |
O1—O2xxxvii | 4.89 (6) | O3—Ga1xxii | 4.14 (2) |
O1—O2xxxviii | 4.89 (6) | O3—Nbxxii | 4.14 (2) |
O1—O3xi | 5.50 (3) | O3—Lavii | 4.18 (3) |
O1—O3xii | 5.50 (3) | O3—O21xlvi | 4.36 (4) |
O1—O3x | 5.50 (3) | O3—O1iv | 4.20 (3) |
O1—O21xxxvii | 5.57 (4) | O3—Ga3xxi | 4.28 (2) |
O2—Ga3ix | 1.73 (5) | O3—Laxxii | 4.34 (2) |
O2—Laix | 2.24 (5) | O3—O2xlvi | 4.21 (6) |
O2—O2xxxviii | 1.76 (11) | O3—O2ii | 4.31 (5) |
O2—O2ix | 3.08 (10) | O3—O21v | 4.56 (3) |
O2—O2ii | 3.08 (10) | O3—O21xxiii | 4.30 (4) |
O2—O21ix | 2.52 (5) | O3—O21viii | 4.62 (4) |
O2—O21xxxviii | 2.43 (7) | O3—Ga2vii | 4.46 (3) |
O2—O3vii | 2.77 (5) | O3—Laiv | 4.58 (3) |
O2—O3x | 2.95 (6) | O3—O21ii | 4.50 (4) |
O2—O3iii | 3.27 (7) | O3—O1vii | 4.70 (3) |
O2—O1x | 2.97 (6) | O3—O2v | 4.80 (6) |
O2—O21ii | 3.22 (6) | O3—O21xlvii | 4.93 (4) |
O2—O3 | 3.74 (6) | O3—Ga3xxii | 4.78 (3) |
O2—Ga2xxxviii | 3.01 (6) | O3—O1xlviii | 4.82 (3) |
O2—O1vii | 3.12 (6) | O3—O2viii | 4.98 (6) |
O2—O3xxv | 3.33 (6) | O3—Lav | 4.87 (3) |
O2—Laxii | 3.39 (6) | O3—O2xix | 5.16 (7) |
O2—O21vii | 3.81 (5) | O3—Ga3xx | 4.97 (2) |
O2—O2vii | 3.90 (11) | O3—O21vi | 5.10 (4) |
O2—Ga3xxvi | 3.80 (5) | O3—O3x | 5.0070 |
O2—O3xii | 3.65 (6) | O3—O3xxii | 5.0070 |
O2—Lax | 4.26 (6) | O3—O2xlvii | 5.19 (6) |
O2—Laxiii | 4.40 (5) | O3—O2xlix | 4.95 (7) |
O2—Ga3xxi | 4.41 (6) | O3—O21xix | 4.95 (3) |
O2—O21xxxix | 3.66 (6) | O3—Laxix | 5.12 (2) |
O2—O2xiv | 4.16 (4) | O3—O2iv | 5.55 (6) |
O2—O2xxxix | 4.16 (4) | O3—O1xxxiv | 5.26 (3) |
O2—O3xl | 4.21 (6) | O3—O1l | 5.29 (3) |
O2—O3ix | 4.31 (5) | O3—O21ix | 5.13 (4) |
O2—O21xli | 4.77 (7) | O3—Ga2xxi | 5.28 (3) |
O2—Ga3xix | 4.65 (5) | O3—O21xli | 5.34 (4) |
O2—Ga2xxii | 4.77 (5) | O3—O21xxv | 5.18 (4) |
O2—Lavii | 4.33 (5) | O3—O2ix | 5.65 (6) |
O2—O21xiv | 4.96 (6) | O3—O3ix | 5.23 (5) |
O2—Nbx | 4.62 (5) | O3—O3ii | 5.23 (5) |
O2—Ga1x | 4.62 (5) | O3—O2xxxviii | 5.09 (6) |
O2—Ga3xlii | 4.27 (6) | O3—O21xxxviii | 5.40 (4) |
O2—O2xli | 5.34 (12) | O3—O2xli | 5.37 (6) |
O2—O3vi | 4.80 (6) | O3—O21iv | 5.21 (4) |
O2—Ga2xxi | 5.21 (6) | O3—O2xxv | 5.80 (7) |
O2—O1iv | 5.28 (6) | O3—O2vi | 5.68 (6) |
O2—O3viii | 4.98 (6) | O3—Ga2li | 5.45 (3) |
O2—O21x | 4.71 (6) | O3—Laxiii | 5.41 (3) |
Symmetry codes: (i) −x+1, −x+y, −z; (ii) −y+1, x−y, z; (iii) x−y, −y, −z; (iv) y, x−1, −z; (v) −x+y, −x, z; (vi) −y, x−y, z; (vii) y, x, −z; (viii) −x, −x+y, −z; (ix) −x+y+1, −x+1, z; (x) x, y, z+1; (xi) −y+1, x−y, z+1; (xii) −x+y+1, −x+1, z+1; (xiii) y+1, x, −z; (xiv) −x+1, −x+y, −z+1; (xv) −x+y+1, −x, z+1; (xvi) x+1, y, z; (xvii) x+1, y, z+1; (xviii) x−1, y, z−1; (xix) −x+y+1, −x+1, z−1; (xx) x−1, y, z; (xxi) y, x−1, −z+1; (xxii) x, y, z−1; (xxiii) −y+1, x−y, z−1; (xxiv) x−y+1, −y+1, −z; (xxv) −x+1, −x+y+1, −z; (xxvi) y+1, x, −z+1; (xxvii) x+1, y+1, z; (xxviii) y+1, x, −z−1; (xxix) x−y, −y, −z−1; (xxx) −x+1, −x+y+1, −z−1; (xxxi) −x+y+2, −x+1, z−1; (xxxii) x, y+1, z−1; (xxxiii) −x+1, −x+y, −z−1; (xxxiv) y, x, −z−1; (xxxv) x−y+1, −y+1, −z−1; (xxxvi) −x+y+1, −x, z; (xxxvii) x−y+1, −y+1, −z+1; (xxxviii) y, x, −z+1; (xxxix) −x+1, −x+y+1, −z+1; (xl) −y, x−y, z+1; (xli) x−y, −y, −z+1; (xlii) x, y+1, z; (xliii) x−y, −y+1, −z+1; (xliv) −x+y, −x, z+1; (xlv) −x, −x+y, −z−1; (xlvi) −x+y, −x, z−1; (xlvii) −y, x−y, z−1; (xlviii) y, x−1, −z−1; (xlix) x−y, −y+1, −z; (l) x−1, y−1, z; (li) x−1, y−1, z−1. |
Ga5.54La3O14Ta0.46 | V = 268.3 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.872 Å | Dx = 6.872 Mg m−3 |
b = 7.872 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 4.999 Å | µ = 15.88 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 36.0°, θmin = 2.4° |
841 measured reflections | h = −15→15 |
841 independent reflections | k = −9→9 |
821 reflections with I > 2σ(I) | l = −8→8 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.087 | (Δ/σ)max < 0.001 |
wR(F2) = 0.257 | Δρmax = 4.59 e Å−3 |
S = 1.70 | Δρmin = −4.10 e Å−3 |
841 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
28 parameters | Extinction coefficient: 0.004 (8) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.26 (17) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 268.3 Å3 |
?, ? | Z = 1 |
a = 7.872 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.872 Å | µ = 15.88 mm−1 |
c = 4.999 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
841 measured reflections | 821 reflections with I > 2σ(I) |
841 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.087 | 0 restraints |
wR(F2) = 0.257 | Δρmax = 4.59 e Å−3 |
S = 1.70 | Δρmin = −4.10 e Å−3 |
841 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
28 parameters | Absolute structure parameter: −0.26 (17) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4382 (3) | 0.0000 | 0.0000 | 0.0292 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0313 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0313 (6) | 0.50 |
Ga2 | 0.6667 | 0.3333 | −0.5121 (9) | 0.0276 (8) | |
Ga3 | 0.0000 | −0.2340 (4) | −0.5000 | 0.0252 (5) | |
O1 | 0.6667 | 0.3333 | −0.168 (5) | 0.023 (3)* | |
O2 | 0.154 (5) | −0.294 (6) | −0.309 (8) | 0.093 (12)* | |
O3 | 0.227 (3) | 0.079 (4) | −0.232 (4) | 0.056 (5)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0388 (7) | 0.0195 (5) | 0.0227 (8) | 0.0098 (3) | 0.0020 (2) | 0.0040 (5) |
Ga1 | 0.0407 (10) | 0.0407 (10) | 0.0125 (16) | 0.0204 (5) | 0.000 | 0.000 |
Ta | 0.0407 (10) | 0.0407 (10) | 0.0125 (16) | 0.0204 (5) | 0.000 | 0.000 |
Ga2 | 0.0270 (9) | 0.0270 (9) | 0.029 (2) | 0.0135 (5) | 0.000 | 0.000 |
Ga3 | 0.0315 (13) | 0.0269 (9) | 0.0188 (16) | 0.0157 (6) | 0.0046 (9) | 0.0023 (4) |
La—O3i | 2.35 (2) | Ta—Ga3ix | 3.1050 (18) |
La—O3 | 2.35 (2) | Ta—Ga3xii | 3.1050 (18) |
La—O1ii | 2.472 (9) | Ta—Ga3x | 3.1050 (18) |
La—O1 | 2.472 (9) | Ta—Ga3 | 3.1051 (18) |
La—O2iii | 2.40 (4) | Ta—Ga3vi | 3.1051 (18) |
La—O2iv | 2.40 (4) | Ga2—O1 | 1.72 (3) |
La—O2i | 2.75 (4) | Ga2—O2xiii | 1.82 (3) |
La—O2 | 2.75 (4) | Ga2—O2xiv | 1.82 (3) |
La—Ga2v | 3.369 (3) | Ga2—O2xv | 1.82 (3) |
La—Ga2vi | 3.369 (3) | Ga2—Laxvi | 3.369 (3) |
La—Ga1 | 3.450 (2) | Ga2—Laxiii | 3.369 (3) |
La—Ta | 3.450 (2) | Ga2—Laxvii | 3.369 (3) |
Ga1—O3vii | 1.95 (2) | Ga2—Laxviii | 3.457 (3) |
Ga1—O3 | 1.95 (2) | Ga2—Laiv | 3.457 (3) |
Ga1—O3viii | 1.95 (2) | Ga3—O2xix | 1.78 (3) |
Ga1—O3i | 1.95 (2) | Ga3—O2 | 1.78 (3) |
Ga1—O3ix | 1.95 (2) | Ga3—O3xiv | 1.79 (2) |
Ga1—O3x | 1.95 (2) | Ga3—O3vii | 1.79 (2) |
Ga1—Laix | 3.450 (2) | Ga3—Taxvii | 3.1050 (18) |
Ga1—Lavii | 3.450 (2) | Ga3—Laii | 3.592 (3) |
Ta—O3vii | 1.95 (2) | Ga3—Lav | 3.592 (3) |
Ta—O3 | 1.95 (2) | O1—Laxviii | 2.472 (9) |
Ta—O3viii | 1.95 (2) | O1—Laiv | 2.472 (9) |
Ta—O3i | 1.95 (2) | O2—Ga2v | 1.82 (3) |
Ta—O3ix | 1.95 (2) | O2—Laii | 2.40 (4) |
Ta—O3x | 1.95 (2) | O3—Ga3x | 1.79 (2) |
Ta—Ga3xi | 3.1050 (18) | ||
O3i—La—O3 | 65.9 (11) | O3vii—Ta—Ga3xii | 55.9 (7) |
O3i—La—O1ii | 77.7 (6) | O3—Ta—Ga3xii | 88.3 (7) |
O3—La—O1ii | 122.9 (6) | O3viii—Ta—Ga3xii | 96.5 (7) |
O3i—La—O1 | 122.9 (6) | O3i—Ta—Ga3xii | 157.9 (7) |
O3—La—O1 | 77.7 (6) | O3ix—Ta—Ga3xii | 113.3 (7) |
O1ii—La—O1 | 157.30 (12) | O3x—Ta—Ga3xii | 32.4 (7) |
O3i—La—O2iii | 138.1 (9) | Ga3xi—Ta—Ga3xii | 145.49 (4) |
O3—La—O2iii | 107.9 (12) | Ga3ix—Ta—Ga3xii | 107.22 (9) |
O1ii—La—O2iii | 72.1 (8) | O3vii—Ta—Ga3x | 88.3 (7) |
O1—La—O2iii | 93.5 (7) | O3—Ta—Ga3x | 32.4 (7) |
O3i—La—O2iv | 107.9 (12) | O3viii—Ta—Ga3x | 157.9 (7) |
O3—La—O2iv | 138.1 (9) | O3i—Ta—Ga3x | 113.3 (7) |
O1ii—La—O2iv | 93.5 (7) | O3ix—Ta—Ga3x | 96.5 (7) |
O1—La—O2iv | 72.1 (8) | O3x—Ta—Ga3x | 55.9 (7) |
O2iii—La—O2iv | 102.4 (17) | Ga3xi—Ta—Ga3x | 107.22 (9) |
O3i—La—O2i | 63.9 (10) | Ga3ix—Ta—Ga3x | 145.49 (4) |
O3—La—O2i | 77.4 (11) | Ga3xii—Ta—Ga3x | 61.84 (7) |
O1ii—La—O2i | 123.8 (10) | O3vii—Ta—Ga3 | 32.4 (7) |
O1—La—O2i | 66.3 (9) | O3—Ta—Ga3 | 55.9 (7) |
O2iii—La—O2i | 158.0 (7) | O3viii—Ta—Ga3 | 113.3 (7) |
O2iv—La—O2i | 64.2 (15) | O3i—Ta—Ga3 | 96.5 (7) |
O3i—La—O2 | 77.4 (11) | O3ix—Ta—Ga3 | 157.9 (7) |
O3—La—O2 | 63.9 (10) | O3x—Ta—Ga3 | 88.3 (7) |
O1ii—La—O2 | 66.3 (9) | Ga3xi—Ta—Ga3 | 145.49 (4) |
O1—La—O2 | 123.8 (10) | Ga3ix—Ta—Ga3 | 145.49 (4) |
O2iii—La—O2 | 64.2 (15) | Ga3xii—Ta—Ga3 | 61.84 (7) |
O2iv—La—O2 | 158.0 (7) | Ga3x—Ta—Ga3 | 61.84 (7) |
O2i—La—O2 | 133.8 (13) | O3vii—Ta—Ga3vi | 96.5 (7) |
O3i—La—Ga2v | 108.9 (6) | O3—Ta—Ga3vi | 113.3 (7) |
O3—La—Ga2v | 85.3 (6) | O3viii—Ta—Ga3vi | 55.9 (7) |
O1ii—La—Ga2v | 66.3 (6) | O3i—Ta—Ga3vi | 32.4 (7) |
O1—La—Ga2v | 110.2 (5) | O3ix—Ta—Ga3vi | 88.3 (7) |
O2iii—La—Ga2v | 31.5 (8) | O3x—Ta—Ga3vi | 157.9 (7) |
O2iv—La—Ga2v | 132.2 (8) | Ga3xi—Ta—Ga3vi | 61.84 (7) |
O2i—La—Ga2v | 162.6 (8) | Ga3ix—Ta—Ga3vi | 61.84 (7) |
O2—La—Ga2v | 32.7 (7) | Ga3xii—Ta—Ga3vi | 145.49 (4) |
O3i—La—Ga2vi | 85.3 (6) | Ga3x—Ta—Ga3vi | 145.49 (4) |
O3—La—Ga2vi | 108.9 (6) | Ga3—Ta—Ga3vi | 107.22 (9) |
O1ii—La—Ga2vi | 110.2 (5) | O1—Ga2—O2xiii | 119.4 (12) |
O1—La—Ga2vi | 66.3 (6) | O1—Ga2—O2xiv | 119.4 (12) |
O2iii—La—Ga2vi | 132.2 (8) | O2xiii—Ga2—O2xiv | 97.9 (16) |
O2iv—La—Ga2vi | 31.5 (8) | O1—Ga2—O2xv | 119.4 (12) |
O2i—La—Ga2vi | 32.7 (7) | O2xiii—Ga2—O2xv | 97.9 (16) |
O2—La—Ga2vi | 162.6 (8) | O2xiv—Ga2—O2xv | 97.9 (16) |
Ga2v—La—Ga2vi | 163.40 (7) | O1—Ga2—Laxvi | 136.39 (6) |
O3i—La—Ga1 | 33.0 (5) | O2xiii—Ga2—Laxvi | 103.8 (13) |
O3—La—Ga1 | 33.0 (5) | O2xiv—Ga2—Laxvi | 43.3 (14) |
O1ii—La—Ga1 | 101.35 (6) | O2xv—Ga2—Laxvi | 54.6 (11) |
O1—La—Ga1 | 101.35 (6) | O1—Ga2—Laxiii | 136.38 (6) |
O2iii—La—Ga1 | 128.8 (9) | O2xiii—Ga2—Laxiii | 54.6 (11) |
O2iv—La—Ga1 | 128.8 (9) | O2xiv—Ga2—Laxiii | 103.8 (13) |
O2i—La—Ga1 | 66.9 (7) | O2xv—Ga2—Laxiii | 43.3 (14) |
O2—La—Ga1 | 66.9 (7) | Laxvi—Ga2—Laxiii | 73.37 (9) |
Ga2v—La—Ga1 | 98.30 (3) | O1—Ga2—Laxvii | 136.38 (6) |
Ga2vi—La—Ga1 | 98.30 (3) | O2xiii—Ga2—Laxvii | 43.3 (14) |
O3i—La—Ta | 33.0 (5) | O2xiv—Ga2—Laxvii | 54.6 (11) |
O3—La—Ta | 33.0 (5) | O2xv—Ga2—Laxvii | 103.8 (13) |
O1ii—La—Ta | 101.35 (6) | Laxvi—Ga2—Laxvii | 73.37 (9) |
O1—La—Ta | 101.35 (6) | Laxiii—Ga2—Laxvii | 73.37 (9) |
O2iii—La—Ta | 128.8 (9) | O1—Ga2—Laxviii | 42.23 (5) |
O2iv—La—Ta | 128.8 (9) | O2xiii—Ga2—Laxviii | 160.6 (12) |
O2i—La—Ta | 66.9 (7) | O2xiv—Ga2—Laxviii | 90.1 (11) |
O2—La—Ta | 66.9 (7) | O2xv—Ga2—Laxviii | 98.4 (14) |
Ga2v—La—Ta | 98.30 (3) | Laxvi—Ga2—Laxviii | 94.152 (11) |
Ga2vi—La—Ta | 98.30 (3) | Laxiii—Ga2—Laxviii | 140.165 (6) |
Ga1—La—Ta | 0.0 | Laxvii—Ga2—Laxviii | 140.164 (6) |
O3vii—Ga1—O3 | 88.3 (9) | O1—Ga2—La | 42.23 (5) |
O3vii—Ga1—O3viii | 81.8 (14) | O2xiii—Ga2—La | 90.1 (11) |
O3—Ga1—O3viii | 164.0 (15) | O2xiv—Ga2—La | 98.4 (13) |
O3vii—Ga1—O3i | 103.9 (14) | O2xv—Ga2—La | 160.6 (12) |
O3—Ga1—O3i | 81.8 (14) | Laxvi—Ga2—La | 140.164 (6) |
O3viii—Ga1—O3i | 88.3 (9) | Laxiii—Ga2—La | 140.163 (6) |
O3vii—Ga1—O3ix | 164.0 (15) | Laxvii—Ga2—La | 94.152 (11) |
O3—Ga1—O3ix | 103.9 (14) | Laxviii—Ga2—La | 71.20 (8) |
O3viii—Ga1—O3ix | 88.3 (9) | O1—Ga2—Laiv | 42.23 (5) |
O3i—Ga1—O3ix | 88.3 (9) | O2xiii—Ga2—Laiv | 98.4 (13) |
O3vii—Ga1—O3x | 88.3 (9) | O2xiv—Ga2—Laiv | 160.6 (12) |
O3—Ga1—O3x | 88.3 (9) | O2xv—Ga2—Laiv | 90.1 (11) |
O3viii—Ga1—O3x | 103.9 (14) | Laxvi—Ga2—Laiv | 140.165 (6) |
O3i—Ga1—O3x | 164.0 (15) | Laxiii—Ga2—Laiv | 94.152 (11) |
O3ix—Ga1—O3x | 81.8 (14) | Laxvii—Ga2—Laiv | 140.163 (6) |
O3vii—Ga1—Laix | 128.0 (7) | Laxviii—Ga2—Laiv | 71.20 (8) |
O3—Ga1—Laix | 98.0 (7) | La—Ga2—Laiv | 71.20 (8) |
O3viii—Ga1—Laix | 98.0 (7) | O2xix—Ga3—O2 | 106 (3) |
O3i—Ga1—Laix | 128.0 (7) | O2xix—Ga3—O3xiv | 98.4 (17) |
O3ix—Ga1—Laix | 40.9 (7) | O2—Ga3—O3xiv | 106.5 (17) |
O3x—Ga1—Laix | 40.9 (7) | O2xix—Ga3—O3vii | 106.5 (17) |
O3vii—Ga1—Lavii | 40.9 (7) | O2—Ga3—O3vii | 98.4 (17) |
O3—Ga1—Lavii | 128.0 (7) | O3xiv—Ga3—O3vii | 138.3 (15) |
O3viii—Ga1—Lavii | 40.9 (7) | O2xix—Ga3—Taxvii | 85.8 (13) |
O3i—Ga1—Lavii | 98.0 (7) | O2—Ga3—Taxvii | 142.2 (14) |
O3ix—Ga1—Lavii | 128.0 (7) | O3xiv—Ga3—Taxvii | 35.8 (7) |
O3x—Ga1—Lavii | 98.0 (7) | O3vii—Ga3—Taxvii | 112.9 (8) |
Laix—Ga1—Lavii | 120.0 | O2xix—Ga3—Ta | 142.2 (14) |
O3vii—Ga1—La | 98.0 (7) | O2—Ga3—Ta | 85.8 (13) |
O3—Ga1—La | 40.9 (7) | O3xiv—Ga3—Ta | 112.9 (8) |
O3viii—Ga1—La | 128.0 (7) | O3vii—Ga3—Ta | 35.8 (7) |
O3i—Ga1—La | 40.9 (7) | Taxvii—Ga3—Ta | 107.22 (9) |
O3ix—Ga1—La | 98.0 (7) | O2xix—Ga3—Laii | 86.5 (13) |
O3x—Ga1—La | 128.0 (7) | O2—Ga3—Laii | 36.1 (14) |
Laix—Ga1—La | 120.0 | O3xiv—Ga3—Laii | 140.8 (7) |
Lavii—Ga1—La | 120.0 | O3vii—Ga3—Laii | 74.7 (7) |
O3vii—Ta—O3 | 88.3 (9) | Taxvii—Ga3—Laii | 170.48 (8) |
O3vii—Ta—O3viii | 81.8 (14) | Ta—Ga3—Laii | 82.30 (2) |
O3—Ta—O3viii | 164.0 (15) | O2xix—Ga3—Lav | 36.1 (14) |
O3vii—Ta—O3i | 103.9 (14) | O2—Ga3—Lav | 86.5 (13) |
O3—Ta—O3i | 81.8 (14) | O3xiv—Ga3—Lav | 74.7 (7) |
O3viii—Ta—O3i | 88.3 (9) | O3vii—Ga3—Lav | 140.8 (7) |
O3vii—Ta—O3ix | 164.0 (15) | Taxvii—Ga3—Lav | 82.30 (3) |
O3—Ta—O3ix | 103.9 (14) | Ta—Ga3—Lav | 170.48 (8) |
O3viii—Ta—O3ix | 88.3 (9) | Laii—Ga3—Lav | 88.18 (8) |
O3i—Ta—O3ix | 88.3 (9) | Ga2—O1—Laxviii | 109.9 (6) |
O3vii—Ta—O3x | 88.3 (9) | Ga2—O1—La | 109.9 (6) |
O3—Ta—O3x | 88.3 (9) | Laxviii—O1—La | 109.0 (6) |
O3viii—Ta—O3x | 103.9 (14) | Ga2—O1—Laiv | 109.9 (6) |
O3i—Ta—O3x | 164.0 (15) | Laxviii—O1—Laiv | 109.0 (6) |
O3ix—Ta—O3x | 81.8 (14) | La—O1—Laiv | 109.0 (6) |
O3vii—Ta—Ga3xi | 157.9 (7) | Ga3—O2—Ga2v | 118 (2) |
O3—Ta—Ga3xi | 96.5 (7) | Ga3—O2—Laii | 117.8 (17) |
O3viii—Ta—Ga3xi | 88.3 (7) | Ga2v—O2—Laii | 105.2 (17) |
O3i—Ta—Ga3xi | 55.9 (7) | Ga3—O2—La | 116.9 (18) |
O3ix—Ta—Ga3xi | 32.4 (7) | Ga2v—O2—La | 92.6 (12) |
O3x—Ta—Ga3xi | 113.3 (7) | Laii—O2—La | 102.7 (14) |
O3vii—Ta—Ga3ix | 113.3 (7) | Ga3x—O3—Ta | 111.8 (12) |
O3—Ta—Ga3ix | 157.9 (7) | Ga3x—O3—Ga1 | 111.8 (12) |
O3viii—Ta—Ga3ix | 32.4 (7) | Ta—O3—Ga1 | 0.0 |
O3i—Ta—Ga3ix | 88.3 (7) | Ga3x—O3—La | 139.7 (12) |
O3ix—Ta—Ga3ix | 55.9 (7) | Ta—O3—La | 106.1 (10) |
O3x—Ta—Ga3ix | 96.5 (7) | Ga1—O3—La | 106.1 (10) |
Ga3xi—Ta—Ga3ix | 61.84 (7) |
Symmetry codes: (i) x−y, −y, −z; (ii) y, x−1, −z; (iii) −x+y+1, −x, z; (iv) y+1, x, −z; (v) y, x−1, −z−1; (vi) x, y, z+1; (vii) −x+y, −x, z; (viii) −x, −x+y, −z; (ix) y, x, −z; (x) −y, x−y, z; (xi) −y, x−y, z+1; (xii) y, x, −z−1; (xiii) y+1, x, −z−1; (xiv) x−y, −y, −z−1; (xv) −x+1, −x+y+1, −z−1; (xvi) −x+y+1, −x+1, z−1; (xvii) x, y, z−1; (xviii) −x+y+1, −x+1, z; (xix) −x, −x+y, −z−1. |
Ga11La6O28Ta | V = 536.6 Å3 |
Mr = 2229.33 | Z = 1 |
?, ? | F(000) = 980 |
a = 4.999 Å | Dx = 6.899 Mg m−3 |
b = 7.872 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 13.635 Å | µ = 16.05 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 90° |
Radiation source: fine-focus sealed tube | Rint = 0.041 |
Graphite monochromator | θmax = 37.3°, θmin = 2.4° |
1659 measured reflections | h = −8→8 |
1265 independent reflections | k = −15→15 |
1207 reflections with I > 2σ(I) | l = −21→22 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.071 | (Δ/σ)max = 0.530 |
wR(F2) = 0.212 | Δρmax = 2.41 e Å−3 |
S = 1.50 | Δρmin = −2.24 e Å−3 |
1265 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
75 parameters | Extinction coefficient: 0.0015 (13) |
1 restraint | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.17 (13) |
Ga11La6O28Ta | γ = 90° |
Mr = 2229.33 | V = 536.6 Å3 |
?, ? | Z = 1 |
a = 4.999 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.872 Å | µ = 16.05 mm−1 |
c = 13.635 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1659 measured reflections | 1207 reflections with I > 2σ(I) |
1265 independent reflections | Rint = 0.041 |
R[F2 > 2σ(F2)] = 0.071 | (Δ/σ)max = 0.530 |
wR(F2) = 0.212 | Δρmax = 2.41 e Å−3 |
S = 1.50 | Δρmin = −2.24 e Å−3 |
1265 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
75 parameters | Absolute structure parameter: −0.17 (13) |
1 restraint |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.0046 (12) | 0.2188 (3) | 0.7798 (3) | 0.0321 (9) | |
La2 | 0.0000 | 0.5633 (6) | 0.0000 | 0.0283 (11) | |
Ga1 | 0.0000 | 0.0046 (11) | 0.0000 | 0.0351 (11) | 0.50 |
Ta | 0.0000 | 0.0046 (11) | 0.0000 | 0.0351 (11) | 0.50 |
Ga2 | 0.5128 (8) | 0.4999 (9) | 0.1655 (7) | 0.0312 (12) | |
Ga3 | 0.5000 | 0.2305 (12) | 0.0000 | 0.027 (2) | |
Ga4 | 0.500 (2) | 0.3840 (11) | 0.6185 (7) | 0.0261 (14) | |
O1 | 0.169 (4) | 0.510 (6) | 0.164 (4) | 0.020 (4)* | |
O2 | 0.385 (8) | 0.842 (4) | 0.244 (3) | 0.028 (5)* | |
O3 | 0.648 (14) | 0.356 (9) | 0.078 (6) | 0.060 (17)* | |
O4 | 0.716 (15) | 0.692 (6) | 0.138 (5) | 0.041 (12)* | |
O5 | 0.226 (10) | 0.153 (5) | 0.081 (4) | 0.034 (8)* | |
O6 | 0.810 (14) | 0.009 (7) | 0.129 (4) | 0.048 (11)* | |
O7 | 0.270 (10) | 0.825 (5) | 0.025 (3) | 0.033 (7)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0280 (18) | 0.0182 (11) | 0.050 (3) | 0.0019 (10) | 0.0085 (18) | −0.0070 (10) |
La2 | 0.016 (3) | 0.040 (2) | 0.029 (3) | 0.000 | 0.002 (2) | 0.000 |
Ga1 | 0.0154 (17) | 0.030 (2) | 0.061 (5) | 0.000 | 0.003 (3) | 0.000 |
Ta | 0.0154 (17) | 0.030 (2) | 0.061 (5) | 0.000 | 0.003 (3) | 0.000 |
Ga2 | 0.027 (2) | 0.017 (2) | 0.049 (5) | −0.006 (2) | −0.002 (3) | 0.009 (3) |
Ga3 | 0.038 (6) | 0.020 (3) | 0.024 (5) | 0.000 | −0.016 (4) | 0.000 |
Ga4 | 0.010 (3) | 0.031 (3) | 0.038 (4) | −0.0087 (19) | −0.006 (3) | 0.001 (2) |
La1—O6i | 2.28 (6) | O2—La1xix | 3.24 (4) |
La1—O5ii | 2.25 (5) | O2—O6xxiv | 3.29 (6) |
La1—O4iii | 2.39 (8) | O2—O4ix | 3.83 (9) |
La1—O1iv | 2.44 (6) | O2—Ga3x | 4.56 (3) |
La1—O1ii | 2.55 (4) | O2—O5xxiv | 3.42 (7) |
La1—O2iv | 2.23 (4) | O2—La1xxxiii | 4.30 (4) |
La1—O3i | 2.84 (8) | O2—Ga3xxii | 3.64 (4) |
La1—O2v | 3.54 (4) | O2—O7viii | 4.05 (6) |
La1—Ga2iii | 3.349 (9) | O2—O2xvi | 4.10 (2) |
La1—Ga2i | 3.390 (8) | O2—O2xxiv | 4.10 (2) |
La1—Tavi | 3.443 (6) | O2—La2xxii | 4.35 (4) |
La1—Ga1vi | 3.443 (6) | O2—Ga4xxxiii | 4.70 (3) |
La2—O7 | 2.49 (4) | O2—Ga1xxxiv | 4.71 (4) |
La2—O7vii | 2.49 (4) | O2—Taxxxiv | 4.71 (4) |
La2—O3viii | 2.63 (7) | O2—O3x | 4.82 (9) |
La2—O3ix | 2.63 (7) | O2—Ga4xxvi | 4.76 (4) |
La2—O1 | 2.42 (5) | O2—O5xxv | 4.15 (6) |
La2—O1vii | 2.42 (5) | O2—Ga4xxiv | 4.99 (4) |
La2—O4viii | 2.57 (6) | O2—O7vii | 4.92 (6) |
La2—O4ix | 2.57 (6) | O2—Ga2xxv | 4.82 (4) |
La2—Ga2viii | 3.358 (7) | O2—O6xxxv | 5.35 (7) |
La2—Ga2ix | 3.358 (7) | O2—Ga2x | 5.33 (3) |
La2—Tax | 3.474 (11) | O2—Ga4i | 4.10 (3) |
La2—Ga1x | 3.474 (11) | O2—O1x | 5.48 (6) |
Ga1—O6viii | 2.00 (5) | O2—O5xxxv | 5.43 (6) |
Ga1—O6ix | 2.00 (5) | O2—O3 | 4.63 (8) |
Ga1—O7xi | 1.98 (4) | O2—O2ix | 4.9990 (3) |
Ga1—O7xii | 1.98 (4) | O2—O2xviii | 4.9990 (3) |
Ga1—O5 | 1.97 (5) | O2—O7xxiv | 5.23 (5) |
Ga1—O5vii | 1.97 (5) | O2—O7xviii | 5.34 (6) |
Ga1—La2xi | 3.474 (11) | O2—La2xxiii | 4.97 (4) |
Ga1—La1ii | 3.443 (6) | O2—La2xviii | 5.03 (4) |
Ga1—La1xiii | 3.443 (6) | O2—O3xxii | 4.74 (9) |
Ga1—O3viii | 3.45 (8) | O2—O1xviii | 4.84 (5) |
Ga1—O3ix | 3.45 (8) | O2—O3xxvii | 5.92 (9) |
Ga1—O2xi | 4.05 (4) | O2—Ga1xxii | 4.79 (3) |
Ta—O6viii | 2.00 (5) | O2—Taxxii | 4.79 (3) |
Ta—O6ix | 2.00 (5) | O2—Ga2ix | 5.24 (4) |
Ta—O7xi | 1.98 (4) | O2—O2xv | 5.51 (6) |
Ta—O7xii | 1.98 (4) | O2—O2xxv | 5.51 (6) |
Ta—O5 | 1.97 (5) | O2—O3xxxv | 5.98 (8) |
Ta—O5vii | 1.97 (5) | O2—O3xxxvi | 5.41 (7) |
Ta—Ga4xiv | 3.122 (10) | O2—O3ix | 5.77 (8) |
Ta—Ga4xv | 3.122 (10) | O2—La1ii | 5.27 (3) |
Ta—Ga3 | 3.067 (8) | O2—O3viii | 5.83 (9) |
Ta—Ga3ix | 3.067 (8) | O2—O3xxxii | 5.86 (9) |
Ta—Ga4xvi | 3.125 (9) | O2—O3xxv | 5.70 (8) |
Ta—Ga4xvii | 3.126 (9) | O2—O2viii | 6.75 (7) |
Ga2—O1 | 1.72 (2) | O2—La2x | 6.86 (3) |
Ga2—O4 | 1.86 (6) | O2—O1xxxiv | 6.65 (5) |
Ga2—O3 | 1.78 (8) | O2—O1xxii | 5.97 (6) |
Ga2—O2xvi | 1.82 (4) | O2—La1i | 5.81 (4) |
Ga2—O1xviii | 3.28 (2) | O2—O1viii | 6.54 (6) |
Ga2—La2xviii | 3.358 (7) | O2—O1vii | 6.74 (6) |
Ga2—La1xix | 3.349 (9) | O2—O1ix | 6.71 (5) |
Ga2—La1i | 3.390 (8) | O2—O2vii | 7.69 (8) |
Ga2—O2 | 2.97 (3) | O2—O3xxxvii | 7.68 (9) |
Ga2—La1ii | 3.450 (7) | O2—O1xxiii | 7.06 (6) |
Ga2—La1xx | 3.477 (8) | O2—O1xxxv | 7.97 (7) |
Ga3—O5viii | 1.87 (5) | O2—O1xxxviii | 8.13 (7) |
Ga3—O5 | 1.87 (5) | O2—O3xxxi | 7.57 (8) |
Ga3—O3 | 1.63 (6) | O2—O3xxxviii | 7.90 (7) |
Ga3—O3viii | 1.63 (6) | O3—La2xviii | 2.63 (7) |
Ga3—Taxviii | 3.067 (8) | O3—O4 | 2.79 (8) |
Ga3—O1 | 3.54 (5) | O3—O6 | 2.94 (10) |
Ga3—O1viii | 3.54 (5) | O3—La1i | 2.84 (8) |
Ga3—La2xviii | 3.621 (8) | O3—O5viii | 2.77 (9) |
Ga3—O2xxi | 4.56 (3) | O3—O1xviii | 3.10 (7) |
Ga3—O2xi | 4.56 (3) | O3—O2xvi | 2.43 (8) |
Ga4—O2iv | 1.84 (3) | O3—O5 | 2.65 (8) |
Ga4—O7iv | 1.78 (5) | O3—O3viii | 2.60 (14) |
Ga4—O4iv | 1.88 (6) | O3—O5xviii | 3.30 (9) |
Ga4—O6xxii | 1.84 (7) | O3—Taxviii | 3.45 (8) |
Ga4—Taxxii | 3.122 (10) | O3—Ga1xviii | 3.45 (8) |
Ga4—Taxxiii | 3.126 (9) | O3—O1viii | 3.63 (10) |
Ga4—O1iv | 3.44 (4) | O3—Ga2viii | 3.60 (8) |
Ga4—O1i | 3.54 (5) | O3—O3xxxi | 4.12 (15) |
Ga4—La1xviii | 3.560 (10) | O3—O7viii | 3.97 (8) |
Ga4—O3xxii | 3.83 (7) | O3—Ga4xiv | 3.83 (7) |
Ga4—O3iv | 4.26 (7) | O3—La1xix | 4.33 (7) |
O1—La1xx | 2.44 (6) | O3—La1ii | 3.90 (7) |
O1—La1ii | 2.55 (4) | O3—Ga4xx | 4.26 (7) |
O1—O4ix | 2.70 (8) | O3—O7 | 4.21 (9) |
O1—O3ix | 3.10 (7) | O3—Ga4i | 4.21 (8) |
O1—O7 | 3.16 (6) | O3—Ga3xviii | 4.50 (8) |
O1—O2xvi | 2.88 (5) | O3—Ga2xviii | 4.63 (7) |
O1—O6xxiv | 2.83 (8) | O3—O4viii | 4.37 (13) |
O1—O5 | 3.04 (7) | O3—O7xviii | 4.88 (7) |
O1—O2xv | 3.32 (5) | O3—O2xi | 4.82 (9) |
O1—O4 | 3.11 (8) | O3—O6viii | 4.55 (9) |
O1—O3 | 2.92 (9) | O3—La1xxxix | 4.55 (8) |
O1—Ga2ix | 3.28 (2) | O3—O6xxxi | 4.78 (10) |
O1—O2 | 3.04 (6) | O3—O4xvi | 4.46 (12) |
O1—Ga4xx | 3.44 (4) | O3—O1xvi | 4.55 (10) |
O1—O3viii | 3.63 (10) | O3—Ga2xvi | 4.55 (8) |
O1—Ga4i | 3.54 (5) | O3—O7xxi | 4.43 (8) |
O1—O4xvi | 3.72 (7) | O3—Ga4xvi | 4.64 (7) |
O1—O6ix | 4.36 (8) | O3—Ga4xxiv | 5.00 (8) |
O1—O7vii | 4.19 (6) | O3—O4xxxi | 5.08 (10) |
O1—O5xxv | 4.15 (7) | O3—O6xxiv | 4.75 (10) |
O1—O4viii | 4.40 (8) | O3—O3ix | 4.9990 (2) |
O1—Ga4xxvi | 4.50 (4) | O3—O3xviii | 4.9990 (2) |
O1—Ga3ix | 4.58 (5) | O3—O7xi | 4.64 (7) |
O1—Ga4ii | 4.58 (4) | O3—O6xxxvi | 4.97 (10) |
O1—Ga1x | 4.57 (5) | O3—O4xl | 5.17 (13) |
O1—Tax | 4.57 (5) | O3—O2xiv | 4.74 (9) |
O1—O3xxiv | 4.55 (10) | O3—La1xx | 5.13 (8) |
O1—Taxxii | 4.66 (6) | O3—O2xli | 5.92 (9) |
O1—Ga1xxii | 4.66 (6) | O3—Ga2xxxi | 5.47 (8) |
O1—O6xxvii | 4.34 (7) | O3—Taxxxiv | 5.51 (7) |
O1—O7xv | 5.00 (7) | O3—Ga1xxxiv | 5.51 (7) |
O1—O5xxiv | 4.75 (7) | O3—O2xxi | 5.98 (8) |
O1—O5vii | 4.79 (7) | O3—La1xiii | 5.32 (7) |
O1—O1vii | 4.77 (11) | O3—O2xl | 5.41 (7) |
O1—La2xviii | 4.74 (3) | O3—O1vii | 5.38 (9) |
O1—La1xix | 4.72 (4) | O3—Ga4xlii | 5.68 (8) |
O1—O2xi | 5.48 (6) | O3—O2xviii | 5.77 (8) |
O1—Ga2viii | 4.76 (6) | O3—Ga4xix | 5.98 (6) |
O1—La1i | 4.83 (3) | O3—La1xxiv | 5.93 (8) |
O1—O7viii | 4.54 (6) | O3—O2viii | 5.83 (9) |
O1—O1xv | 4.89 (6) | O3—O2xlii | 5.86 (9) |
O1—O1xxv | 4.89 (6) | O3—O2xv | 5.70 (8) |
O1—Ga2xxiv | 4.78 (6) | O3—La1xlii | 5.98 (8) |
O1—Ga2xvi | 4.91 (5) | O3—O1xxiv | 6.30 (8) |
O1—O6 | 5.10 (7) | O3—O1xv | 6.04 (8) |
O1—O1xviii | 4.9990 (3) | O3—O3xxiv | 6.29 (12) |
O1—O1ix | 4.9990 (2) | O3—O3xvi | 6.29 (12) |
O1—Ga4xxiv | 5.12 (5) | O3—O1xlii | 6.80 (10) |
O1—Ga4xiv | 5.23 (5) | O3—O3xxxvi | 7.06 (12) |
O1—Ga3xxii | 5.18 (6) | O3—O3xl | 7.06 (12) |
O1—O2ix | 4.84 (5) | O3—O1xiv | 6.72 (9) |
O1—O3vii | 5.38 (9) | O3—O2xliii | 7.68 (9) |
O1—Ga2vii | 5.64 (5) | O3—O3vii | 6.82 (14) |
O1—O1viii | 5.56 (9) | O3—O1xli | 7.25 (9) |
O1—Ga2xxv | 5.65 (5) | O3—O1xxv | 7.45 (8) |
O1—Ga2xv | 5.76 (4) | O4—Ga4xx | 1.88 (6) |
O1—O1xvi | 5.66 (6) | O4—La1xix | 2.39 (8) |
O1—O1xxiv | 5.66 (6) | O4—La2xviii | 2.57 (6) |
O1—La1xiii | 5.78 (6) | O4—O1xviii | 2.70 (8) |
O1—La1xxviii | 5.70 (5) | O4—O2xvi | 3.23 (6) |
O1—La2iv | 5.84 (5) | O4—O1xxiv | 3.72 (7) |
O1—O3xvi | 6.30 (8) | O4—O2xviii | 3.83 (9) |
O1—O2xxix | 6.65 (5) | O4—O3viii | 4.37 (13) |
O1—O2xiv | 5.97 (6) | O5—La1ii | 2.25 (5) |
O1—La2ix | 6.27 (3) | O5—O2xi | 3.40 (6) |
O1—La1xxx | 6.30 (3) | O5—O3viii | 2.77 (9) |
O1—La1xxvi | 6.30 (3) | O5—O3ix | 3.30 (9) |
O1—O3xxv | 6.04 (8) | O5—O2xvi | 3.42 (7) |
O1—La1xxv | 6.32 (5) | O5—O1xv | 4.15 (7) |
O1—O2viii | 6.54 (6) | O5—O2xv | 4.15 (6) |
O1—O2vii | 6.74 (6) | O6—Ga4xiv | 1.84 (7) |
O1—O3xxxi | 6.88 (7) | O6—Taxviii | 2.00 (5) |
O1—O3xxxii | 6.80 (10) | O6—Ga1xviii | 2.00 (5) |
O1—O2xviii | 6.71 (5) | O6—La1i | 2.28 (6) |
O1—O3xxii | 6.72 (9) | O6—O2xi | 2.95 (7) |
O2—Ga4xx | 1.84 (3) | O6—O1xvi | 2.83 (8) |
O2—Ga2xxiv | 1.82 (4) | O6—O2xli | 3.52 (8) |
O2—La1xx | 2.23 (4) | O6—O2xvi | 3.29 (6) |
O2—O7 | 3.05 (6) | O6—O1xviii | 4.36 (8) |
O2—O4 | 2.49 (7) | O6—O3viii | 4.55 (9) |
O2—O5x | 3.40 (6) | O6—O3xxxi | 4.78 (10) |
O2—O6x | 2.95 (7) | O7—Ga4xx | 1.78 (5) |
O2—O3xxiv | 2.43 (8) | O7—Tax | 1.98 (4) |
O2—O4xxiv | 3.23 (6) | O7—Ga1x | 1.98 (4) |
O2—La1xxviii | 3.54 (4) | O7—O3viii | 3.97 (8) |
O2—O1xxiv | 2.88 (5) | O7—O1vii | 4.19 (6) |
O2—O1xxv | 3.32 (5) | O7—O2viii | 4.05 (6) |
O2—O6xxvii | 3.52 (8) | O7—O3ix | 4.88 (7) |
O2—Tax | 4.05 (4) | O7—O2vii | 4.92 (6) |
O2—Ga1x | 4.05 (4) |
Symmetry codes: (i) −x+1, y, −z+1; (ii) −x, y, −z+1; (iii) x−1, y−1/2, z+1/2; (iv) x, y−1/2, z+1/2; (v) −x, y−1, −z+1; (vi) x, y, z+1; (vii) −x, y, −z; (viii) −x+1, y, −z; (ix) x−1, y, z; (x) x, y+1, z; (xi) x, y−1, z; (xii) −x, y−1, −z; (xiii) x, y, z−1; (xiv) x, y−1/2, z−1/2; (xv) −x, y−1/2, −z+1/2; (xvi) −x+1, y−1/2, −z+1/2; (xvii) x−1, y−1/2, z−1/2; (xviii) x+1, y, z; (xix) x+1, y+1/2, z−1/2; (xx) x, y+1/2, z−1/2; (xxi) −x+1, y−1, −z; (xxii) x, y+1/2, z+1/2; (xxiii) x+1, y+1/2, z+1/2; (xxiv) −x+1, y+1/2, −z+1/2; (xxv) −x, y+1/2, −z+1/2; (xxvi) x−1, y+1/2, z−1/2; (xxvii) x−1, y+1, z; (xxviii) −x, y+1, −z+1; (xxix) x−1, y−1, z; (xxx) −x−1, y, −z+1; (xxxi) −x+2, y, −z; (xxxii) x−1, y+1/2, z+1/2; (xxxiii) −x+1, y+1, −z+1; (xxxiv) x+1, y+1, z; (xxxv) −x+1, y+1, −z; (xxxvi) −x+2, y+1/2, −z+1/2; (xxxvii) −x+2, y+1, −z; (xxxviii) −x, y+1, −z; (xxxix) x+1, y, z−1; (xl) −x+2, y−1/2, −z+1/2; (xli) x+1, y−1, z; (xlii) x+1, y−1/2, z−1/2; (xliii) −x+2, y−1, −z. |
Ga5.54La3O14Ta0.46 | V = 268.3 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 7.872 Å | Dx = 6.872 Mg m−3 |
b = 7.872 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 4.999 Å | µ = 15.88 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 36.0°, θmin = 2.4° |
841 measured reflections | h = −15→15 |
841 independent reflections | k = −9→9 |
821 reflections with I > 2σ(I) | l = −8→8 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.083 | (Δ/σ)max < 0.001 |
wR(F2) = 0.249 | Δρmax = 4.43 e Å−3 |
S = 1.64 | Δρmin = −4.20 e Å−3 |
841 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
33 parameters | Extinction coefficient: 0.003 (8) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.22 (16) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 268.3 Å3 |
?, ? | Z = 1 |
a = 7.872 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 7.872 Å | µ = 15.88 mm−1 |
c = 4.999 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
841 measured reflections | 821 reflections with I > 2σ(I) |
841 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.083 | 0 restraints |
wR(F2) = 0.249 | Δρmax = 4.43 e Å−3 |
S = 1.64 | Δρmin = −4.20 e Å−3 |
841 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
33 parameters | Absolute structure parameter: −0.22 (16) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4382 (3) | 0.0000 | 0.0000 | 0.0291 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0313 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0313 (6) | 0.50 |
Ga2 | 0.6667 | 0.3333 | −0.5121 (9) | 0.0275 (7) | |
Ga3 | 0.0000 | −0.2340 (4) | −0.5000 | 0.0253 (5) | |
O1 | 0.6667 | 0.3333 | −0.167 (5) | 0.025 (3)* | |
O2 | 0.169 (4) | −0.279 (5) | −0.291 (7) | 0.048 (8)* | 0.70 (4) |
O21 | 0.093 (5) | −0.400 (5) | −0.384 (8) | 0.019 (7)* | 0.30 (4) |
O3 | 0.227 (4) | 0.076 (4) | −0.242 (4) | 0.061 (6)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0386 (6) | 0.0198 (5) | 0.0226 (8) | 0.0099 (3) | 0.0019 (2) | 0.0038 (5) |
Ga1 | 0.0407 (10) | 0.0407 (10) | 0.0125 (16) | 0.0203 (5) | 0.000 | 0.000 |
Ta | 0.0407 (10) | 0.0407 (10) | 0.0125 (16) | 0.0203 (5) | 0.000 | 0.000 |
Ga2 | 0.0265 (9) | 0.0265 (9) | 0.029 (2) | 0.0133 (4) | 0.000 | 0.000 |
Ga3 | 0.0311 (12) | 0.0270 (9) | 0.0191 (15) | 0.0155 (6) | 0.0041 (9) | 0.0021 (4) |
La—O21i | 2.22 (4) | Ta—Ga3viii | 3.1050 (18) |
La—O21ii | 2.22 (4) | Ta—Ga3v | 3.1050 (18) |
La—O3iii | 2.36 (2) | Ga2—O2xiii | 1.84 (3) |
La—O3 | 2.36 (2) | Ga2—O2xiv | 1.84 (3) |
La—O1 | 2.470 (9) | Ga2—O2xv | 1.84 (3) |
La—O1iv | 2.470 (9) | Ga2—O1 | 1.72 (3) |
La—O2iii | 2.60 (3) | Ga2—O21xiii | 1.77 (4) |
La—O2 | 2.60 (3) | Ga2—O21xiv | 1.77 (4) |
La—O2ii | 2.43 (4) | Ga2—O21xv | 1.77 (4) |
La—O2i | 2.43 (4) | Ga2—Laxvi | 3.369 (3) |
La—Ga2v | 3.369 (3) | Ga2—Laxvii | 3.369 (3) |
La—Ga2vi | 3.369 (3) | Ga2—Laxv | 3.369 (3) |
Ga1—O3vii | 1.98 (2) | Ga2—Laii | 3.458 (3) |
Ga1—O3viii | 1.98 (2) | Ga3—O21xviii | 1.88 (4) |
Ga1—O3 | 1.98 (2) | Ga3—O21 | 1.88 (4) |
Ga1—O3ix | 1.98 (2) | Ga3—O3xiv | 1.77 (2) |
Ga1—O3x | 1.98 (2) | Ga3—O3ix | 1.77 (2) |
Ga1—O3iii | 1.98 (2) | Ga3—O2 | 1.86 (3) |
Ga1—Laviii | 3.450 (2) | Ga3—O2xviii | 1.86 (3) |
Ga1—Laix | 3.450 (2) | Ga3—Taxvii | 3.1050 (18) |
Ta—O3vii | 1.98 (2) | Ga3—Lavi | 3.592 (3) |
Ta—O3viii | 1.98 (2) | Ga3—Laiv | 3.592 (3) |
Ta—O3 | 1.98 (2) | O1—Laii | 2.470 (9) |
Ta—O3ix | 1.98 (2) | O1—Laxix | 2.470 (9) |
Ta—O3x | 1.98 (2) | O2—O21 | 0.95 (5) |
Ta—O3iii | 1.98 (2) | O2—Ga2vi | 1.84 (3) |
Ta—Ga3xi | 3.1050 (18) | O2—Laiv | 2.43 (4) |
Ta—Ga3vii | 3.1050 (18) | O21—Ga2vi | 1.77 (4) |
Ta—Ga3xii | 3.1050 (18) | O21—Laiv | 2.22 (4) |
Ta—Ga3 | 3.1050 (18) | O3—Ga3vii | 1.77 (2) |
O21i—La—O21ii | 131.4 (19) | Ga3vii—Ta—Ga3viii | 145.49 (4) |
O21i—La—O3iii | 136.3 (11) | Ga3xii—Ta—Ga3viii | 61.84 (7) |
O21ii—La—O3iii | 87.7 (11) | Ga3—Ta—Ga3viii | 145.49 (4) |
O21i—La—O3 | 87.7 (11) | O3vii—Ta—Ga3v | 159.2 (7) |
O21ii—La—O3 | 136.3 (11) | O3viii—Ta—Ga3v | 87.3 (7) |
O3iii—La—O3 | 67.7 (11) | O3—Ta—Ga3v | 113.7 (7) |
O21i—La—O1 | 83.6 (10) | O3ix—Ta—Ga3v | 97.8 (7) |
O21ii—La—O1 | 87.1 (11) | O3x—Ta—Ga3v | 54.6 (7) |
O3iii—La—O1 | 122.6 (7) | O3iii—Ta—Ga3v | 32.1 (7) |
O3—La—O1 | 77.8 (7) | Ga3xi—Ta—Ga3v | 145.49 (4) |
O21i—La—O1iv | 87.1 (11) | Ga3vii—Ta—Ga3v | 145.49 (4) |
O21ii—La—O1iv | 83.6 (10) | Ga3xii—Ta—Ga3v | 61.84 (7) |
O3iii—La—O1iv | 77.8 (7) | Ga3—Ta—Ga3v | 107.22 (9) |
O3—La—O1iv | 122.6 (7) | Ga3viii—Ta—Ga3v | 61.84 (7) |
O1—La—O1iv | 157.29 (12) | O2xiii—Ga2—O2xiv | 94.1 (15) |
O21i—La—O2iii | 148.7 (13) | O2xiii—Ga2—O2xv | 94.1 (15) |
O21ii—La—O2iii | 57.9 (11) | O2xiv—Ga2—O2xv | 94.1 (15) |
O3iii—La—O2iii | 63.1 (9) | O2xiii—Ga2—O1 | 122.3 (11) |
O3—La—O2iii | 78.5 (9) | O2xiv—Ga2—O1 | 122.3 (11) |
O1—La—O2iii | 66.1 (8) | O2xv—Ga2—O1 | 122.3 (11) |
O1iv—La—O2iii | 124.0 (9) | O2xiii—Ga2—O21xiii | 30.6 (15) |
O21i—La—O2 | 57.9 (11) | O2xiv—Ga2—O21xiii | 122.6 (16) |
O21ii—La—O2 | 148.7 (13) | O2xv—Ga2—O21xiii | 81.5 (15) |
O3iii—La—O2 | 78.5 (9) | O1—Ga2—O21xiii | 107.0 (13) |
O3—La—O2 | 63.1 (9) | O2xiii—Ga2—O21xiv | 81.5 (15) |
O1—La—O2 | 124.0 (9) | O2xiv—Ga2—O21xiv | 30.6 (15) |
O1iv—La—O2 | 66.1 (8) | O2xv—Ga2—O21xiv | 122.6 (16) |
O2iii—La—O2 | 133.8 (12) | O1—Ga2—O21xiv | 107.0 (13) |
O21i—La—O2ii | 113.0 (12) | O21xiii—Ga2—O21xiv | 111.8 (12) |
O21ii—La—O2ii | 23.1 (12) | O2xiii—Ga2—O21xv | 122.6 (16) |
O3iii—La—O2ii | 109.3 (10) | O2xiv—Ga2—O21xv | 81.5 (15) |
O3—La—O2ii | 137.6 (9) | O2xv—Ga2—O21xv | 30.6 (15) |
O1—La—O2ii | 68.9 (8) | O1—Ga2—O21xv | 107.0 (13) |
O1iv—La—O2ii | 96.1 (7) | O21xiii—Ga2—O21xv | 111.8 (12) |
O2iii—La—O2ii | 64.5 (13) | O21xiv—Ga2—O21xv | 111.8 (12) |
O2—La—O2ii | 159.2 (4) | O2xiii—Ga2—Laxvi | 50.1 (10) |
O21i—La—O2i | 23.1 (12) | O2xiv—Ga2—Laxvi | 44.5 (11) |
O21ii—La—O2i | 113.0 (12) | O2xv—Ga2—Laxvi | 101.2 (11) |
O3iii—La—O2i | 137.6 (9) | O1—Ga2—Laxvi | 136.38 (5) |
O3—La—O2i | 109.3 (10) | O21xiii—Ga2—Laxvi | 80.0 (12) |
O1—La—O2i | 96.1 (7) | O21xiv—Ga2—Laxvi | 36.7 (13) |
O1iv—La—O2i | 68.9 (8) | O21xv—Ga2—Laxvi | 109.8 (13) |
O2iii—La—O2i | 159.2 (4) | O2xiii—Ga2—Laxvii | 101.2 (11) |
O2—La—O2i | 64.5 (13) | O2xiv—Ga2—Laxvii | 50.1 (10) |
O2ii—La—O2i | 99.9 (14) | O2xv—Ga2—Laxvii | 44.5 (11) |
O21i—La—Ga2v | 139.5 (9) | O1—Ga2—Laxvii | 136.38 (5) |
O21ii—La—Ga2v | 28.5 (9) | O21xiii—Ga2—Laxvii | 109.8 (13) |
O3iii—La—Ga2v | 84.1 (6) | O21xiv—Ga2—Laxvii | 80.0 (12) |
O3—La—Ga2v | 110.1 (6) | O21xv—Ga2—Laxvii | 36.7 (13) |
O1—La—Ga2v | 66.2 (6) | Laxvi—Ga2—Laxvii | 73.37 (8) |
O1iv—La—Ga2v | 110.3 (5) | O2xiii—Ga2—Laxv | 44.5 (11) |
O2iii—La—Ga2v | 32.8 (6) | O2xiv—Ga2—Laxv | 101.2 (11) |
O2—La—Ga2v | 162.6 (7) | O2xv—Ga2—Laxv | 50.1 (10) |
O2ii—La—Ga2v | 32.0 (7) | O1—Ga2—Laxv | 136.38 (5) |
O2i—La—Ga2v | 131.4 (7) | O21xiii—Ga2—Laxv | 36.7 (13) |
O21i—La—Ga2vi | 28.5 (9) | O21xiv—Ga2—Laxv | 109.8 (13) |
O21ii—La—Ga2vi | 139.5 (9) | O21xv—Ga2—Laxv | 80.0 (12) |
O3iii—La—Ga2vi | 110.1 (6) | Laxvi—Ga2—Laxv | 73.37 (8) |
O3—La—Ga2vi | 84.1 (6) | Laxvii—Ga2—Laxv | 73.37 (8) |
O1—La—Ga2vi | 110.3 (5) | O2xiii—Ga2—La | 164.2 (11) |
O1iv—La—Ga2vi | 66.2 (6) | O2xiv—Ga2—La | 98.5 (11) |
O2iii—La—Ga2vi | 162.6 (7) | O2xv—Ga2—La | 94.4 (10) |
O2—La—Ga2vi | 32.8 (6) | O1—Ga2—La | 42.23 (5) |
O2ii—La—Ga2vi | 131.4 (7) | O21xiii—Ga2—La | 138.9 (12) |
O2i—La—Ga2vi | 32.0 (7) | O21xiv—Ga2—La | 104.8 (12) |
Ga2v—La—Ga2vi | 163.40 (7) | O21xv—Ga2—La | 69.1 (13) |
O3vii—Ga1—O3viii | 83.1 (14) | Laxvi—Ga2—La | 140.164 (6) |
O3vii—Ga1—O3 | 86.7 (10) | Laxvii—Ga2—La | 94.151 (11) |
O3viii—Ga1—O3 | 106.3 (14) | Laxv—Ga2—La | 140.163 (6) |
O3vii—Ga1—O3ix | 86.7 (10) | O2xiii—Ga2—Laii | 94.4 (10) |
O3viii—Ga1—O3ix | 162.9 (15) | O2xiv—Ga2—Laii | 164.2 (11) |
O3—Ga1—O3ix | 86.7 (10) | O2xv—Ga2—Laii | 98.5 (11) |
O3vii—Ga1—O3x | 106.3 (14) | O1—Ga2—Laii | 42.23 (5) |
O3viii—Ga1—O3x | 86.7 (10) | O21xiii—Ga2—Laii | 69.1 (13) |
O3—Ga1—O3x | 162.9 (15) | O21xiv—Ga2—Laii | 138.9 (12) |
O3ix—Ga1—O3x | 83.1 (14) | O21xv—Ga2—Laii | 104.8 (12) |
O3vii—Ga1—O3iii | 162.9 (15) | Laxvi—Ga2—Laii | 140.164 (6) |
O3viii—Ga1—O3iii | 86.7 (10) | Laxvii—Ga2—Laii | 140.163 (6) |
O3—Ga1—O3iii | 83.1 (14) | Laxv—Ga2—Laii | 94.151 (10) |
O3ix—Ga1—O3iii | 106.3 (14) | La—Ga2—Laii | 71.19 (8) |
O3x—Ga1—O3iii | 86.7 (10) | O21xviii—Ga3—O21 | 54 (2) |
O3vii—Ga1—Laviii | 41.5 (7) | O21xviii—Ga3—O3xiv | 107.3 (15) |
O3viii—Ga1—Laviii | 41.5 (7) | O21—Ga3—O3xiv | 110.9 (14) |
O3—Ga1—Laviii | 98.6 (8) | O21xviii—Ga3—O3ix | 110.9 (14) |
O3ix—Ga1—Laviii | 126.9 (7) | O21—Ga3—O3ix | 107.3 (15) |
O3x—Ga1—Laviii | 98.6 (8) | O3xiv—Ga3—O3ix | 136.9 (16) |
O3iii—Ga1—Laviii | 126.9 (7) | O21xviii—Ga3—O2 | 84.0 (16) |
O3vii—Ga1—Laix | 98.6 (8) | O21—Ga3—O2 | 29.6 (14) |
O3viii—Ga1—Laix | 126.9 (7) | O3xiv—Ga3—O2 | 104.4 (14) |
O3—Ga1—Laix | 126.8 (7) | O3ix—Ga3—O2 | 98.8 (13) |
O3ix—Ga1—Laix | 41.5 (7) | O21xviii—Ga3—O2xviii | 29.6 (14) |
O3x—Ga1—Laix | 41.5 (7) | O21—Ga3—O2xviii | 84.0 (16) |
O3iii—Ga1—Laix | 98.6 (8) | O3xiv—Ga3—O2xviii | 98.8 (13) |
Laviii—Ga1—Laix | 120.0 | O3ix—Ga3—O2xviii | 104.4 (14) |
O3vii—Ga1—La | 126.9 (7) | O2—Ga3—O2xviii | 114 (2) |
O3viii—Ga1—La | 98.6 (8) | O21xviii—Ga3—Taxvii | 106.2 (12) |
O3—Ga1—La | 41.5 (7) | O21—Ga3—Taxvii | 140.9 (12) |
O3ix—Ga1—La | 98.6 (8) | O3xiv—Ga3—Taxvii | 36.6 (8) |
O3x—Ga1—La | 126.9 (7) | O3ix—Ga3—Taxvii | 111.5 (8) |
O3iii—Ga1—La | 41.5 (7) | O2—Ga3—Taxvii | 141.0 (10) |
Laviii—Ga1—La | 120.0 | O2xviii—Ga3—Taxvii | 82.7 (10) |
Laix—Ga1—La | 120.0 | O21xviii—Ga3—Ta | 140.9 (12) |
O3vii—Ta—O3viii | 83.1 (14) | O21—Ga3—Ta | 106.2 (12) |
O3vii—Ta—O3 | 86.7 (10) | O3xiv—Ga3—Ta | 111.5 (8) |
O3viii—Ta—O3 | 106.3 (14) | O3ix—Ga3—Ta | 36.6 (8) |
O3vii—Ta—O3ix | 86.7 (10) | O2—Ga3—Ta | 82.7 (10) |
O3viii—Ta—O3ix | 162.9 (15) | O2xviii—Ga3—Ta | 141.0 (10) |
O3—Ta—O3ix | 86.7 (10) | Taxvii—Ga3—Ta | 107.22 (9) |
O3vii—Ta—O3x | 106.3 (14) | O21xviii—Ga3—Lavi | 31.4 (12) |
O3viii—Ta—O3x | 86.7 (10) | O21—Ga3—Lavi | 64.9 (12) |
O3—Ta—O3x | 162.9 (15) | O3xiv—Ga3—Lavi | 76.0 (8) |
O3ix—Ta—O3x | 83.1 (14) | O3ix—Ga3—Lavi | 140.3 (8) |
O3vii—Ta—O3iii | 162.9 (15) | O2—Ga3—Lavi | 89.8 (10) |
O3viii—Ta—O3iii | 86.7 (10) | O2xviii—Ga3—Lavi | 38.4 (10) |
O3—Ta—O3iii | 83.1 (14) | Taxvii—Ga3—Lavi | 82.30 (2) |
O3ix—Ta—O3iii | 106.3 (14) | Ta—Ga3—Lavi | 170.48 (8) |
O3x—Ta—O3iii | 86.7 (10) | O21xviii—Ga3—Laiv | 64.9 (12) |
O3vii—Ta—Ga3xi | 32.1 (7) | O21—Ga3—Laiv | 31.4 (12) |
O3viii—Ta—Ga3xi | 113.7 (7) | O3xiv—Ga3—Laiv | 140.3 (8) |
O3—Ta—Ga3xi | 87.3 (7) | O3ix—Ga3—Laiv | 76.0 (8) |
O3ix—Ta—Ga3xi | 54.6 (7) | O2—Ga3—Laiv | 38.4 (10) |
O3x—Ta—Ga3xi | 97.8 (7) | O2xviii—Ga3—Laiv | 89.8 (10) |
O3iii—Ta—Ga3xi | 159.2 (7) | Taxvii—Ga3—Laiv | 170.48 (8) |
O3vii—Ta—Ga3vii | 54.6 (7) | Ta—Ga3—Laiv | 82.30 (2) |
O3viii—Ta—Ga3vii | 97.8 (7) | Lavi—Ga3—Laiv | 88.18 (8) |
O3—Ta—Ga3vii | 32.1 (7) | Ga2—O1—La | 109.8 (6) |
O3ix—Ta—Ga3vii | 87.3 (7) | Ga2—O1—Laii | 109.8 (6) |
O3x—Ta—Ga3vii | 159.2 (7) | La—O1—Laii | 109.1 (6) |
O3iii—Ta—Ga3vii | 113.7 (7) | Ga2—O1—Laxix | 109.8 (6) |
Ga3xi—Ta—Ga3vii | 61.84 (7) | La—O1—Laxix | 109.1 (6) |
O3vii—Ta—Ga3xii | 113.7 (7) | Laii—O1—Laxix | 109.1 (6) |
O3viii—Ta—Ga3xii | 32.1 (7) | O21—O2—Ga2vi | 71 (3) |
O3—Ta—Ga3xii | 97.8 (7) | O21—O2—Ga3 | 76 (3) |
O3ix—Ta—Ga3xii | 159.2 (7) | Ga2vi—O2—Ga3 | 113.5 (19) |
O3x—Ta—Ga3xii | 87.3 (7) | O21—O2—La | 163 (3) |
O3iii—Ta—Ga3xii | 54.6 (7) | Ga2vi—O2—La | 97.2 (11) |
Ga3xi—Ta—Ga3xii | 145.49 (4) | Ga3—O2—La | 120.8 (14) |
Ga3vii—Ta—Ga3xii | 107.22 (9) | O21—O2—Laiv | 66 (3) |
O3vii—Ta—Ga3 | 87.3 (7) | Ga2vi—O2—Laiv | 103.5 (14) |
O3viii—Ta—Ga3 | 159.2 (7) | Ga3—O2—Laiv | 113.2 (13) |
O3—Ta—Ga3 | 54.6 (7) | La—O2—Laiv | 106.2 (13) |
O3ix—Ta—Ga3 | 32.1 (7) | O2—O21—Ga3 | 74 (3) |
O3x—Ta—Ga3 | 113.7 (7) | O2—O21—Ga2vi | 79 (3) |
O3iii—Ta—Ga3 | 97.8 (7) | Ga3—O21—Ga2vi | 116 (2) |
Ga3xi—Ta—Ga3 | 61.84 (7) | O2—O21—Laiv | 91 (4) |
Ga3vii—Ta—Ga3 | 61.84 (7) | Ga3—O21—Laiv | 122.5 (19) |
Ga3xii—Ta—Ga3 | 145.49 (4) | Ga2vi—O21—Laiv | 114.8 (18) |
O3vii—Ta—Ga3viii | 97.8 (7) | Ga3vii—O3—Ta | 111.3 (13) |
O3viii—Ta—Ga3viii | 54.6 (7) | Ga3vii—O3—Ga1 | 111.3 (13) |
O3—Ta—Ga3viii | 159.2 (7) | Ta—O3—Ga1 | 0.0 |
O3ix—Ta—Ga3viii | 113.7 (7) | Ga3vii—O3—La | 140.3 (13) |
O3x—Ta—Ga3viii | 32.1 (7) | Ta—O3—La | 104.6 (10) |
O3iii—Ta—Ga3viii | 87.3 (7) | Ga1—O3—La | 104.6 (10) |
Ga3xi—Ta—Ga3viii | 107.22 (9) |
Symmetry codes: (i) −x+y+1, −x, z; (ii) y+1, x, −z; (iii) x−y, −y, −z; (iv) y, x−1, −z; (v) x, y, z+1; (vi) y, x−1, −z−1; (vii) −y, x−y, z; (viii) y, x, −z; (ix) −x+y, −x, z; (x) −x, −x+y, −z; (xi) y, x, −z−1; (xii) −y, x−y, z+1; (xiii) −x+1, −x+y+1, −z−1; (xiv) x−y, −y, −z−1; (xv) y+1, x, −z−1; (xvi) −x+y+1, −x+1, z−1; (xvii) x, y, z−1; (xviii) −x, −x+y, −z−1; (xix) −x+y+1, −x+1, z. |
Ga5.50La3Nb0.50O14 | V = 262.0 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.783 Å | Dx = 6.786 Mg m−3 |
b = 7.783 Å | ? radiation, λ = 0.54920 Å |
c = 4.994 Å | µ = 15.41 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 32.9°, θmin = 3.2° |
305 measured reflections | h = −12→10 |
305 independent reflections | k = −9→8 |
286 reflections with I > 2σ(I) | l = −6→8 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.090 | (Δ/σ)max < 0.001 |
wR(F2) = 0.241 | Δρmax = 2.57 e Å−3 |
S = 1.78 | Δρmin = −1.94 e Å−3 |
305 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
28 parameters | Extinction coefficient: 0.011 (13) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.1 (3) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 262.0 Å3 |
?, ? | Z = 1 |
a = 7.783 Å | ? radiation, λ = 0.54920 Å |
b = 7.783 Å | µ = 15.41 mm−1 |
c = 4.994 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
305 measured reflections | 286 reflections with I > 2σ(I) |
305 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.090 | 0 restraints |
wR(F2) = 0.241 | Δρmax = 2.57 e Å−3 |
S = 1.78 | Δρmin = −1.94 e Å−3 |
305 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
28 parameters | Absolute structure parameter: −0.1 (3) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4390 (5) | 0.0000 | 0.0000 | 0.0336 (14) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.035 (3) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.4925 (17) | 0.037 (2) | |
Ga3 | 0.7650 (8) | 0.0000 | 0.5000 | 0.0286 (17) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.035 (3) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.168 (8) | 0.018 (8)* | |
O2 | 0.721 (8) | 0.160 (6) | 0.332 (8) | 0.081 (15)* | |
O3 | 0.154 (7) | −0.074 (7) | 0.235 (6) | 0.071 (12)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.041 (2) | 0.0202 (18) | 0.032 (2) | 0.0101 (9) | 0.0042 (8) | 0.0084 (15) |
Ga1 | 0.047 (4) | 0.047 (4) | 0.012 (5) | 0.023 (2) | 0.000 | 0.000 |
Ga2 | 0.047 (4) | 0.047 (4) | 0.018 (4) | 0.0234 (18) | 0.000 | 0.000 |
Ga3 | 0.027 (2) | 0.046 (4) | 0.020 (3) | 0.023 (2) | −0.0063 (12) | −0.013 (2) |
Nb | 0.047 (4) | 0.047 (4) | 0.012 (5) | 0.023 (2) | 0.000 | 0.000 |
La—O3i | 2.31 (5) | O2—O3xviii | 3.26 (5) |
La—O3 | 2.31 (5) | O2—Nbxxii | 3.42 (5) |
La—O1 | 2.445 (14) | O2—Ga1xxii | 3.42 (5) |
La—O1ii | 2.445 (14) | O2—Ga2v | 3.61 (5) |
La—O2i | 2.53 (5) | O2—O1ii | 3.60 (5) |
La—O2 | 2.53 (5) | O2—O3 | 3.87 (7) |
La—O2ii | 2.73 (5) | O2—Laxiv | 3.84 (4) |
La—O2iii | 2.73 (5) | O2—Ga3xliii | 3.83 (5) |
La—Ga2 | 3.365 (6) | O2—O2i | 3.95 (8) |
La—Ga2ii | 3.365 (6) | O2—Laxvii | 3.98 (4) |
La—Ga2iv | 3.420 (6) | O2—O3xvi | 4.16 (7) |
La—Ga2v | 3.420 (6) | O2—Ga3iii | 4.19 (5) |
Ga1—O3 | 1.96 (4) | O2—Ga3xvii | 4.17 (4) |
Ga1—O3vi | 1.96 (4) | O2—Laiii | 4.24 (4) |
Ga1—O3i | 1.96 (4) | O2—O2xvii | 4.32 (3) |
Ga1—O3vii | 1.96 (4) | O2—O2v | 4.32 (3) |
Ga1—O3viii | 1.96 (4) | O2—O3xxi | 4.21 (6) |
Ga1—O3ix | 1.96 (4) | O2—O2xliv | 4.12 (10) |
Ga1—Lavi | 3.417 (4) | O2—O3i | 4.54 (6) |
Ga1—Laix | 3.417 (4) | O2—Ga3iv | 4.40 (4) |
Ga1—O2x | 3.42 (5) | O2—Ga2iv | 4.49 (4) |
Ga1—O2xi | 3.42 (5) | O2—Laxx | 4.50 (4) |
Ga1—O2xii | 3.42 (5) | O2—Nbxxiii | 4.48 (4) |
Ga2—O2 | 1.79 (4) | O2—Ga1xxiii | 4.48 (4) |
Ga2—O2xiii | 1.79 (4) | O2—Ga2xvii | 4.50 (5) |
Ga2—O2iii | 1.79 (4) | O2—O1xviii | 4.49 (5) |
Ga2—O1xiv | 1.69 (4) | O2—O3xxxvii | 4.59 (7) |
Ga2—O3xv | 3.27 (5) | O2—Ga3xlv | 4.64 (5) |
Ga2—O3xvi | 3.27 (5) | O2—O3xxii | 4.59 (7) |
Ga2—O3xvii | 3.27 (5) | O2—O3xv | 4.86 (7) |
Ga2—O1 | 3.30 (4) | O2—Ga3v | 4.94 (5) |
Ga2—Laiii | 3.365 (6) | O2—O3xlvi | 4.83 (7) |
Ga2—Laxviii | 3.365 (6) | O2—O2iv | 4.9940 |
Ga2—Laxix | 3.420 (6) | O2—O2xiv | 4.9940 |
Ga3—O2 | 1.67 (4) | O2—O2xv | 5.18 (7) |
Ga3—O2xvi | 1.67 (4) | O2—O2xxi | 5.18 (7) |
Ga3—O3xx | 1.80 (4) | O2—Laxix | 5.13 (4) |
Ga3—O3xvii | 1.80 (4) | O2—O3iii | 5.18 (5) |
Ga3—O3xiii | 2.53 (4) | O2—O3x | 5.20 (7) |
Ga3—O3xxi | 2.53 (4) | O2—O2xviii | 5.18 (5) |
Ga3—Nbxxii | 3.095 (4) | O2—O2ii | 5.18 (5) |
Ga3—Nbxxiii | 3.095 (4) | O2—O3xlvii | 5.17 (6) |
Ga3—O1ii | 3.47 (2) | O2—O2xxix | 5.01 (9) |
Ga3—O1xiv | 3.47 (2) | O2—O3xxvii | 5.20 (7) |
Ga3—Laxiv | 3.560 (6) | O2—O3xlviii | 5.24 (6) |
Nb—O3 | 1.96 (4) | O2—O3vii | 5.34 (7) |
Nb—O3vi | 1.96 (4) | O2—O3xlii | 5.17 (7) |
Nb—O3i | 1.96 (4) | O2—Laxlviii | 5.35 (4) |
Nb—O3vii | 1.96 (4) | O2—O1v | 5.45 (5) |
Nb—O3viii | 1.96 (4) | O2—O2xliii | 5.19 (8) |
Nb—O3ix | 1.96 (4) | O2—O2xlix | 5.19 (8) |
Nb—Ga3xxiv | 3.095 (4) | O2—Ga2ii | 5.41 (4) |
Nb—Ga3xxv | 3.095 (4) | O2—O2xxvi | 5.71 (4) |
Nb—Ga3ii | 3.095 (4) | O2—O2xxv | 5.71 (4) |
Nb—Ga3iii | 3.095 (4) | O2—O2xlvii | 5.71 (4) |
Nb—Ga3xii | 3.095 (4) | O2—O2xix | 5.71 (4) |
Nb—Ga3v | 3.095 (4) | O2—Ga3xxxii | 5.59 (5) |
O1—Ga2iv | 1.69 (4) | O2—Laii | 5.85 (5) |
O1—Laiii | 2.445 (14) | O2—O3xiv | 5.93 (6) |
O1—Laxviii | 2.445 (14) | O2—O2x | 5.92 (7) |
O1—O2 | 2.97 (5) | O2—O2xxxvii | 5.92 (7) |
O1—O2xiii | 2.97 (5) | O2—O2l | 6.06 (8) |
O1—O2iii | 2.97 (5) | O2—O2xx | 6.06 (8) |
O1—O2xxvi | 2.97 (5) | O2—Laxliii | 5.90 (5) |
O1—O2xxv | 2.97 (5) | O2—O1vi | 6.10 (4) |
O1—O2iv | 2.97 (5) | O2—O1xvii | 6.08 (6) |
O1—O3x | 2.99 (5) | O3—Ga3v | 1.80 (4) |
O1—O3i | 2.99 (5) | O3—O3i | 2.56 (7) |
O1—O3xviii | 2.99 (5) | O3—Ga3iii | 2.53 (4) |
O1—Ga3xviii | 3.47 (2) | O3—O2iii | 2.57 (7) |
O1—Ga3xxv | 3.47 (2) | O3—O2v | 2.70 (5) |
O1—Ga3iv | 3.47 (2) | O3—O2l | 2.70 (5) |
O1—O2xviii | 3.60 (5) | O3—O3ix | 2.72 (9) |
O1—O2x | 3.60 (5) | O3—O3vii | 2.72 (9) |
O1—O2i | 3.60 (5) | O3—O3xvi | 2.83 (6) |
O1—O3iii | 4.17 (5) | O3—O1ii | 2.99 (5) |
O1—O3 | 4.17 (5) | O3—O3viii | 3.14 (8) |
O1—O3xiii | 4.17 (5) | O3—Ga2v | 3.27 (5) |
O1—Ga3xvii | 4.52 (3) | O3—O2ii | 3.26 (5) |
O1—Ga3iii | 4.52 (3) | O3—O3li | 3.36 (8) |
O1—Ga1xxvii | 4.571 (8) | O3—Laii | 3.55 (4) |
O1—Nbxxvii | 4.571 (8) | O3—Ga3xii | 3.61 (5) |
O1—Ga1xxii | 4.571 (8) | O3—Ga3ii | 3.87 (3) |
O1—Nbxxii | 4.571 (8) | O3—O3vi | 3.87 (9) |
O1—O2xxviii | 4.49 (5) | O3—O2xvi | 4.16 (7) |
O1—O2xxix | 4.49 (5) | O3—O3xxxviii | 4.06 (8) |
O1—O2ii | 4.49 (5) | O3—Ga1xiv | 4.13 (3) |
O1—O3xxvii | 4.71 (5) | O3—Nbxiv | 4.13 (3) |
O1—O3vii | 4.71 (5) | O3—Laix | 4.20 (5) |
O1—O3xx | 4.71 (5) | O3—Ga3xxv | 4.26 (3) |
O1—O3xxv | 4.71 (5) | O3—O2xv | 4.21 (6) |
O1—O3iv | 4.71 (5) | O3—Laxiv | 4.31 (3) |
O1—O3xxvi | 4.71 (5) | O3—O2i | 4.54 (6) |
O1—O1vi | 4.80 (3) | O3—Ga2lii | 4.45 (4) |
O1—O1xviii | 4.80 (3) | O3—Laiii | 4.50 (4) |
O1—O1ii | 4.80 (3) | O3—Ga2ii | 4.69 (4) |
O1—Laxxv | 4.75 (4) | O3—O2x | 4.59 (7) |
O1—Laiv | 4.75 (4) | O3—O1lii | 4.71 (5) |
O1—Laxxx | 4.75 (4) | O3—O1xiv | 4.71 (5) |
O1—Ga2vi | 4.776 (15) | O3—O2xii | 4.59 (7) |
O1—Ga2xviii | 4.776 (15) | O3—O2xxi | 4.86 (7) |
O1—Ga2ii | 4.776 (15) | O3—Lavi | 4.86 (5) |
O1—O1iv | 4.9940 | O3—O2liii | 4.83 (7) |
O1—O1xiv | 4.9940 | O3—O3iv | 4.9940 |
O1—Ga3xxxi | 5.126 (14) | O3—O3xiv | 4.9940 |
O1—Ga3ii | 5.127 (14) | O3—Ga3xxiv | 4.97 (4) |
O1—Ga3xxxii | 5.127 (14) | O3—O3l | 5.14 (8) |
O1—O3xxxiii | 5.20 (5) | O3—O3xx | 5.14 (8) |
O1—O3xxxiv | 5.20 (5) | O3—Lav | 5.08 (4) |
O1—O3xxxv | 5.20 (5) | O3—O2xiii | 5.18 (5) |
O1—O3xxxvi | 5.22 (5) | O3—O2xxxvii | 5.20 (7) |
O1—O3vi | 5.22 (5) | O3—Ga2iv | 5.21 (4) |
O1—O3xxxvii | 5.22 (5) | O3—O2xxv | 5.17 (6) |
O1—O2xvii | 5.45 (5) | O3—O2lii | 5.20 (7) |
O1—O2xv | 5.45 (5) | O3—O1liv | 5.20 (5) |
O1—O2xvi | 5.45 (5) | O3—O2lv | 5.24 (6) |
O1—O3xv | 5.53 (5) | O3—O1vi | 5.22 (5) |
O1—O3xvii | 5.53 (5) | O3—O2ix | 5.34 (7) |
O1—O3xvi | 5.53 (5) | O3—Laxx | 5.33 (5) |
O1—Ga2xxxviii | 5.62 (3) | O3—O2xi | 5.17 (7) |
O1—Ga2xvii | 5.62 (3) | O3—Ga2xxxviii | 5.39 (4) |
O1—Ga2v | 5.62 (3) | O3—O1v | 5.53 (5) |
O1—O1xxxix | 5.58 (5) | O3—Lalvi | 5.55 (4) |
O1—O1xxx | 5.58 (5) | O3—Ga2lvii | 5.65 (4) |
O1—O1xl | 5.58 (5) | O3—O1lviii | 5.67 (5) |
O1—Laxxvii | 5.707 (6) | O3—O3lix | 5.69 (4) |
O1—Lavi | 5.707 (6) | O3—O3xxxiv | 5.69 (4) |
O1—Laxx | 5.707 (6) | O3—O3lvi | 5.69 (4) |
O1—O3xli | 5.67 (5) | O3—O3lx | 5.69 (4) |
O1—O3viii | 5.67 (5) | O3—Ga3iv | 5.80 (4) |
O1—O3xlii | 5.67 (5) | O3—O3ii | 5.84 (7) |
O1—O2xxxvi | 6.10 (4) | O3—O3xviii | 5.84 (7) |
O2—O2xiii | 2.78 (7) | O3—Laxix | 5.78 (4) |
O2—O2iii | 2.78 (7) | O3—O2iv | 5.93 (6) |
O2—O3xiii | 2.57 (7) | O3—Laxviii | 5.86 (5) |
O2—O2xvi | 2.73 (8) | O3—O3v | 5.96 (7) |
O2—O3xvii | 2.70 (5) | O3—O3xvii | 5.96 (7) |
O2—O3xx | 2.70 (5) | O3—Laxii | 5.99 (5) |
O2—Laxviii | 2.73 (5) | O3—Laxxxviii | 6.06 (4) |
O2—O1xiv | 2.97 (5) |
Symmetry codes: (i) x−y, −y, −z; (ii) y, x−1, −z; (iii) −x+y+1, −x+1, z; (iv) x, y, z−1; (v) y, x−1, −z+1; (vi) y, x, −z; (vii) −y, x−y, z; (viii) −x, −x+y, −z; (ix) −x+y, −x, z; (x) −x+1, −x+y+1, −z; (xi) x−y−1, −y, −z; (xii) x−1, y, z; (xiii) −y+1, x−y, z; (xiv) x, y, z+1; (xv) −x+1, −x+y+1, −z+1; (xvi) x−y, −y, −z+1; (xvii) y+1, x, −z+1; (xviii) y+1, x, −z; (xix) −x+y+1, −x+1, z+1; (xx) −x+y+1, −x, z; (xxi) −x+1, −x+y, −z+1; (xxii) x+1, y, z; (xxiii) x+1, y, z+1; (xxiv) x−1, y, z−1; (xxv) −x+y+1, −x+1, z−1; (xxvi) −y+1, x−y, z−1; (xxvii) x+1, y+1, z; (xxviii) x−y, −y+1, −z; (xxix) −x+2, −x+y+1, −z; (xxx) y+1, x, −z−1; (xxxi) x, y+1, z−1; (xxxii) −x+y+2, −x+1, z−1; (xxxiii) x+1, y+1, z−1; (xxxiv) −y, x−y, z−1; (xxxv) −x+y+1, −x, z−1; (xxxvi) x−y+1, −y+1, −z; (xxxvii) −x+1, −x+y, −z; (xxxviii) y, x, −z+1; (xxxix) y, x, −z−1; (xl) y, x−1, −z−1; (xli) y+1, x+1, −z; (xlii) x−y+1, −y, −z; (xliii) −x+y+2, −x+1, z; (xliv) −x+2, −x+y+1, −z+1; (xlv) y+1, x−1, −z+1; (xlvi) x−y+1, −y, −z+1; (xlvii) −y+1, x−y, z+1; (xlviii) −x+y+1, −x, z+1; (xlix) −y+1, x−y−1, z; (l) −y, x−y−1, z; (li) −x, −x+y, −z+1; (lii) x−1, y−1, z; (liii) x−y−1, −y, −z+1; (liv) x−1, y−1, z+1; (lv) −y, x−y−1, z−1; (lvi) −x+y, −x, z+1; (lvii) x−1, y−1, z−1; (lviii) y−1, x−1, −z; (lix) −x+y, −x, z−1; (lx) −y, x−y, z+1. |
Ga11La6NbO28 | V = 524.0 Å3 |
Mr = 2141.29 | Z = 1 |
?, ? | F(000) = 948 |
a = 4.994 Å | Dx = 6.786 Mg m−3 |
b = 7.783 Å | ? radiation, λ = 0.54920 Å |
c = 13.481 Å | µ = 15.41 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 90° |
Radiation source: fine-focus sealed tube | Rint = 0.055 |
Graphite monochromator | θmax = 36.1°, θmin = 3.2° |
546 measured reflections | h = −8→8 |
393 independent reflections | k = −14→14 |
370 reflections with I > 2σ(I) | l = −16→16 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.075 | (Δ/σ)max = 0.097 |
wR(F2) = 0.196 | Δρmax = 1.56 e Å−3 |
S = 1.57 | Δρmin = −1.50 e Å−3 |
393 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
75 parameters | Extinction coefficient: 0.0007 (11) |
1 restraint | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.1 (3) |
Ga11La6NbO28 | γ = 90° |
Mr = 2141.29 | V = 524.0 Å3 |
?, ? | Z = 1 |
a = 4.994 Å | ? radiation, λ = 0.54920 Å |
b = 7.783 Å | µ = 15.41 mm−1 |
c = 13.481 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
546 measured reflections | 370 reflections with I > 2σ(I) |
393 independent reflections | Rint = 0.055 |
R[F2 > 2σ(F2)] = 0.075 | 1 restraint |
wR(F2) = 0.196 | Δρmax = 1.56 e Å−3 |
S = 1.57 | Δρmin = −1.50 e Å−3 |
393 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
75 parameters | Absolute structure parameter: 0.1 (3) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.0076 (7) | 0.2189 (5) | 0.7792 (3) | 0.0337 (8) | |
La2 | 0.0000 | −0.4384 (8) | 1.0000 | 0.0393 (17) | |
Ga1 | 0.0000 | −0.0088 (17) | 1.0000 | 0.040 (2) | 0.50 |
Nb | 0.0000 | −0.0088 (17) | 1.0000 | 0.040 (2) | 0.50 |
Ga2 | −0.4909 (10) | −0.0018 (16) | 0.6654 (11) | 0.0435 (18) | |
Ga3 | −0.5000 | 0.2362 (9) | 1.0000 | 0.025 (2) | |
Ga4 | 0.4883 (17) | 0.3845 (10) | 0.6160 (7) | 0.0316 (18) | |
O1 | 0.157 (5) | −0.004 (7) | 0.673 (4) | 0.018 (5)* | |
O2 | 0.348 (9) | 0.352 (5) | 0.936 (4) | 0.041 (11)* | |
O3 | 0.296 (9) | 0.445 (5) | 0.736 (4) | 0.041 (13)* | |
O4 | 0.412 (7) | 0.730 (5) | 0.781 (3) | 0.031 (8)* | |
O5 | −0.236 (6) | 0.132 (4) | 0.952 (3) | 0.019 (8)* | |
O6 | 0.235 (7) | 0.029 (4) | 0.871 (3) | 0.020 (9)* | |
O7 | −0.190 (9) | −0.205 (7) | 0.996 (4) | 0.042 (12)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0337 (14) | 0.0258 (12) | 0.042 (2) | 0.0032 (15) | 0.0174 (17) | −0.0082 (16) |
La2 | 0.041 (3) | 0.057 (4) | 0.020 (3) | 0.000 | 0.000 (3) | 0.000 |
Ga1 | 0.018 (3) | 0.040 (4) | 0.062 (6) | 0.000 | 0.031 (4) | 0.000 |
Nb | 0.018 (3) | 0.040 (4) | 0.062 (6) | 0.000 | 0.031 (4) | 0.000 |
Ga2 | 0.024 (3) | 0.038 (3) | 0.069 (6) | −0.002 (4) | 0.008 (4) | 0.000 (6) |
Ga3 | 0.039 (5) | 0.000 (3) | 0.035 (6) | 0.000 | 0.008 (4) | 0.000 |
Ga4 | 0.009 (3) | 0.041 (3) | 0.044 (5) | −0.012 (3) | −0.007 (4) | 0.008 (3) |
La1—O4i | 2.18 (4) | O2—O4ix | 3.29 (7) |
La1—O5 | 2.68 (4) | O2—O4xxiii | 4.97 (7) |
La1—O6 | 2.28 (4) | O2—O4i | 4.88 (7) |
La1—O3 | 2.39 (5) | O2—O4iii | 6.14 (6) |
La1—O1 | 2.39 (5) | O3—Ga2ii | 1.70 (5) |
La1—O1ii | 2.37 (5) | O3—La1ii | 2.58 (4) |
La1—O3i | 2.58 (4) | O3—O4 | 2.37 (6) |
La1—O2 | 2.95 (5) | O3—O4ix | 2.23 (6) |
La1—Ga2 | 3.336 (12) | O3—O4i | 3.92 (6) |
La1—Ga2ii | 3.389 (11) | O4—Ga4xix | 1.91 (4) |
La1—Ga1 | 3.465 (8) | O4—Ga2ii | 1.99 (4) |
La1—Nb | 3.465 (8) | O4—La1ii | 2.18 (4) |
La2—O7iii | 2.05 (5) | O4—O6xvii | 2.77 (5) |
La2—O7 | 2.05 (5) | O4—La2xvii | 3.83 (4) |
La2—O2iv | 2.54 (5) | O4—O7xxiv | 3.25 (7) |
La2—O2v | 2.54 (4) | O4—O1ii | 3.43 (5) |
La2—O1vi | 2.52 (5) | O4—O7xxv | 3.55 (7) |
La2—O1i | 2.52 (5) | O4—O3xix | 2.23 (6) |
La2—O4iv | 3.83 (4) | O4—O7xvii | 4.21 (6) |
La2—O4v | 3.83 (4) | O4—O1xix | 2.89 (6) |
La2—Ga2vi | 3.350 (10) | O4—O1xvii | 2.83 (7) |
La2—Ga2i | 3.350 (10) | O4—Nbxvii | 4.14 (4) |
La2—Ga1 | 3.343 (15) | O4—Ga1xvii | 4.14 (4) |
La2—Nb | 3.343 (15) | O4—O3ii | 3.92 (6) |
Ga1—O6 | 2.12 (4) | O4—Ga2xxv | 2.65 (4) |
Ga1—O6iii | 2.12 (4) | O4—O5ii | 3.34 (6) |
Ga1—O5iii | 1.74 (4) | O4—La1xix | 3.08 (3) |
Ga1—O5 | 1.74 (4) | O4—Ga4xxvi | 4.69 (5) |
Ga1—O7iii | 1.80 (5) | O4—Ga4ii | 4.86 (4) |
Ga1—O7 | 1.80 (5) | O4—O6xix | 3.12 (5) |
Ga1—O4iv | 4.14 (4) | O4—O5xxv | 4.26 (6) |
Ga1—O4v | 4.14 (4) | O4—Ga2xxvii | 5.00 (4) |
Ga1—La1iii | 3.465 (8) | O4—O6ii | 4.13 (6) |
Ga1—O4vii | 4.64 (4) | O4—La1xvii | 4.34 (4) |
Nb—O6 | 2.12 (4) | O4—O5xvii | 5.06 (5) |
Nb—O6iii | 2.12 (4) | O4—La2xxv | 4.37 (4) |
Nb—O5iii | 1.74 (4) | O4—O2xix | 3.29 (7) |
Nb—O5 | 1.74 (4) | O4—Ga3x | 4.87 (5) |
Nb—O7iii | 1.80 (5) | O4—O2xxiii | 4.97 (7) |
Nb—O7 | 1.80 (5) | O4—O5xxiv | 4.86 (6) |
Nb—Ga4viii | 3.109 (9) | O4—Ga3xxv | 4.94 (4) |
Nb—Ga4ix | 3.109 (9) | O4—O4xxiii | 5.98 (9) |
Nb—Ga4vi | 3.013 (9) | O4—Nbxxv | 4.64 (4) |
Nb—Ga4i | 3.013 (9) | O4—Ga1xxv | 4.64 (4) |
Nb—Ga3 | 3.142 (9) | O4—O1xxvi | 5.74 (7) |
Nb—Ga3x | 3.142 (9) | O4—Ga2xxviii | 5.51 (5) |
Ga2—O1xi | 1.76 (2) | O4—Ga3xx | 3.81 (4) |
Ga2—O2i | 1.92 (5) | O4—O4iii | 7.21 (8) |
Ga2—O3i | 1.70 (5) | O4—O2ii | 4.88 (7) |
Ga2—O4i | 1.99 (4) | O4—O4xi | 4.9940 (5) |
Ga2—La2xii | 3.350 (10) | O4—O4x | 4.9940 (6) |
Ga2—La1i | 3.389 (11) | O4—Ga2xvii | 5.21 (4) |
Ga2—La1xiii | 3.400 (10) | O4—O6xxix | 5.53 (6) |
Ga2—La2xiv | 3.417 (12) | O4—O6xxiv | 6.16 (5) |
Ga2—La1xi | 3.459 (10) | O4—O2iii | 6.14 (6) |
Ga2—O4xv | 2.65 (5) | O4—O7ii | 5.16 (7) |
Ga2—O4xiii | 5.00 (4) | O4—O5x | 5.48 (6) |
Ga3—O2iii | 1.46 (5) | O4—Ga1xii | 4.69 (4) |
Ga3—O2xi | 1.46 (5) | O4—Nbxii | 4.69 (4) |
Ga3—O5xvi | 1.68 (3) | O4—O4ix | 4.07 (2) |
Ga3—O5 | 1.68 (3) | O4—O4xix | 4.07 (2) |
Ga3—Nbxi | 3.142 (9) | O4—La1x | 4.92 (4) |
Ga3—La2xvii | 3.557 (7) | O4—O4i | 5.72 (6) |
Ga3—La2xviii | 3.557 (7) | O4—O4ii | 5.72 (6) |
Ga3—O4iii | 4.87 (5) | O4—La1xxv | 4.78 (4) |
Ga3—O4xi | 4.87 (5) | O4—Ga4xxx | 6.57 (4) |
Ga3—O4iv | 4.94 (4) | O4—Ga4xi | 5.78 (4) |
Ga3—O4xv | 4.94 (4) | O4—La2xxxi | 5.02 (5) |
Ga4—O7ii | 2.23 (6) | O4—La1xxvi | 7.04 (4) |
Ga4—O3 | 1.94 (5) | O4—O4v | 7.7830 (3) |
Ga4—O6xix | 1.79 (4) | O4—O4vi | 7.7832 (2) |
Ga4—O4ix | 1.91 (4) | O4—O4xxvi | 7.7832 (2) |
Ga4—Nbxx | 3.109 (9) | O4—O4xxi | 7.7832 (2) |
Ga4—Nbxii | 3.013 (9) | O4—O4xii | 7.7832 (2) |
Ga4—La1x | 3.583 (10) | O5—O4i | 3.34 (6) |
Ga4—O4xxi | 4.69 (5) | O5—O4xv | 4.26 (6) |
Ga4—O4i | 4.86 (4) | O5—O4v | 5.06 (5) |
Ga4—O4 | 3.51 (4) | O5—O4iv | 4.86 (6) |
Ga4—O4xxii | 6.57 (4) | O5—O4xi | 5.48 (6) |
O1—Ga2x | 1.76 (2) | O6—Ga4ix | 1.79 (4) |
O1—La1i | 2.37 (5) | O6—O4v | 2.77 (5) |
O1—La2xii | 2.52 (5) | O6—O4ix | 3.12 (5) |
O1—O4i | 3.43 (5) | O6—O4i | 4.13 (6) |
O1—O4ix | 2.89 (6) | O6—O4vii | 5.53 (6) |
O1—O4v | 2.83 (7) | O6—O4iv | 6.16 (5) |
O1—O4xxi | 5.74 (7) | O7—Ga4i | 2.23 (6) |
O2—Ga3x | 1.46 (5) | O7—O4iv | 3.25 (7) |
O2—Ga2ii | 1.92 (5) | O7—O4xv | 3.55 (7) |
O2—La2xvii | 2.54 (4) | O7—O4v | 4.21 (6) |
O2—O4 | 3.63 (6) | O7—O4i | 5.16 (7) |
Symmetry codes: (i) −x, y−1/2, −z+3/2; (ii) −x, y+1/2, −z+3/2; (iii) −x, y, −z+2; (iv) −x, y−1, −z+2; (v) x, y−1, z; (vi) x, y−1/2, z+1/2; (vii) −x+1, y−1, −z+2; (viii) x−1, y−1/2, z+1/2; (ix) −x+1, y−1/2, −z+3/2; (x) x+1, y, z; (xi) x−1, y, z; (xii) x, y+1/2, z−1/2; (xiii) −x−1, y−1/2, −z+3/2; (xiv) x−1, y+1/2, z−1/2; (xv) x−1, y−1, z; (xvi) −x−1, y, −z+2; (xvii) x, y+1, z; (xviii) x−1, y+1, z; (xix) −x+1, y+1/2, −z+3/2; (xx) x+1, y+1/2, z−1/2; (xxi) x, y−1/2, z−1/2; (xxii) x+1, y−1/2, z−1/2; (xxiii) −x+1, y, −z+2; (xxiv) −x, y+1, −z+2; (xxv) x+1, y+1, z; (xxvi) x, y+1/2, z+1/2; (xxvii) −x−1, y+1/2, −z+3/2; (xxviii) x+1, y+1/2, z+1/2; (xxix) −x+1, y+1, −z+2; (xxx) x−1, y+1/2, z+1/2; (xxxi) x, y+3/2, z−1/2. |
Ga5.50La3Nb0.50O14 | V = 262.0 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.783 Å | Dx = 6.786 Mg m−3 |
b = 7.783 Å | ? radiation, λ = 0.54920 Å |
c = 4.994 Å | µ = 15.41 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 32.9°, θmin = 3.2° |
305 measured reflections | h = −12→10 |
305 independent reflections | k = −9→8 |
286 reflections with I > 2σ(I) | l = −6→8 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.084 | (Δ/σ)max < 0.001 |
wR(F2) = 0.232 | Δρmax = 2.49 e Å−3 |
S = 1.72 | Δρmin = −1.84 e Å−3 |
305 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
30 parameters | Extinction coefficient: 0.009 (13) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.0 (3) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 262.0 Å3 |
?, ? | Z = 1 |
a = 7.783 Å | ? radiation, λ = 0.54920 Å |
b = 7.783 Å | µ = 15.41 mm−1 |
c = 4.994 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
305 measured reflections | 286 reflections with I > 2σ(I) |
305 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.084 | 0 restraints |
wR(F2) = 0.232 | Δρmax = 2.49 e Å−3 |
S = 1.72 | Δρmin = −1.84 e Å−3 |
305 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
30 parameters | Absolute structure parameter: 0.0 (3) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4392 (5) | 0.0000 | 0.0000 | 0.0334 (13) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.035 (3) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.4912 (16) | 0.036 (2) | |
Ga3 | 0.7655 (9) | 0.0000 | 0.5000 | 0.0280 (16) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.035 (3) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.161 (9) | 0.022 (9)* | |
O2 | 0.725 (7) | 0.175 (6) | 0.311 (9) | 0.030* | 0.65 (5) |
O21 | 0.491 (11) | 0.425 (11) | 0.400 (16) | 0.030* | 0.35 (5) |
O3 | 0.149 (8) | −0.081 (7) | 0.239 (6) | 0.078 (14)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0416 (19) | 0.0209 (18) | 0.031 (2) | 0.0104 (9) | 0.0043 (7) | 0.0086 (15) |
Ga1 | 0.048 (4) | 0.048 (4) | 0.010 (5) | 0.024 (2) | 0.000 | 0.000 |
Ga2 | 0.044 (3) | 0.044 (3) | 0.020 (4) | 0.0219 (17) | 0.000 | 0.000 |
Ga3 | 0.026 (2) | 0.042 (4) | 0.021 (3) | 0.0211 (19) | −0.0061 (12) | −0.012 (2) |
Nb | 0.048 (4) | 0.048 (4) | 0.010 (5) | 0.024 (2) | 0.000 | 0.000 |
La—O21i | 2.20 (8) | O2—Ga3xl | 4.74 (4) |
La—O21ii | 2.20 (8) | O2—O21xxv | 4.85 (9) |
La—O3iii | 2.35 (5) | O2—O21vii | 4.67 (11) |
La—O3 | 2.35 (5) | O2—O21xxviii | 4.59 (9) |
La—O1 | 2.432 (14) | O2—O3xli | 4.88 (7) |
La—O1iv | 2.432 (14) | O2—O3xvii | 4.79 (7) |
La—O2 | 2.49 (4) | O2—O21xix | 4.94 (9) |
La—O2iii | 2.49 (4) | O2—Ga3xxv | 4.99 (4) |
La—O2v | 2.61 (4) | O2—O21xviii | 5.13 (10) |
La—O2iv | 2.61 (4) | O2—O2xxvi | 4.9940 |
La—O21vi | 3.14 (8) | O2—O2xiv | 4.9940 |
La—O21vii | 3.14 (8) | O2—O2xxx | 4.83 (9) |
Ga1—O3viii | 1.97 (5) | O2—O21xlii | 5.19 (9) |
Ga1—O3ix | 1.97 (5) | O2—Laxliii | 5.13 (4) |
Ga1—O3x | 1.97 (5) | O2—O21xxiv | 5.09 (10) |
Ga1—O3 | 1.97 (5) | O2—O3xliv | 5.14 (6) |
Ga1—O3xi | 1.97 (5) | O2—O3xlv | 5.31 (6) |
Ga1—O3iii | 1.97 (5) | O2—O3v | 5.11 (5) |
Ga1—Laviii | 3.418 (4) | O2—O2xxvii | 5.03 (6) |
Ga1—Lax | 3.418 (4) | O2—O2iv | 5.03 (6) |
Ga1—O2xii | 3.43 (4) | O2—O2xvii | 5.29 (6) |
Ga1—O2v | 3.43 (4) | O2—O2vi | 5.29 (6) |
Ga1—O2xiii | 3.43 (4) | O2—O2xxxviii | 5.29 (7) |
Ga2—O1xiv | 1.74 (4) | O2—O2xlvi | 5.29 (7) |
Ga2—O2i | 1.76 (4) | O2—O3xiii | 5.04 (7) |
Ga2—O2v | 1.76 (4) | O2—O3xxxi | 5.04 (7) |
Ga2—O2 | 1.76 (4) | O2—O3xlvii | 5.37 (5) |
Ga2—O21v | 1.89 (9) | O2—O21xxii | 5.28 (9) |
Ga2—O21 | 1.89 (9) | O2—O3ix | 5.25 (7) |
Ga2—O21i | 1.89 (9) | O2—Laxlvii | 5.50 (4) |
Ga2—O21xv | 2.76 (8) | O2—Ga2iv | 5.38 (4) |
Ga2—O21xvi | 2.76 (9) | O21—O2v | 1.14 (9) |
Ga2—O21vi | 2.76 (8) | O21—O21xv | 1.34 (16) |
Ga2—O3xvii | 3.25 (5) | O21—Ga3v | 1.86 (7) |
Ga2—O3xviii | 3.25 (5) | O21—O2xvii | 2.30 (9) |
Ga3—O2xviii | 1.81 (4) | O21—Lav | 2.20 (8) |
Ga3—O2 | 1.81 (4) | O21—O2i | 2.32 (8) |
Ga3—O3xix | 1.75 (4) | O21—O1xiv | 2.86 (9) |
Ga3—O3xx | 1.75 (4) | O21—Ga2xv | 2.76 (8) |
Ga3—O21i | 1.86 (7) | O21—O3ix | 2.88 (8) |
Ga3—O21vi | 1.86 (7) | O21—O1viii | 2.96 (9) |
Ga3—O3i | 2.55 (4) | O21—O3xviii | 3.02 (9) |
Ga3—O3vi | 2.55 (4) | O21—O3v | 3.03 (9) |
Ga3—Nbxxi | 3.093 (4) | O21—Laxliii | 3.14 (8) |
Ga3—Nbxxii | 3.093 (4) | O21—O21v | 3.18 (15) |
Ga3—O1iv | 3.49 (2) | O21—O21i | 3.18 (15) |
Ga3—O1xiv | 3.49 (2) | O21—O3xvii | 3.29 (9) |
Nb—O3viii | 1.97 (5) | O21—O2xlviii | 3.25 (9) |
Nb—O3ix | 1.97 (5) | O21—Ga3xix | 3.53 (8) |
Nb—O3x | 1.97 (5) | O21—O3 | 3.57 (9) |
Nb—O3 | 1.97 (5) | O21—Ga3xlix | 3.91 (7) |
Nb—O3xi | 1.97 (5) | O21—O21xvii | 4.02 (4) |
Nb—O3iii | 1.97 (5) | O21—O21vi | 4.02 (4) |
Nb—Ga3v | 3.093 (4) | O21—O3iii | 4.01 (8) |
Nb—Ga3xii | 3.093 (4) | O21—O21xlviii | 4.14 (5) |
Nb—Ga3xxiii | 3.093 (4) | O21—O21xvi | 4.14 (5) |
Nb—Ga3xxiv | 3.093 (4) | O21—O2xiii | 3.97 (8) |
Nb—Ga3xxv | 3.093 (4) | O21—O3xv | 4.25 (9) |
Nb—Ga3iv | 3.093 (4) | O21—O3xiii | 4.21 (9) |
O1—Ga2xxvi | 1.74 (4) | O21—Laxiv | 4.33 (8) |
O1—Lav | 2.432 (14) | O21—O21viii | 4.09 (17) |
O1—Laxxvii | 2.432 (14) | O21—Laxxvii | 4.39 (8) |
O1—O21xxvi | 2.86 (9) | O21—Laviii | 4.36 (9) |
O1—O21xxiv | 2.86 (9) | O21—O2xv | 4.40 (10) |
O1—O21vii | 2.86 (9) | O21—Nbxiv | 4.68 (8) |
O1—O2vii | 3.04 (6) | O21—Ga1xiv | 4.68 (8) |
O1—O2xxiv | 3.04 (6) | O21—Ga3xxv | 4.65 (7) |
O1—O2xxvi | 3.04 (6) | O21—O2xix | 4.85 (9) |
O1—O2i | 2.80 (6) | O21—O1xv | 4.67 (9) |
O1—O2 | 2.80 (6) | O21—O2xliii | 4.67 (11) |
O1—O2v | 2.80 (6) | O21—Nbxxxi | 4.69 (7) |
O1—O3xiii | 2.98 (5) | O21—Ga1xxxi | 4.69 (7) |
O1—O3iii | 2.98 (5) | O21—O3xxxi | 4.69 (9) |
O1—O3xxvii | 2.98 (5) | O21—O21l | 4.69 (15) |
O1—O21viii | 2.96 (9) | O21—O21li | 4.69 (15) |
O1—O21xxviii | 2.96 (9) | O21—O2xxix | 4.59 (9) |
O1—O21ii | 2.96 (9) | O21—Laxix | 4.93 (9) |
O1—O21 | 3.35 (8) | O21—Laxv | 4.90 (8) |
O1—O21v | 3.35 (8) | O21—O2xxv | 4.94 (9) |
O1—O21i | 3.35 (8) | O21—Ga3xxiv | 4.84 (8) |
O1—Ga3xxvii | 3.49 (2) | O21—Ga2xxvi | 4.89 (8) |
O1—Ga3xxiv | 3.49 (2) | O21—Ga3xii | 4.94 (8) |
O1—Ga3xxvi | 3.49 (2) | O21—O2xviii | 5.13 (10) |
O1—O2xiii | 3.67 (4) | O21—O3lii | 5.02 (9) |
O1—O2xxvii | 3.67 (4) | O21—O21xxvi | 4.9940 |
O1—O2iii | 3.67 (4) | O21—O21xiv | 4.9940 |
O1—O3i | 4.20 (5) | O21—O3xliii | 5.11 (9) |
O1—O3v | 4.20 (5) | O21—O3viii | 5.00 (10) |
O1—O3 | 4.20 (5) | O21—O3xix | 5.12 (11) |
O1—O2xxix | 4.41 (4) | O21—O2xlix | 5.19 (9) |
O1—O2xxx | 4.41 (4) | O21—O2xlv | 5.09 (10) |
O1—O2iv | 4.41 (4) | O21—Nbliii | 5.20 (8) |
O1—Ga3xix | 4.49 (3) | O21—Ga1liii | 5.20 (8) |
O1—Ga3v | 4.49 (3) | O21—Laxlix | 5.09 (8) |
O1—Ga1xxxi | 4.565 (8) | O21—O3liv | 5.23 (9) |
O1—Nbxxxi | 4.565 (8) | O21—O3x | 5.19 (10) |
O1—Ga1xxii | 4.565 (8) | O21—Ga2viii | 5.21 (8) |
O1—Nbxxii | 4.565 (8) | O21—O2xii | 5.28 (9) |
O1—O21xv | 4.67 (9) | O21—O3xiv | 5.45 (8) |
O1—O21xvi | 4.67 (9) | O21—O3lv | 5.35 (9) |
O1—O21vi | 4.67 (9) | O21—Ga2xxv | 5.42 (8) |
O1—O3vii | 4.76 (5) | O21—O3i | 5.57 (10) |
O1—O3xxvi | 4.76 (5) | O21—O2xxiv | 5.54 (10) |
O1—O3xxiv | 4.76 (5) | O21—O1iv | 5.53 (8) |
O1—O3xxxi | 4.66 (5) | O3—Ga3xxv | 1.75 (4) |
O1—O3xx | 4.66 (5) | O3—Ga3v | 2.55 (4) |
O1—O3ix | 4.66 (5) | O3—O3iii | 2.63 (7) |
O1—Laxxiv | 4.78 (4) | O3—O2v | 2.60 (6) |
O1—Laxxxii | 4.78 (4) | O3—O2xxv | 2.77 (5) |
O1—Laxxvi | 4.78 (4) | O3—O2lvi | 2.74 (5) |
O1—Ga2viii | 4.787 (15) | O3—O3ix | 2.72 (9) |
O1—Ga2xxvii | 4.787 (15) | O3—O3x | 2.72 (9) |
O1—Ga2iv | 4.787 (15) | O3—O3xviii | 2.82 (6) |
O1—O1viii | 4.77 (3) | O3—O21x | 2.88 (8) |
O1—O1xxvii | 4.77 (3) | O3—O1iv | 2.98 (5) |
O1—O1iv | 4.77 (3) | O3—O21xviii | 3.02 (9) |
O1—O1xiv | 4.9940 | O3—O21i | 3.03 (9) |
O1—O1xxvi | 4.9940 | O3—O3xi | 3.12 (8) |
O1—Ga3xxxiii | 5.138 (15) | O3—O21vi | 3.29 (9) |
O1—Ga3iv | 5.138 (15) | O3—O2iv | 3.19 (5) |
O1—Ga3xxxiv | 5.138 (15) | O3—Ga2xxv | 3.25 (5) |
O1—O3xxxv | 5.17 (5) | O3—O3lv | 3.29 (8) |
O1—O3xxxvi | 5.17 (5) | O3—Laiv | 3.52 (4) |
O1—O3xxxvii | 5.17 (5) | O3—Ga3xii | 3.59 (5) |
O1—O3viii | 5.26 (5) | O3—Ga3iv | 3.88 (3) |
O1—O3xxviii | 5.26 (5) | O3—O3viii | 3.91 (9) |
O1—O3ii | 5.26 (5) | O3—O3xv | 4.04 (9) |
O1—O2xix | 5.56 (5) | O3—O21iii | 4.01 (8) |
O1—O2xvii | 5.56 (5) | O3—Ga1xiv | 4.11 (3) |
O1—O2xviii | 5.56 (5) | O3—Nbxiv | 4.11 (3) |
O1—O21xiii | 5.53 (8) | O3—O2xviii | 4.20 (7) |
O1—O21xxvii | 5.53 (8) | O3—Lax | 4.17 (5) |
O1—O21iii | 5.53 (8) | O3—O2xvii | 4.36 (6) |
O1—O3xvii | 5.47 (5) | O3—O21xv | 4.25 (9) |
O2—O21i | 1.14 (9) | O3—O21ii | 4.21 (9) |
O2—O21vi | 2.30 (9) | O3—Ga3xxiv | 4.30 (3) |
O2—O21v | 2.32 (8) | O3—Laxiv | 4.30 (4) |
O2—O3i | 2.60 (6) | O3—Ga2lvii | 4.40 (5) |
O2—O3xix | 2.77 (5) | O3—Lav | 4.54 (4) |
O2—O3xx | 2.74 (5) | O3—O2iii | 4.49 (6) |
O2—O2xviii | 3.02 (8) | O3—O2xiii | 4.64 (6) |
O2—Laxxvii | 2.61 (4) | O3—O2xii | 4.64 (7) |
O2—O2i | 2.62 (7) | O3—Ga2iv | 4.70 (4) |
O2—O2v | 2.62 (7) | O3—O1xiv | 4.76 (5) |
O2—O1xiv | 3.04 (6) | O3—O1lvii | 4.66 (5) |
O2—O3xxvii | 3.19 (5) | O3—O21lvii | 4.69 (9) |
O2—O21xvi | 3.25 (9) | O3—O2lviii | 4.88 (7) |
O2—O21 | 3.30 (9) | O3—Laviii | 4.88 (5) |
O2—Nbxxii | 3.43 (4) | O3—O2vi | 4.79 (7) |
O2—Ga1xxii | 3.43 (4) | O3—Ga3xxiii | 4.98 (4) |
O2—O1iv | 3.67 (4) | O3—O21lix | 5.02 (9) |
O2—Ga2xxv | 3.72 (4) | O3—O3xiv | 4.9940 |
O2—Ga3xxxviii | 3.87 (4) | O3—O3xxvi | 4.9940 |
O2—Laxiv | 3.95 (4) | O3—O21vii | 5.11 (9) |
O2—O3 | 3.91 (7) | O3—O21viii | 5.00 (10) |
O2—O2iii | 3.90 (8) | O3—O21xxv | 5.12 (11) |
O2—Laxix | 4.03 (4) | O3—Laxxv | 5.04 (4) |
O2—O2xxxix | 4.15 (9) | O3—O3xx | 5.12 (9) |
O2—O21ii | 3.97 (8) | O3—O3lvi | 5.12 (9) |
O2—O3xviii | 4.20 (7) | O3—O2lx | 5.14 (6) |
O2—Ga3xix | 4.09 (4) | O3—O2xxiv | 5.31 (6) |
O2—Ga3v | 4.18 (4) | O3—O2i | 5.11 (5) |
O2—O3vi | 4.36 (6) | O3—O2ii | 5.04 (7) |
O2—Lav | 4.11 (4) | O3—O1lxi | 5.17 (5) |
O2—O2xix | 4.38 (4) | O3—O2lvii | 5.04 (7) |
O2—O2xxv | 4.38 (4) | O3—Ga2xxvi | 5.25 (4) |
O2—Ga3xxvi | 4.33 (4) | O3—O1viii | 5.26 (5) |
O2—O21xv | 4.40 (10) | O3—O2lxii | 5.37 (5) |
O2—Ga1xxi | 4.60 (4) | O3—O21lxiii | 5.23 (9) |
O2—Nbxxi | 4.60 (4) | O3—O21ix | 5.19 (10) |
O2—O1xxvii | 4.41 (4) | O3—Laxx | 5.33 (5) |
O2—Ga2xxvi | 4.37 (4) | O3—O2x | 5.25 (7) |
O2—Laxx | 4.56 (4) | O3—O21xxvi | 5.45 (8) |
O2—Ga2xix | 4.46 (4) | O3—O21lv | 5.35 (9) |
O2—O3iii | 4.49 (6) | O3—Ga2xv | 5.42 (4) |
O2—O3ii | 4.64 (6) | O3—O21v | 5.57 (10) |
O2—O3xxii | 4.64 (7) |
Symmetry codes: (i) −y+1, x−y, z; (ii) −x+1, −x+y, −z; (iii) x−y, −y, −z; (iv) y, x−1, −z; (v) −x+y+1, −x+1, z; (vi) −x+1, −x+y, −z+1; (vii) −y+1, x−y, z−1; (viii) y, x, −z; (ix) −y, x−y, z; (x) −x+y, −x, z; (xi) −x, −x+y, −z; (xii) x−1, y, z; (xiii) −x+1, −x+y+1, −z; (xiv) x, y, z+1; (xv) y, x, −z+1; (xvi) x−y+1, −y+1, −z+1; (xvii) −x+1, −x+y+1, −z+1; (xviii) x−y, −y, −z+1; (xix) y+1, x, −z+1; (xx) −x+y+1, −x, z; (xxi) x+1, y, z+1; (xxii) x+1, y, z; (xxiii) x−1, y, z−1; (xxiv) −x+y+1, −x+1, z−1; (xxv) y, x−1, −z+1; (xxvi) x, y, z−1; (xxvii) y+1, x, −z; (xxviii) x−y+1, −y+1, −z; (xxix) x−y, −y+1, −z; (xxx) −x+2, −x+y+1, −z; (xxxi) x+1, y+1, z; (xxxii) y+1, x, −z−1; (xxxiii) x, y+1, z−1; (xxxiv) −x+y+2, −x+1, z−1; (xxxv) −x+y+1, −x, z−1; (xxxvi) x+1, y+1, z−1; (xxxvii) −y, x−y, z−1; (xxxviii) −x+y+2, −x+1, z; (xxxix) −x+2, −x+y+1, −z+1; (xl) y+1, x−1, −z+1; (xli) x−y+1, −y, −z+1; (xlii) x, y−1, z; (xliii) −x+y+1, −x+1, z+1; (xliv) x−y+1, −y, −z; (xlv) −y+1, x−y, z+1; (xlvi) −y+1, x−y−1, z; (xlvii) −x+y+1, −x, z+1; (xlviii) x−y, −y+1, −z+1; (xlix) x, y+1, z; (l) −y+1, x−y+1, z; (li) −x+y, −x+1, z; (lii) −y, x−y, z+1; (liii) x+1, y+1, z+1; (liv) y+1, x+1, −z+1; (lv) −x, −x+y, −z+1; (lvi) −y, x−y−1, z; (lvii) x−1, y−1, z; (lviii) x−y−1, −y, −z+1; (lix) −x+y, −x, z−1; (lx) x−y−1, −y, −z; (lxi) x−1, y−1, z+1; (lxii) −y, x−y−1, z−1; (lxiii) y−1, x−1, −z+1. |
Ga5.54La3O14Ta0.46 | V = 294.5 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.167 Å | Dx = 6.260 Mg m−3 |
b = 8.167 Å | ? radiation, λ = 0.55880 Å |
c = 5.098 Å | µ = 14.47 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 24.6°, θmin = 3.1° |
412 measured reflections | h = −7→7 |
412 independent reflections | k = −12→12 |
412 reflections with I > 2σ(I) | l = −7→7 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.040 | (Δ/σ)max < 0.001 |
wR(F2) = 0.107 | Δρmax = 2.05 e Å−3 |
S = 0.97 | Δρmin = −2.21 e Å−3 |
412 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.045 (10) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.13 (7) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 294.5 Å3 |
?, ? | Z = 1 |
a = 8.167 Å | ? radiation, λ = 0.55880 Å |
b = 8.167 Å | µ = 14.47 mm−1 |
c = 5.098 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
412 measured reflections | 412 reflections with I > 2σ(I) |
412 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.040 | 0 restraints |
wR(F2) = 0.107 | Δρmax = 2.05 e Å−3 |
S = 0.97 | Δρmin = −2.21 e Å−3 |
412 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.13 (7) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42650 (12) | 0.0000 | 0.0000 | 0.0069 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0059 (4) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0059 (4) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4690 (3) | 0.0064 (5) | |
Ga3 | −0.7627 (3) | 0.0000 | −0.5000 | 0.0086 (4) | |
O1 | −0.3333 | 0.3333 | 0.177 (2) | 0.011 (3) | |
O2 | −0.6905 (16) | −0.1474 (12) | 0.3039 (15) | 0.010 (2) | |
O3 | −0.1432 (14) | 0.0766 (17) | 0.2387 (12) | 0.011 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0079 (5) | 0.0069 (5) | 0.0055 (4) | 0.0035 (3) | −0.00014 (15) | −0.0003 (3) |
Ga1 | 0.0073 (6) | 0.0073 (6) | 0.0032 (5) | 0.0037 (3) | 0.000 | 0.000 |
Ta | 0.0073 (6) | 0.0073 (6) | 0.0032 (5) | 0.0037 (3) | 0.000 | 0.000 |
Ga2 | 0.0080 (8) | 0.0080 (8) | 0.0031 (6) | 0.0040 (4) | 0.000 | 0.000 |
Ga3 | 0.0076 (8) | 0.0097 (14) | 0.0092 (6) | 0.0048 (7) | 0.0029 (3) | 0.0058 (6) |
O1 | 0.012 (5) | 0.012 (5) | 0.009 (4) | 0.006 (3) | 0.000 | 0.000 |
O2 | 0.016 (5) | 0.009 (4) | 0.010 (3) | 0.010 (5) | −0.004 (3) | −0.002 (2) |
O3 | 0.008 (5) | 0.016 (5) | 0.012 (3) | 0.009 (4) | 0.000 (3) | −0.008 (4) |
La—O3 | 2.404 (9) | Ta—O3vi | 1.993 (8) |
La—O3i | 2.404 (9) | Ta—O3 | 1.993 (8) |
La—O2i | 2.430 (11) | Ta—O3vii | 1.993 (8) |
La—O2 | 2.430 (11) | Ta—O3viii | 1.993 (8) |
La—O1ii | 2.595 (4) | Ta—Lavi | 3.4833 (9) |
La—O1 | 2.595 (4) | Ta—Laviii | 3.4834 (9) |
La—O2iii | 2.868 (9) | Ga2—O1ix | 1.804 (13) |
La—O2iv | 2.868 (9) | Ga2—O2x | 1.830 (9) |
La—Ga2 | 3.4113 (13) | Ga2—O2 | 1.830 (9) |
La—Ga2iv | 3.4114 (13) | Ga2—O2iii | 1.830 (9) |
La—Ta | 3.4834 (9) | Ga2—Laiii | 3.4113 (13) |
La—Ga1 | 3.4834 (9) | Ga2—Laii | 3.4114 (13) |
Ga1—O3i | 1.993 (8) | Ga3—O3ii | 1.825 (8) |
Ga1—O3v | 1.993 (8) | Ga3—O3xi | 1.825 (8) |
Ga1—O3vi | 1.993 (8) | Ga3—O2xii | 1.872 (10) |
Ga1—O3 | 1.993 (8) | Ga3—O2i | 1.872 (10) |
Ga1—O3vii | 1.993 (8) | O1—Ga2xiii | 1.804 (13) |
Ga1—O3viii | 1.993 (8) | O1—Laiv | 2.595 (4) |
Ga1—Lavi | 3.4833 (9) | O1—Laxiv | 2.595 (4) |
Ga1—Laviii | 3.4834 (9) | O2—Ga3xv | 1.872 (10) |
Ta—O3i | 1.993 (8) | O2—Laii | 2.868 (9) |
Ta—O3v | 1.993 (8) | O3—Ga3iv | 1.825 (8) |
O3—La—O3i | 67.3 (4) | O3viii—Ga1—Laviii | 41.9 (2) |
O3—La—O2i | 139.3 (4) | Lavi—Ga1—Laviii | 120.0 |
O3i—La—O2i | 107.8 (3) | O3i—Ga1—La | 41.9 (2) |
O3—La—O2 | 107.8 (3) | O3v—Ga1—La | 97.8 (3) |
O3i—La—O2 | 139.3 (4) | O3vi—Ga1—La | 127.4 (3) |
O2i—La—O2 | 100.5 (5) | O3—Ga1—La | 41.9 (2) |
O3—La—O1ii | 125.0 (3) | O3vii—Ga1—La | 97.8 (3) |
O3i—La—O1ii | 79.1 (3) | O3viii—Ga1—La | 127.4 (3) |
O2i—La—O1ii | 91.1 (2) | Lavi—Ga1—La | 120.0 |
O2—La—O1ii | 71.6 (3) | Laviii—Ga1—La | 120.0 |
O3—La—O1 | 79.1 (3) | O3i—Ta—O3v | 105.2 (7) |
O3i—La—O1 | 125.0 (3) | O3i—Ta—O3vi | 86.6 (3) |
O2i—La—O1 | 71.6 (3) | O3v—Ta—O3vi | 83.9 (5) |
O2—La—O1 | 91.1 (2) | O3i—Ta—O3 | 83.9 (5) |
O1ii—La—O1 | 153.25 (6) | O3v—Ta—O3 | 86.6 (3) |
O3—La—O2iii | 66.7 (4) | O3vi—Ta—O3 | 164.3 (7) |
O3i—La—O2iii | 78.9 (3) | O3i—Ta—O3vii | 86.6 (3) |
O2i—La—O2iii | 153.98 (15) | O3v—Ta—O3vii | 164.3 (6) |
O2—La—O2iii | 63.6 (4) | O3vi—Ta—O3vii | 86.6 (3) |
O1ii—La—O2iii | 64.9 (3) | O3—Ta—O3vii | 105.2 (7) |
O1—La—O2iii | 126.0 (3) | O3i—Ta—O3viii | 164.3 (6) |
O3—La—O2iv | 78.9 (3) | O3v—Ta—O3viii | 86.6 (3) |
O3i—La—O2iv | 66.7 (4) | O3vi—Ta—O3viii | 105.2 (7) |
O2i—La—O2iv | 63.5 (4) | O3—Ta—O3viii | 86.6 (3) |
O2—La—O2iv | 153.97 (15) | O3vii—Ta—O3viii | 83.9 (5) |
O1ii—La—O2iv | 126.0 (3) | O3i—Ta—Lavi | 97.8 (3) |
O1—La—O2iv | 64.9 (3) | O3v—Ta—Lavi | 41.9 (2) |
O2iii—La—O2iv | 138.5 (4) | O3vi—Ta—Lavi | 41.9 (2) |
O3—La—Ga2 | 87.0 (2) | O3—Ta—Lavi | 127.4 (3) |
O3i—La—Ga2 | 110.2 (3) | O3vii—Ta—Lavi | 127.4 (3) |
O2i—La—Ga2 | 129.1 (2) | O3viii—Ta—Lavi | 97.8 (3) |
O2—La—Ga2 | 31.1 (2) | O3i—Ta—Laviii | 127.4 (3) |
O1ii—La—Ga2 | 64.9 (3) | O3v—Ta—Laviii | 127.4 (3) |
O1—La—Ga2 | 110.1 (2) | O3vi—Ta—Laviii | 97.8 (3) |
O2iii—La—Ga2 | 32.44 (19) | O3—Ta—Laviii | 97.8 (3) |
O2iv—La—Ga2 | 165.60 (17) | O3vii—Ta—Laviii | 41.9 (2) |
O3—La—Ga2iv | 110.2 (3) | O3viii—Ta—Laviii | 41.9 (2) |
O3i—La—Ga2iv | 87.0 (2) | Lavi—Ta—Laviii | 120.0 |
O2i—La—Ga2iv | 31.1 (2) | O3i—Ta—La | 41.9 (2) |
O2—La—Ga2iv | 129.1 (2) | O3v—Ta—La | 97.8 (3) |
O1ii—La—Ga2iv | 110.1 (2) | O3vi—Ta—La | 127.4 (3) |
O1—La—Ga2iv | 64.9 (3) | O3—Ta—La | 41.9 (2) |
O2iii—La—Ga2iv | 165.60 (17) | O3vii—Ta—La | 97.8 (3) |
O2iv—La—Ga2iv | 32.44 (19) | O3viii—Ta—La | 127.4 (3) |
Ga2—La—Ga2iv | 159.73 (3) | Lavi—Ta—La | 120.0 |
O3—La—Ta | 33.66 (18) | Laviii—Ta—La | 120.0 |
O3i—La—Ta | 33.66 (18) | O1ix—Ga2—O2x | 117.4 (3) |
O2i—La—Ta | 129.8 (2) | O1ix—Ga2—O2 | 117.4 (3) |
O2—La—Ta | 129.8 (2) | O2x—Ga2—O2 | 100.5 (3) |
O1ii—La—Ta | 103.37 (3) | O1ix—Ga2—O2iii | 117.4 (3) |
O1—La—Ta | 103.37 (3) | O2x—Ga2—O2iii | 100.5 (3) |
O2iii—La—Ta | 69.3 (2) | O2—Ga2—O2iii | 100.5 (3) |
O2iv—La—Ta | 69.3 (2) | O1ix—Ga2—Laiii | 134.50 (2) |
Ga2—La—Ta | 100.135 (15) | O2x—Ga2—Laiii | 57.2 (3) |
Ga2iv—La—Ta | 100.136 (15) | O2—Ga2—Laiii | 107.6 (3) |
O3—La—Ga1 | 33.66 (18) | O2iii—Ga2—Laiii | 43.3 (4) |
O3i—La—Ga1 | 33.66 (18) | O1ix—Ga2—La | 134.50 (2) |
O2i—La—Ga1 | 129.8 (2) | O2x—Ga2—La | 107.6 (3) |
O2—La—Ga1 | 129.8 (2) | O2—Ga2—La | 43.3 (4) |
O1ii—La—Ga1 | 103.37 (3) | O2iii—Ga2—La | 57.2 (3) |
O1—La—Ga1 | 103.37 (3) | Laiii—Ga2—La | 76.29 (3) |
O2iii—La—Ga1 | 69.3 (2) | O1ix—Ga2—Laii | 134.51 (2) |
O2iv—La—Ga1 | 69.3 (2) | O2x—Ga2—Laii | 43.3 (4) |
Ga2—La—Ga1 | 100.135 (15) | O2—Ga2—Laii | 57.2 (3) |
Ga2iv—La—Ga1 | 100.136 (15) | O2iii—Ga2—Laii | 107.6 (3) |
Ta—La—Ga1 | 0.0 | Laiii—Ga2—Laii | 76.29 (3) |
O3i—Ga1—O3v | 105.2 (7) | La—Ga2—Laii | 76.29 (3) |
O3i—Ga1—O3vi | 86.6 (3) | O3ii—Ga3—O3xi | 133.0 (7) |
O3v—Ga1—O3vi | 83.9 (5) | O3ii—Ga3—O2xii | 109.5 (4) |
O3i—Ga1—O3 | 83.9 (5) | O3xi—Ga3—O2xii | 100.0 (4) |
O3v—Ga1—O3 | 86.6 (3) | O3ii—Ga3—O2i | 100.0 (4) |
O3vi—Ga1—O3 | 164.3 (7) | O3xi—Ga3—O2i | 109.5 (4) |
O3i—Ga1—O3vii | 86.6 (3) | O2xii—Ga3—O2i | 101.0 (6) |
O3v—Ga1—O3vii | 164.3 (6) | Ga2xiii—O1—Laiv | 110.4 (3) |
O3vi—Ga1—O3vii | 86.6 (3) | Ga2xiii—O1—La | 110.4 (3) |
O3—Ga1—O3vii | 105.2 (7) | Laiv—O1—La | 108.6 (3) |
O3i—Ga1—O3viii | 164.3 (6) | Ga2xiii—O1—Laxiv | 110.4 (3) |
O3v—Ga1—O3viii | 86.6 (3) | Laiv—O1—Laxiv | 108.6 (3) |
O3vi—Ga1—O3viii | 105.2 (7) | La—O1—Laxiv | 108.6 (3) |
O3—Ga1—O3viii | 86.6 (3) | Ga2—O2—Ga3xv | 119.1 (4) |
O3vii—Ga1—O3viii | 83.9 (5) | Ga2—O2—La | 105.6 (5) |
O3i—Ga1—Lavi | 97.8 (3) | Ga3xv—O2—La | 120.6 (4) |
O3v—Ga1—Lavi | 41.9 (2) | Ga2—O2—Laii | 90.3 (3) |
O3vi—Ga1—Lavi | 41.9 (2) | Ga3xv—O2—Laii | 111.3 (5) |
O3—Ga1—Lavi | 127.4 (3) | La—O2—Laii | 105.1 (3) |
O3vii—Ga1—Lavi | 127.4 (3) | Ga3iv—O3—Ta | 113.9 (5) |
O3viii—Ga1—Lavi | 97.8 (3) | Ga3iv—O3—Ga1 | 113.9 (5) |
O3i—Ga1—Laviii | 127.4 (3) | Ta—O3—Ga1 | 0.0 |
O3v—Ga1—Laviii | 127.4 (3) | Ga3iv—O3—La | 138.1 (5) |
O3vi—Ga1—Laviii | 97.8 (3) | Ta—O3—La | 104.4 (3) |
O3—Ga1—Laviii | 97.8 (3) | Ga1—O3—La | 104.4 (3) |
O3vii—Ga1—Laviii | 41.9 (2) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x−1, z; (iv) y, x+1, −z; (v) −y, x−y, z; (vi) y, x, −z; (vii) −x, −x+y, −z; (viii) −x+y, −x, z; (ix) y−1, x, −z+1; (x) −y−1, x−y, z; (xi) −x+y−1, −x, z−1; (xii) x, y, z−1; (xiii) y, x+1, −z+1; (xiv) −x+y−1, −x, z; (xv) x, y, z+1. |
Ga5.50La3Nb0.50O14 | V = 255.6 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.695 Å | Dx = 6.955 Mg m−3 |
b = 7.695 Å | ? radiation, λ = 0.54920 Å |
c = 4.985 Å | µ = 15.79 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 29.8°, θmin = 2.4° |
283 measured reflections | h = −10→10 |
283 independent reflections | k = −7→8 |
275 reflections with I > 2σ(I) | l = −7→7 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.143 | (Δ/σ)max = 0.581 |
wR(F2) = 0.348 | Δρmax = 3.90 e Å−3 |
S = 2.31 | Δρmin = −2.50 e Å−3 |
283 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
32 parameters | Extinction coefficient: 0.06 (4) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.1 (5) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 255.6 Å3 |
?, ? | Z = 1 |
a = 7.695 Å | ? radiation, λ = 0.54920 Å |
b = 7.695 Å | µ = 15.79 mm−1 |
c = 4.985 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
283 measured reflections | 275 reflections with I > 2σ(I) |
283 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.143 | (Δ/σ)max = 0.581 |
wR(F2) = 0.348 | Δρmax = 3.90 e Å−3 |
S = 2.31 | Δρmin = −2.50 e Å−3 |
283 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
32 parameters | Absolute structure parameter: 0.1 (5) |
0 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4379 (9) | 0.0000 | 0.0000 | 0.050 (2) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.055 (5) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.494 (3) | 0.059 (4) | |
Ga3 | 0.7675 (12) | 0.0000 | 0.5000 | 0.046 (3) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.055 (5) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.11 (3) | 0.09 (4)* | |
O2 | 0.710 (8) | 0.122 (9) | 0.369 (12) | 0.020* | 0.53 (6) |
O21 | 0.504 (10) | 0.467 (10) | 0.542 (14) | 0.020* | 0.47 (6) |
O3 | 0.157 (6) | −0.066 (7) | 0.232 (12) | 0.059 (13)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.065 (4) | 0.031 (3) | 0.044 (4) | 0.0154 (13) | 0.0066 (12) | 0.013 (2) |
Ga1 | 0.060 (7) | 0.060 (7) | 0.047 (12) | 0.030 (3) | 0.000 | 0.000 |
Ga2 | 0.070 (6) | 0.070 (6) | 0.036 (9) | 0.035 (3) | 0.000 | 0.000 |
Ga3 | 0.038 (4) | 0.058 (6) | 0.048 (7) | 0.029 (3) | −0.006 (2) | −0.013 (5) |
Nb | 0.060 (7) | 0.060 (7) | 0.047 (12) | 0.030 (3) | 0.000 | 0.000 |
La—O21i | 2.77 (7) | O2—O21xix | 4.17 (10) |
La—O21ii | 2.77 (7) | O2—O21vii | 4.29 (10) |
La—O3 | 2.27 (5) | O2—Ga3xlii | 4.35 (6) |
La—O3iii | 2.27 (5) | O2—O21xxviii | 5.39 (8) |
La—O1 | 2.34 (4) | O2—Ga3xix | 4.78 (6) |
La—O1iv | 2.34 (4) | O2—O21xvii | 4.91 (8) |
La—O2 | 2.59 (6) | O2—O3xxxviii | 5.02 (7) |
La—O2iii | 2.59 (6) | O2—O3xliii | 4.63 (6) |
La—O2v | 2.98 (6) | O2—O21xvi | 5.06 (9) |
La—O2iv | 2.98 (6) | O2—O2xxv | 4.9850 |
La—O21vi | 2.37 (7) | O2—O2xiii | 4.9850 |
La—O21vii | 2.37 (7) | O2—O2xxix | 5.34 (12) |
Ga1—O3viii | 1.92 (5) | O2—O21xxiv | 4.85 (9) |
Ga1—O3 | 1.92 (5) | O2—Laxliv | 5.15 (6) |
Ga1—O3ix | 1.92 (5) | O2—O2iv | 5.45 (9) |
Ga1—O3x | 1.92 (5) | O2—O2xxvi | 5.45 (9) |
Ga1—O3iii | 1.92 (5) | O2—O2vi | 4.93 (7) |
Ga1—O3xi | 1.92 (5) | O2—O2xxxviii | 4.93 (7) |
Ga1—Laviii | 3.369 (7) | O2—O3v | 5.35 (7) |
Ga1—Laxi | 3.369 (7) | O2—O3xxvii | 5.50 (7) |
Ga1—O2xii | 3.37 (6) | O2—O3xxxix | 5.15 (8) |
Ga1—O2v | 3.37 (6) | O2—O21xlv | 4.55 (9) |
Ga1—O2iv | 3.37 (6) | O2—O3xlvi | 4.95 (8) |
Ga2—O2v | 1.92 (6) | O2—O3xxxi | 5.46 (7) |
Ga2—O2i | 1.92 (6) | O2—O3ix | 5.43 (8) |
Ga2—O2 | 1.92 (6) | O2—O3xlvii | 4.95 (9) |
Ga2—O1xiii | 1.97 (15) | O2—O2xlviii | 4.89 (11) |
Ga2—O21 | 1.99 (7) | O2—O2xl | 4.89 (11) |
Ga2—O21i | 1.99 (7) | O2—Ga2iv | 5.39 (6) |
Ga2—O21v | 1.99 (7) | O2—Laxlvii | 4.98 (6) |
Ga2—O21vi | 2.48 (7) | O2—O21xxi | 5.38 (10) |
Ga2—O21xiv | 2.48 (7) | O21—O2v | 1.46 (8) |
Ga2—O21xv | 2.48 (7) | O21—O21xv | 0.65 (12) |
Ga2—Ga3 | 3.029 (7) | O21—Ga3v | 1.97 (6) |
Ga2—Ga3xvi | 3.029 (7) | O21—O2xxxviii | 1.55 (9) |
Ga3—O2xvii | 1.39 (6) | O21—Lav | 2.77 (7) |
Ga3—O2 | 1.39 (6) | O21—O2i | 2.68 (9) |
Ga3—O3xvi | 1.83 (5) | O21—O1xiii | 2.63 (12) |
Ga3—O3xviii | 1.83 (5) | O21—Ga2xv | 2.48 (7) |
Ga3—O21i | 1.97 (6) | O21—O21v | 3.42 (12) |
Ga3—O21vi | 1.97 (6) | O21—O21i | 3.42 (12) |
Ga3—O3vi | 2.47 (5) | O21—O1xi | 3.27 (11) |
Ga3—O3i | 2.47 (5) | O21—Laxliv | 2.37 (7) |
Ga3—Ga2xix | 3.029 (7) | O21—O3ix | 3.31 (8) |
Ga3—Nbxx | 3.068 (6) | O21—O3v | 3.01 (9) |
Ga3—Nbxxi | 3.068 (6) | O21—O3xvii | 2.96 (7) |
Nb—O3viii | 1.92 (5) | O21—O3xxxviii | 2.75 (7) |
Nb—O3 | 1.92 (5) | O21—O2xlix | 2.93 (8) |
Nb—O3ix | 1.92 (5) | O21—Ga3xvi | 3.34 (7) |
Nb—O3x | 1.92 (5) | O21—O3 | 3.92 (8) |
Nb—O3iii | 1.92 (5) | O21—Ga3l | 3.56 (6) |
Nb—O3xi | 1.92 (5) | O21—O21vi | 3.870 (15) |
Nb—Ga3xix | 3.068 (6) | O21—O21xxxviii | 3.870 (15) |
Nb—Ga3v | 3.068 (6) | O21—O3iii | 4.73 (9) |
Nb—Ga3xxii | 3.068 (6) | O21—O21xiv | 3.89 (2) |
Nb—Ga3iv | 3.068 (6) | O21—O21xlix | 3.90 (2) |
Nb—Ga3xxiii | 3.068 (6) | O21—O2xxvii | 4.78 (9) |
Nb—Ga3xxiv | 3.068 (6) | O21—O3xxvii | 4.60 (8) |
O1—Ga2xxv | 1.97 (15) | O21—Laxiii | 4.07 (6) |
O1—Laxxvi | 2.34 (4) | O21—O3xv | 3.97 (9) |
O1—Lav | 2.34 (4) | O21—O21xi | 5.42 (14) |
O1—O21xxv | 2.63 (12) | O21—Laxxvi | 4.77 (8) |
O1—O21vii | 2.63 (12) | O21—O2xv | 4.22 (10) |
O1—O21xxiv | 2.63 (12) | O21—Laxi | 4.64 (6) |
O1—O2i | 3.00 (12) | O21—O2xvi | 4.17 (10) |
O1—O2 | 3.00 (12) | O21—O2xliv | 4.29 (10) |
O1—O2v | 3.00 (12) | O21—O1xv | 3.76 (13) |
O1—O2xxv | 3.16 (13) | O21—Ga3xix | 4.81 (7) |
O1—O2xxiv | 3.16 (13) | O21—Ga1xiii | 4.39 (7) |
O1—O2vii | 3.16 (13) | O21—Nbxiii | 4.39 (7) |
O1—O3xxvi | 3.03 (6) | O21—O3xxxi | 4.74 (10) |
O1—O3iii | 3.03 (6) | O21—Ga1xxxi | 4.80 (7) |
O1—O3xxvii | 3.03 (6) | O21—Nbxxxi | 4.80 (7) |
O1—O21ii | 3.27 (11) | O21—O21li | 4.28 (12) |
O1—O21xxviii | 3.27 (11) | O21—O21lii | 4.28 (12) |
O1—O21xi | 3.27 (11) | O21—Laxvi | 4.55 (6) |
O1—O21v | 3.81 (15) | O21—O2xxx | 5.39 (8) |
O1—O21i | 3.81 (15) | O21—Laxv | 4.41 (8) |
O1—O21 | 3.81 (15) | O21—O2xvii | 4.91 (8) |
O1—Ga3xxv | 3.60 (8) | O21—O3liii | 4.51 (10) |
O1—Ga3xxiv | 3.60 (8) | O21—O3xliv | 4.31 (9) |
O1—Ga3xxvi | 3.60 (8) | O21—Ga3xxiv | 5.55 (7) |
O1—O2iii | 3.49 (7) | O21—Ga2xxv | 5.58 (8) |
O1—O2xxvi | 3.49 (7) | O21—O2xix | 5.06 (9) |
O1—O2xxvii | 3.49 (7) | O21—Ga3xxii | 4.97 (7) |
O1—O3i | 3.96 (8) | O21—O3xi | 5.42 (7) |
O1—O3 | 3.96 (8) | O21—O21xiii | 4.9850 |
O1—O3v | 3.96 (8) | O21—O21xxv | 4.9850 (1) |
O1—Ga3xvi | 4.29 (11) | O21—O2xlvi | 4.85 (9) |
O1—Ga3v | 4.29 (11) | O21—Ga1liv | 4.58 (6) |
O1—O2iv | 4.71 (8) | O21—Nbliv | 4.58 (6) |
O1—O2xxix | 4.71 (8) | O21—O3xvi | 5.08 (7) |
O1—O2xxx | 4.71 (8) | O21—O2l | 4.55 (9) |
O1—Ga1xxi | 4.477 (18) | O21—Lal | 5.14 (6) |
O1—Nbxxi | 4.477 (18) | O21—O3lv | 4.78 (8) |
O1—Nbxxxi | 4.477 (18) | O21—O3viii | 5.47 (7) |
O1—Ga1xxxi | 4.477 (18) | O21—O3xiii | 4.98 (10) |
O1—O21vi | 3.76 (13) | O21—Ga2xi | 5.72 (7) |
O1—O21xiv | 3.76 (13) | O21—O3lvi | 5.32 (8) |
O1—O21xv | 3.76 (13) | O21—Ga2xix | 5.62 (7) |
O1—O3xviii | 4.59 (7) | O21—O2xxii | 5.38 (10) |
O1—O3xxxi | 4.59 (7) | O21—O3i | 5.72 (9) |
O1—O3ix | 4.59 (7) | O21—O1iv | 6.01 (8) |
O1—O1xi | 4.58 (7) | O21—O2xiii | 5.55 (9) |
O1—O1iv | 4.58 (7) | O3—Ga3xix | 1.83 (5) |
O1—O1xxvi | 4.58 (7) | O3—O3iii | 2.47 (11) |
O1—Ga2xi | 4.84 (6) | O3—Ga3v | 2.47 (5) |
O1—Ga2iv | 4.84 (6) | O3—O3viii | 2.65 (8) |
O1—Ga2xxvi | 4.84 (6) | O3—O3ix | 2.65 (8) |
O1—Laxxv | 4.98 (13) | O3—O2v | 2.54 (7) |
O1—Laxxxii | 4.98 (13) | O3—O2xii | 2.54 (7) |
O1—Laxxiv | 4.98 (13) | O3—O2xix | 2.55 (8) |
O1—O3vii | 4.85 (11) | O3—O3x | 3.12 (10) |
O1—O3xxv | 4.85 (11) | O3—O3xvii | 2.82 (12) |
O1—O3xxiv | 4.85 (11) | O3—O1iv | 3.03 (6) |
O1—O1xiii | 4.9850 | O3—O21viii | 3.31 (8) |
O1—O1xxv | 4.9850 | O3—O21i | 3.02 (9) |
O1—Ga3iv | 5.17 (6) | O3—O21xvii | 2.96 (7) |
O1—Ga3xxxiii | 5.17 (6) | O3—O2iv | 3.40 (9) |
O1—Ga3xxxiv | 5.17 (6) | O3—O21vi | 2.75 (7) |
O1—O3ii | 5.14 (5) | O3—Ga2xix | 3.27 (4) |
O1—O3xi | 5.14 (5) | O3—O3lvi | 3.40 (11) |
O1—O3xxviii | 5.14 (5) | O3—Laiv | 3.57 (5) |
O1—O3xxxv | 5.38 (10) | O3—Ga3xxii | 3.55 (5) |
O1—O3xxxvi | 5.38 (10) | O3—O3xi | 3.77 (10) |
O1—O3xxxvii | 5.38 (10) | O3—Ga3iv | 3.85 (6) |
O1—O2xvii | 4.92 (14) | O3—O21iii | 4.73 (9) |
O1—O2xvi | 4.92 (14) | O3—O3xv | 4.00 (11) |
O1—O2xxxviii | 4.92 (14) | O3—Laviii | 4.17 (4) |
O1—O21xxvi | 6.01 (8) | O3—Ga3xxiv | 4.19 (5) |
O1—O21iii | 6.01 (8) | O3—O21ii | 4.60 (8) |
O1—O21xxvii | 6.01 (8) | O3—O2xvii | 4.07 (7) |
O1—O3xxxix | 5.63 (5) | O3—Ga1xiii | 4.12 (6) |
O2—O21i | 1.46 (8) | O3—Nbxiii | 4.12 (6) |
O2—O21vi | 1.55 (9) | O3—O21xv | 3.97 (9) |
O2—O21v | 2.68 (9) | O3—O2xxxviii | 3.85 (7) |
O2—O2i | 3.14 (11) | O3—O2iii | 4.64 (7) |
O2—O2v | 3.14 (11) | O3—Lav | 4.40 (4) |
O2—O3i | 2.54 (7) | O3—Laxiii | 4.30 (6) |
O2—Laxxvi | 2.98 (6) | O3—Ga2lvii | 4.46 (4) |
O2—O3xviii | 2.54 (7) | O3—O2xxvii | 4.45 (8) |
O2—O2xvii | 2.08 (12) | O3—O2xxii | 4.41 (6) |
O2—O3xvi | 2.55 (8) | O3—O1lvii | 4.59 (7) |
O2—O1xiii | 3.16 (13) | O3—Ga2iv | 4.68 (6) |
O2—O21 | 3.81 (9) | O3—O21lvii | 4.74 (9) |
O2—O3xxvi | 3.40 (9) | O3—Laxi | 4.75 (4) |
O2—O21xiv | 2.93 (8) | O3—O1xiii | 4.85 (11) |
O2—Nbxxi | 3.37 (6) | O3—Ga3xxiii | 4.91 (5) |
O2—Ga1xxi | 3.37 (6) | O3—O2vi | 5.02 (7) |
O2—O1iv | 3.49 (7) | O3—O2lviii | 4.63 (6) |
O2—Ga2xix | 3.31 (6) | O3—O21lix | 4.51 (10) |
O2—O3 | 3.81 (6) | O3—O21vii | 4.31 (9) |
O2—Laxiii | 3.63 (6) | O3—O21xi | 5.42 (7) |
O2—O2iii | 4.03 (12) | O3—O3xiii | 4.9850 |
O2—Ga3xl | 3.73 (6) | O3—O3xxv | 4.9850 |
O2—Laxvi | 3.92 (6) | O3—O21xix | 5.08 (7) |
O2—Ga3v | 4.21 (6) | O3—O2i | 5.35 (7) |
O2—O21ii | 4.78 (9) | O3—O2ii | 5.50 (7) |
O2—Lav | 4.47 (6) | O3—O2lx | 5.15 (8) |
O2—Ga3xvi | 4.36 (6) | O3—Ga2xxv | 5.13 (5) |
O2—O3xvii | 4.07 (7) | O3—O1xi | 5.14 (5) |
O2—O2xli | 4.08 (11) | O3—O2xxiv | 4.95 (8) |
O2—O2xvi | 4.23 (5) | O3—Laxix | 5.11 (5) |
O2—O2xix | 4.23 (5) | O3—O2lvii | 5.46 (7) |
O2—O3vi | 3.85 (7) | O3—O2viii | 5.43 (8) |
O2—O21xv | 4.22 (10) | O3—O21lxi | 4.78 (8) |
O2—Ga3xxv | 4.50 (6) | O3—O21ix | 5.47 (7) |
O2—O3iii | 4.64 (7) | O3—O3xii | 5.15 (8) |
O2—Ga2xxv | 4.73 (6) | O3—O3xviii | 5.15 (8) |
O2—Laxviii | 4.28 (6) | O3—O2lxii | 4.95 (9) |
O2—O1xxvi | 4.71 (8) | O3—O21xxv | 4.98 (10) |
O2—O3ii | 4.45 (8) | O3—O1lxiii | 5.38 (10) |
O2—Ga2xvi | 4.58 (6) | O3—O21lvi | 5.32 (8) |
O2—Nbxx | 4.22 (6) | O3—Laxviii | 5.30 (5) |
O2—Ga1xx | 4.22 (6) | O3—Ga2xv | 5.28 (5) |
O2—O3xxi | 4.41 (6) | O3—O21v | 5.72 (9) |
Symmetry codes: (i) −y+1, x−y, z; (ii) −x+1, −x+y, −z; (iii) x−y, −y, −z; (iv) y, x−1, −z; (v) −x+y+1, −x+1, z; (vi) −x+1, −x+y, −z+1; (vii) −y+1, x−y, z−1; (viii) −x+y, −x, z; (ix) −y, x−y, z; (x) −x, −x+y, −z; (xi) y, x, −z; (xii) −y, x−y−1, z; (xiii) x, y, z+1; (xiv) x−y+1, −y+1, −z+1; (xv) y, x, −z+1; (xvi) y+1, x, −z+1; (xvii) x−y, −y, −z+1; (xviii) −x+y+1, −x, z; (xix) y, x−1, −z+1; (xx) x+1, y, z+1; (xxi) x+1, y, z; (xxii) x−1, y, z; (xxiii) x−1, y, z−1; (xxiv) −x+y+1, −x+1, z−1; (xxv) x, y, z−1; (xxvi) y+1, x, −z; (xxvii) −x+1, −x+y+1, −z; (xxviii) x−y+1, −y+1, −z; (xxix) −x+2, −x+y+1, −z; (xxx) x−y, −y+1, −z; (xxxi) x+1, y+1, z; (xxxii) y+1, x, −z−1; (xxxiii) −x+y+2, −x+1, z−1; (xxxiv) x, y+1, z−1; (xxxv) −x+y+1, −x, z−1; (xxxvi) −y, x−y, z−1; (xxxvii) x+1, y+1, z−1; (xxxviii) −x+1, −x+y+1, −z+1; (xxxix) x−y+1, −y, −z; (xl) −x+y+2, −x+1, z; (xli) −x+2, −x+y+1, −z+1; (xlii) y+1, x−1, −z+1; (xliii) x−y+1, −y, −z+1; (xliv) −x+y+1, −x+1, z+1; (xlv) x, y−1, z; (xlvi) −y+1, x−y, z+1; (xlvii) −x+y+1, −x, z+1; (xlviii) −y+1, x−y−1, z; (xlix) x−y, −y+1, −z+1; (l) x, y+1, z; (li) −x+y, −x+1, z; (lii) −y+1, x−y+1, z; (liii) −y, x−y, z+1; (liv) x+1, y+1, z+1; (lv) y+1, x+1, −z+1; (lvi) −x, −x+y, −z+1; (lvii) x−1, y−1, z; (lviii) x−y−1, −y, −z+1; (lix) −x+y, −x, z−1; (lx) x−y−1, −y, −z; (lxi) y−1, x−1, −z+1; (lxii) −y, x−y−1, z−1; (lxiii) x−1, y−1, z+1. |
Ga5.50La3Nb0.50O14 | V = 255.4 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.692 Å | Dx = 6.960 Mg m−3 |
b = 7.692 Å | ? radiation, λ = 0.54920 Å |
c = 4.985 Å | µ = 15.80 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 29.8°, θmin = 2.4° |
283 measured reflections | h = −10→10 |
283 independent reflections | k = −7→8 |
275 reflections with I > 2σ(I) | l = −7→7 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.145 | (Δ/σ)max < 0.001 |
wR(F2) = 0.356 | Δρmax = 4.00 e Å−3 |
S = 2.35 | Δρmin = −2.43 e Å−3 |
283 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
28 parameters | Extinction coefficient: 0.05 (4) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.0 (6) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 255.4 Å3 |
?, ? | Z = 1 |
a = 7.692 Å | ? radiation, λ = 0.54920 Å |
b = 7.692 Å | µ = 15.80 mm−1 |
c = 4.985 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
283 measured reflections | 275 reflections with I > 2σ(I) |
283 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.145 | 0 restraints |
wR(F2) = 0.356 | Δρmax = 4.00 e Å−3 |
S = 2.35 | Δρmin = −2.43 e Å−3 |
283 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
28 parameters | Absolute structure parameter: 0.0 (6) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4372 (8) | 0.0000 | 0.0000 | 0.050 (2) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.057 (5) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.495 (3) | 0.058 (4) | |
Ga3 | 0.7681 (13) | 0.0000 | 0.5000 | 0.045 (3) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.057 (5) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.15 (3) | 0.08 (3)* | |
O2 | 0.713 (9) | 0.145 (7) | 0.379 (13) | 0.08 (2)* | |
O3 | 0.167 (7) | −0.072 (7) | 0.240 (14) | 0.068 (15)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.063 (3) | 0.031 (3) | 0.046 (4) | 0.0154 (13) | 0.0064 (12) | 0.013 (2) |
Ga1 | 0.063 (7) | 0.063 (7) | 0.044 (12) | 0.031 (3) | 0.000 | 0.000 |
Ga2 | 0.071 (6) | 0.071 (6) | 0.031 (8) | 0.036 (3) | 0.000 | 0.000 |
Ga3 | 0.040 (4) | 0.058 (6) | 0.042 (6) | 0.029 (3) | −0.007 (2) | −0.014 (5) |
Nb | 0.063 (7) | 0.063 (7) | 0.044 (12) | 0.031 (3) | 0.000 | 0.000 |
La—O3i | 2.22 (6) | O2—O1x | 2.87 (12) |
La—O3 | 2.22 (6) | O2—O3xxiv | 3.47 (9) |
La—O1 | 2.39 (4) | O2—Nbxviii | 3.48 (6) |
La—O1ii | 2.39 (4) | O2—Ga1xviii | 3.48 (6) |
La—O2 | 2.64 (6) | O2—O1ii | 3.55 (7) |
La—O2i | 2.64 (6) | O2—Ga2xvii | 3.42 (5) |
La—O2ii | 2.92 (6) | O2—O3 | 3.73 (7) |
La—O2iii | 2.92 (6) | O2—Lax | 3.60 (7) |
La—Ga2 | 3.355 (12) | O2—O2i | 4.24 (13) |
La—Ga2ii | 3.355 (12) | O2—Ga3xliii | 3.75 (6) |
La—Ga1 | 3.363 (7) | O2—O3xiv | 3.90 (6) |
La—Nb | 3.363 (7) | O2—Laxii | 3.81 (6) |
Ga1—O3iv | 2.02 (5) | O2—Ga3iii | 4.12 (6) |
Ga1—O3 | 2.02 (5) | O2—O3xvi | 3.98 (7) |
Ga1—O3v | 2.02 (5) | O2—Ga3xii | 4.20 (5) |
Ga1—O3i | 2.02 (5) | O2—O2xliv | 4.00 (12) |
Ga1—O3vi | 2.02 (5) | O2—Laiii | 4.35 (5) |
Ga1—O3vii | 2.02 (5) | O2—O2xvii | 4.13 (5) |
Ga1—Laiv | 3.363 (7) | O2—O2xii | 4.13 (5) |
Ga1—Lavii | 3.363 (7) | O2—Ga3xxiii | 4.59 (7) |
Ga1—O2viii | 3.48 (6) | O2—Laxv | 4.45 (5) |
Ga1—O2ix | 3.48 (6) | O2—O3i | 4.60 (7) |
Ga1—O2iii | 3.48 (6) | O2—Ga2xxiii | 4.71 (7) |
Ga2—O1x | 1.77 (13) | O2—Nbxix | 4.26 (6) |
Ga2—O2 | 1.76 (5) | O2—Ga1xix | 4.26 (6) |
Ga2—O2xi | 1.76 (5) | O2—O1xxiv | 4.58 (7) |
Ga2—O2iii | 1.76 (5) | O2—O3xxxiii | 4.67 (8) |
Ga2—Ga3 | 3.030 (7) | O2—Ga2xii | 4.48 (6) |
Ga2—Ga3xii | 3.030 (7) | O2—Ga3xlv | 4.47 (5) |
Ga2—Ga3iii | 3.030 (7) | O2—O3xviii | 4.61 (5) |
Ga2—O3xiii | 3.16 (5) | O2—Ga3xvii | 4.79 (6) |
Ga2—O3xii | 3.16 (5) | O2—O3xiii | 4.75 (6) |
Ga2—O3xiv | 3.16 (5) | O2—O3xlvi | 4.74 (6) |
Ga2—O1 | 3.22 (13) | O2—O2x | 4.9850 |
Ga2—Laiii | 3.355 (12) | O2—O2xxiii | 4.9850 |
Ga3—O2xiv | 1.50 (5) | O2—O2xxviii | 5.37 (13) |
Ga3—O2 | 1.50 (5) | O2—O3iii | 5.17 (6) |
Ga3—O3xv | 1.80 (6) | O2—O2xiii | 4.93 (8) |
Ga3—O3xii | 1.80 (6) | O2—O2xvi | 4.93 (8) |
Ga3—O3xi | 2.49 (6) | O2—O2ii | 5.47 (9) |
Ga3—O3xvi | 2.49 (6) | O2—O2xxiv | 5.47 (9) |
Ga3—Ga2xvii | 3.030 (7) | O2—Laxlvii | 5.00 (6) |
Ga3—Nbxviii | 3.065 (6) | O2—O2xliii | 5.07 (10) |
Ga3—Nbxix | 3.065 (6) | O2—O2xlviii | 5.07 (10) |
Ga3—O1ii | 3.50 (6) | O2—O3viii | 5.34 (7) |
Ga3—O1x | 3.50 (6) | O2—O3xlix | 4.96 (10) |
Nb—O3iv | 2.02 (5) | O2—O3xli | 5.33 (7) |
Nb—O3 | 2.02 (5) | O2—O3xxvi | 5.28 (7) |
Nb—O3v | 2.02 (5) | O2—O3l | 5.02 (10) |
Nb—O3i | 2.02 (5) | O2—Lal | 5.08 (6) |
Nb—O3vi | 2.02 (5) | O2—Ga2ii | 5.51 (6) |
Nb—O3vii | 2.02 (5) | O2—O1xvii | 5.11 (13) |
Nb—Ga3xx | 3.065 (6) | O2—O3v | 5.38 (9) |
Nb—Ga3xxi | 3.065 (6) | O2—Ga3xxxi | 5.74 (7) |
Nb—Ga3ii | 3.065 (6) | O2—Laii | 5.78 (6) |
Nb—Ga3iii | 3.065 (6) | O2—O2xxi | 5.75 (4) |
Nb—Ga3xxii | 3.065 (6) | O2—O2xlvii | 5.75 (4) |
Nb—Ga3xvii | 3.065 (6) | O2—O2xlix | 5.75 (4) |
O1—Ga2xxiii | 1.77 (13) | O2—O2xxv | 5.75 (4) |
O1—Laiii | 2.39 (4) | O2—O2viii | 6.10 (10) |
O1—Laxxiv | 2.39 (4) | O2—O2xxxiii | 6.10 (10) |
O1—O2 | 3.12 (11) | O2—O3x | 5.65 (9) |
O1—O2xi | 3.12 (11) | O2—O2li | 5.83 (9) |
O1—O2iii | 3.12 (11) | O2—O2xv | 5.83 (9) |
O1—O3viii | 2.91 (6) | O2—Laxliii | 5.97 (6) |
O1—O3i | 2.91 (6) | O2—O3xxv | 6.19 (10) |
O1—O3xxiv | 2.91 (6) | O2—O1xii | 5.87 (11) |
O1—O2xxv | 2.87 (12) | O3—Ga3xvii | 1.80 (6) |
O1—O2xxi | 2.87 (12) | O3—Ga3iii | 2.49 (6) |
O1—O2xxiii | 2.87 (12) | O3—O2iii | 2.57 (8) |
O1—Ga3xxiv | 3.50 (6) | O3—O3i | 2.58 (12) |
O1—Ga3xxi | 3.50 (6) | O3—O2xvii | 2.47 (8) |
O1—Ga3xxiii | 3.50 (6) | O3—O2li | 2.69 (5) |
O1—O2xxiv | 3.55 (7) | O3—O3xiv | 2.76 (14) |
O1—O2viii | 3.55 (7) | O3—O3vii | 2.82 (9) |
O1—O2i | 3.55 (7) | O3—O3v | 2.82 (9) |
O1—O3iii | 4.04 (9) | O3—O1ii | 2.91 (6) |
O1—O3xi | 4.04 (9) | O3—Ga2xvii | 3.16 (4) |
O1—O3 | 4.04 (9) | O3—O2ii | 3.47 (9) |
O1—Ga3xii | 4.44 (10) | O3—O3vi | 3.27 (11) |
O1—Ga3iii | 4.44 (10) | O3—O3lii | 3.41 (13) |
O1—Ga1xxvi | 4.50 (2) | O3—Laii | 3.54 (5) |
O1—Nbxxvi | 4.50 (2) | O3—Ga3xxii | 3.62 (6) |
O1—Ga1xviii | 4.50 (2) | O3—Ga3ii | 3.90 (7) |
O1—Nbxviii | 4.50 (2) | O3—O3iv | 3.98 (10) |
O1—O2xxvii | 4.58 (7) | O3—O2xiv | 3.90 (6) |
O1—O2xxviii | 4.58 (7) | O3—O3xxxvii | 4.10 (13) |
O1—O2ii | 4.58 (7) | O3—Nbx | 4.12 (7) |
O1—O3xxiii | 4.66 (10) | O3—Ga1x | 4.12 (7) |
O1—O3xxi | 4.66 (10) | O3—O2xiii | 3.98 (7) |
O1—O3xxv | 4.66 (10) | O3—Lax | 4.22 (6) |
O1—O1iv | 4.69 (8) | O3—Ga3xxi | 4.26 (6) |
O1—O1xxiv | 4.69 (8) | O3—Lavii | 4.22 (5) |
O1—O1ii | 4.69 (8) | O3—O2i | 4.60 (7) |
O1—O3xxvi | 4.68 (7) | O3—Laiii | 4.44 (5) |
O1—O3v | 4.68 (7) | O3—Ga2liii | 4.44 (5) |
O1—O3xv | 4.68 (7) | O3—O2viii | 4.67 (8) |
O1—Ga2iv | 4.76 (5) | O3—O2xxii | 4.61 (5) |
O1—Ga2xxiv | 4.76 (5) | O3—O1x | 4.66 (10) |
O1—Ga2ii | 4.76 (5) | O3—Ga2ii | 4.66 (7) |
O1—Laxxiii | 4.81 (11) | O3—O1liii | 4.68 (7) |
O1—Laxxi | 4.81 (11) | O3—O2xvi | 4.75 (6) |
O1—Laxxix | 4.81 (11) | O3—Laiv | 4.84 (5) |
O1—O1x | 4.9850 | O3—O2liv | 4.74 (6) |
O1—O1xxiii | 4.9850 | O3—O3li | 4.98 (9) |
O1—Ga3xxx | 5.09 (5) | O3—O3xv | 4.98 (9) |
O1—Ga3ii | 5.09 (5) | O3—O3x | 4.9850 |
O1—Ga3xxxi | 5.09 (5) | O3—O3xxiii | 4.9850 |
O1—O3xxxii | 5.18 (5) | O3—Ga3xx | 5.00 (5) |
O1—O3iv | 5.18 (5) | O3—Laxvii | 5.04 (5) |
O1—O3xxxiii | 5.18 (5) | O3—O2xi | 5.17 (6) |
O1—O3xxxiv | 5.23 (10) | O3—Ga2xxiii | 5.13 (6) |
O1—O3xxxv | 5.23 (10) | O3—O1iv | 5.18 (5) |
O1—O3xxxvi | 5.23 (10) | O3—O2xxxiii | 5.34 (7) |
O1—O2xii | 5.11 (13) | O3—O2xxi | 4.96 (10) |
O1—O2xiii | 5.11 (13) | O3—Laxv | 5.21 (6) |
O1—O2xiv | 5.11 (13) | O3—O2ix | 5.33 (7) |
O1—O3xiii | 5.37 (12) | O3—O1lv | 5.23 (10) |
O1—O3xii | 5.37 (12) | O3—O2liii | 5.28 (7) |
O1—O3xiv | 5.37 (12) | O3—O2lvi | 5.02 (10) |
O1—Ga2xxxvii | 5.51 (7) | O3—Ga2xxxvii | 5.33 (5) |
O1—Ga2xii | 5.51 (7) | O3—O2vii | 5.38 (9) |
O1—Ga2xvii | 5.51 (7) | O3—O1xvii | 5.37 (12) |
O1—O1xxxviii | 5.64 (16) | O3—Lalvii | 5.55 (6) |
O1—O1xxxix | 5.64 (16) | O3—Ga3xxiii | 5.72 (6) |
O1—O1xxix | 5.64 (16) | O3—Ga2lviii | 5.65 (6) |
O1—Laxxvi | 5.621 (17) | O3—Laxlvii | 5.71 (6) |
O1—Laiv | 5.621 (17) | O3—Laxxiv | 5.72 (5) |
O1—Laxv | 5.621 (17) | O3—O3ii | 5.72 (10) |
O1—O3xl | 5.69 (5) | O3—O3xxiv | 5.72 (10) |
O1—O3vi | 5.69 (5) | O3—O1lix | 5.69 (5) |
O1—O3xli | 5.69 (5) | O3—O3lvii | 5.73 (4) |
O1—O2xlii | 5.87 (11) | O3—O3lx | 5.73 (4) |
O2—O3xi | 2.57 (8) | O3—O3lxi | 5.73 (4) |
O2—O2xiv | 2.28 (11) | O3—O3xxxv | 5.73 (4) |
O2—O3xii | 2.47 (8) | O3—O3xvii | 5.80 (7) |
O2—O3xv | 2.69 (5) | O3—O3xii | 5.80 (7) |
O2—Laxxiv | 2.92 (6) | O3—O2xxiii | 5.65 (9) |
O2—O2iii | 2.87 (9) | O3—O2xlvii | 6.19 (10) |
O2—O2xi | 2.87 (9) | O3—Laxxii | 6.03 (5) |
Symmetry codes: (i) x−y, −y, −z; (ii) y, x−1, −z; (iii) −x+y+1, −x+1, z; (iv) y, x, −z; (v) −y, x−y, z; (vi) −x, −x+y, −z; (vii) −x+y, −x, z; (viii) −x+1, −x+y+1, −z; (ix) x−y−1, −y, −z; (x) x, y, z+1; (xi) −y+1, x−y, z; (xii) y+1, x, −z+1; (xiii) −x+1, −x+y+1, −z+1; (xiv) x−y, −y, −z+1; (xv) −x+y+1, −x, z; (xvi) −x+1, −x+y, −z+1; (xvii) y, x−1, −z+1; (xviii) x+1, y, z; (xix) x+1, y, z+1; (xx) x−1, y, z−1; (xxi) −x+y+1, −x+1, z−1; (xxii) x−1, y, z; (xxiii) x, y, z−1; (xxiv) y+1, x, −z; (xxv) −y+1, x−y, z−1; (xxvi) x+1, y+1, z; (xxvii) x−y, −y+1, −z; (xxviii) −x+2, −x+y+1, −z; (xxix) y+1, x, −z−1; (xxx) x, y+1, z−1; (xxxi) −x+y+2, −x+1, z−1; (xxxii) x−y+1, −y+1, −z; (xxxiii) −x+1, −x+y, −z; (xxxiv) x+1, y+1, z−1; (xxxv) −y, x−y, z−1; (xxxvi) −x+y+1, −x, z−1; (xxxvii) y, x, −z+1; (xxxviii) y, x, −z−1; (xxxix) y, x−1, −z−1; (xl) y+1, x+1, −z; (xli) x−y+1, −y, −z; (xlii) x−y, −y+1, −z+1; (xliii) −x+y+2, −x+1, z; (xliv) −x+2, −x+y+1, −z+1; (xlv) y+1, x−1, −z+1; (xlvi) x−y+1, −y, −z+1; (xlvii) −x+y+1, −x+1, z+1; (xlviii) −y+1, x−y−1, z; (xlix) −y+1, x−y, z+1; (l) −x+y+1, −x, z+1; (li) −y, x−y−1, z; (lii) −x, −x+y, −z+1; (liii) x−1, y−1, z; (liv) x−y−1, −y, −z+1; (lv) x−1, y−1, z+1; (lvi) −y, x−y−1, z−1; (lvii) −x+y, −x, z+1; (lviii) x−1, y−1, z−1; (lix) y−1, x−1, −z; (lx) −y, x−y, z+1; (lxi) −x+y, −x, z−1. |
Ga11La6NbO28 | V = 511.3 Å3 |
Mr = 2141.29 | Z = 1 |
?, ? | F(000) = 948 |
a = 4.985 Å | Dx = 6.955 Mg m−3 |
b = 7.695 Å | ? radiation, λ = 0.54920 Å |
c = 13.328 Å | µ = 15.79 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 90° |
Radiation source: fine-focus sealed tube | Rint = 0.072 |
Graphite monochromator | θmax = 30.0°, θmin = 2.4° |
485 measured reflections | h = −7→7 |
341 independent reflections | k = −14→13 |
325 reflections with I > 2σ(I) | l = −13→14 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.123 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.300 | (Δ/σ)max = 0.073 |
S = 2.14 | Δρmax = 2.22 e Å−3 |
341 reflections | Δρmin = −1.58 e Å−3 |
67 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
1 restraint | Absolute structure parameter: −0.2 (4) |
Ga11La6NbO28 | γ = 90° |
Mr = 2141.29 | V = 511.3 Å3 |
?, ? | Z = 1 |
a = 4.985 Å | ? radiation, λ = 0.54920 Å |
b = 7.695 Å | µ = 15.79 mm−1 |
c = 13.328 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
485 measured reflections | 325 reflections with I > 2σ(I) |
341 independent reflections | Rint = 0.072 |
R[F2 > 2σ(F2)] = 0.123 | 1 restraint |
wR(F2) = 0.300 | Δρmax = 2.22 e Å−3 |
S = 2.14 | Δρmin = −1.58 e Å−3 |
341 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
67 parameters | Absolute structure parameter: −0.2 (4) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | 0.0011 (12) | 0.2201 (5) | 0.7824 (5) | 0.0483 (15) | |
La2 | 0.0000 | 0.5610 (9) | 0.0000 | 0.066 (4) | |
Ga1 | 0.0000 | −0.0047 (14) | 0.0000 | 0.071 (5) | 0.50 |
Nb | 0.0000 | −0.0047 (14) | 0.0000 | 0.071 (5) | 0.50 |
Ga2 | 0.5042 (19) | 0.5088 (10) | 0.1680 (12) | 0.070 (4) | |
Ga3 | 0.5000 | 0.2352 (12) | 0.0000 | 0.073 (6) | |
Ga4 | 0.500 (3) | 0.3792 (12) | 0.6150 (11) | 0.042 (3) | |
O1 | 0.172 (11) | 0.466 (5) | 0.184 (6) | 0.030* | |
O2 | 0.392 (13) | 0.335 (5) | 0.900 (6) | 0.030* | |
O3 | 0.372 (11) | 0.870 (5) | 0.213 (5) | 0.030* | |
O4 | 0.426 (13) | 0.687 (4) | 0.871 (6) | 0.030* | |
O5 | 0.785 (13) | 0.136 (5) | 0.935 (6) | 0.030* | |
O6 | 0.768 (11) | 0.057 (5) | 0.124 (6) | 0.030* | |
O7 | 0.689 (14) | 0.767 (4) | 0.910 (6) | 0.030* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.055 (2) | 0.0376 (14) | 0.053 (4) | 0.0085 (18) | 0.025 (3) | −0.0111 (18) |
La2 | 0.071 (6) | 0.063 (4) | 0.063 (9) | 0.000 | 0.025 (6) | 0.000 |
Ga1 | 0.084 (6) | 0.036 (4) | 0.095 (14) | 0.000 | 0.063 (7) | 0.000 |
Nb | 0.084 (6) | 0.036 (4) | 0.095 (14) | 0.000 | 0.063 (7) | 0.000 |
Ga2 | 0.042 (5) | 0.030 (2) | 0.137 (13) | −0.009 (4) | 0.022 (7) | −0.024 (5) |
Ga3 | 0.031 (7) | 0.016 (3) | 0.171 (19) | 0.000 | 0.028 (9) | 0.000 |
Ga4 | 0.036 (5) | 0.045 (3) | 0.044 (10) | −0.017 (3) | 0.007 (5) | −0.005 (4) |
La1—O5i | 2.40 (7) | O3—O2xxv | 2.51 (10) |
La1—O6ii | 2.11 (7) | O3—O4xxv | 3.24 (8) |
La1—O1iii | 2.51 (5) | O3—O1xxxii | 2.76 (10) |
La1—O1iv | 2.12 (4) | O3—La1xxxiv | 3.28 (5) |
La1—O4v | 2.96 (8) | O3—O1xxxv | 3.13 (7) |
La1—O3iii | 2.37 (5) | O3—O6xxxvi | 3.54 (9) |
La1—O3vi | 3.28 (5) | O3—Ga1xiii | 3.52 (7) |
La1—O2 | 2.65 (7) | O3—Nbxiii | 3.52 (7) |
La1—Ga2vii | 3.332 (14) | O3—La1xxiv | 3.47 (6) |
La1—Ga2ii | 3.384 (12) | O3—O6xxxii | 3.32 (7) |
La1—Nbviii | 3.377 (9) | O3—Ga3xiii | 4.04 (5) |
La1—Ga1viii | 3.377 (9) | O3—La1xxxiii | 4.13 (5) |
La2—O7ii | 2.52 (7) | O3—O5xxv | 4.04 (11) |
La2—O7ix | 2.52 (7) | O3—O7xi | 4.41 (9) |
La2—O1x | 2.70 (8) | O3—O2xxxiii | 4.05 (7) |
La2—O1 | 2.70 (8) | O3—Ga3xxviii | 4.02 (7) |
La2—O2iv | 2.94 (5) | O3—O3xxii | 4.17 (5) |
La2—O2xi | 2.94 (5) | O3—O3xxxii | 4.17 (5) |
La2—O4iv | 2.90 (6) | O3—Ga4xxxiii | 4.59 (5) |
La2—O4xi | 2.90 (6) | O3—O4iv | 4.36 (9) |
La2—Ga2i | 3.359 (12) | O3—Ga1xxxvii | 4.33 (5) |
La2—Ga2xii | 3.359 (12) | O3—Nbxxxvii | 4.33 (5) |
La2—Nbxiii | 3.342 (13) | O3—La2xxviii | 4.50 (6) |
La2—Ga1xiii | 3.342 (13) | O3—Ga4xxxii | 4.41 (7) |
Ga1—O6i | 2.07 (6) | O3—Ga2xiii | 5.00 (4) |
Ga1—O6xii | 2.07 (6) | O3—O1xiii | 4.71 (6) |
Ga1—O7xiv | 2.63 (7) | O3—O5xxxviii | 4.54 (8) |
Ga1—O7xv | 2.63 (7) | O3—Ga4xxxviii | 4.54 (6) |
Ga1—O5ii | 1.75 (7) | O3—O6xxxix | 4.77 (10) |
Ga1—O5ix | 1.75 (7) | O3—O7ix | 5.34 (11) |
Ga1—La1iv | 3.377 (9) | O3—Ga2xxxv | 4.77 (5) |
Ga1—La1xi | 3.377 (9) | O3—O7xxv | 4.33 (9) |
Ga1—La2xvi | 3.342 (13) | O3—O5xl | 4.70 (9) |
Ga1—O3xvii | 3.52 (7) | O3—Ga4ii | 4.46 (5) |
Ga1—O3xvi | 3.52 (7) | O3—O2xli | 5.30 (10) |
Ga1—O3xviii | 4.33 (5) | O3—O2ii | 4.53 (6) |
Nb—O6i | 2.07 (6) | O3—O5xlii | 5.07 (8) |
Nb—O6xii | 2.07 (6) | O3—O3xxiii | 4.9850 (5) |
Nb—O7xiv | 2.63 (7) | O3—O3i | 4.9850 (4) |
Nb—O7xv | 2.63 (7) | O3—La2xxix | 5.16 (7) |
Nb—O5ii | 1.75 (7) | O3—O7xliii | 5.02 (8) |
Nb—O5ix | 1.75 (7) | O3—O4xi | 4.78 (10) |
Nb—Ga3 | 3.102 (9) | O3—O2xl | 5.50 (9) |
Nb—Ga4xix | 3.058 (15) | O3—La2xxiii | 4.84 (5) |
Nb—Ga4xx | 3.058 (15) | O3—O1xxiii | 5.07 (7) |
Nb—Ga4xxi | 3.060 (11) | O3—Nbxxviii | 5.14 (5) |
Nb—Ga4xxii | 3.060 (11) | O3—Ga1xxviii | 5.14 (5) |
Nb—Ga3i | 3.102 (9) | O3—O3xix | 5.44 (7) |
Ga2—O3xxii | 2.01 (7) | O3—O3xxxv | 5.44 (7) |
Ga2—O2ii | 1.69 (5) | O3—Ga2i | 5.18 (6) |
Ga2—O4ii | 1.51 (4) | O3—Ga3xxxvi | 5.90 (6) |
Ga2—O1 | 1.70 (6) | O3—Ga4xxiv | 5.77 (5) |
Ga2—La2xxiii | 3.359 (12) | O3—La1iv | 5.33 (4) |
Ga2—La1xxiv | 3.332 (14) | O3—O3xii | 5.81 (13) |
Ga2—La1ii | 3.384 (11) | O3—Nbxxix | 5.72 (7) |
Ga2—La1xxv | 3.355 (11) | O3—La2xiii | 6.31 (5) |
Ga2—La1iv | 3.423 (10) | O3—La1ii | 5.90 (5) |
Ga2—O3 | 2.92 (4) | O3—O3x | 6.77 (15) |
Ga2—O3xvi | 5.00 (4) | O3—O3xliv | 7.42 (10) |
Ga3—O2ii | 1.63 (7) | O3—O3xlv | 7.42 (10) |
Ga3—O2xi | 1.63 (7) | O3—O3ii | 7.77 (14) |
Ga3—O5ii | 1.83 (6) | O3—O3xx | 7.6949 |
Ga3—O5xi | 1.83 (6) | O3—O3xxv | 7.6949 |
Ga3—Nbxxiii | 3.102 (9) | O3—O3iii | 7.6950 |
Ga3—La2xxiii | 3.535 (8) | O3—O3xxviii | 7.6950 |
Ga3—O3xxvi | 4.04 (5) | O3—O3xvi | 7.6950 (1) |
Ga3—O3xvi | 4.04 (5) | O3—O3xlvi | 8.44 (10) |
Ga3—O3xxii | 4.02 (7) | O3—O3iv | 8.51 (12) |
Ga3—O3xx | 4.02 (7) | O4—Ga4xli | 1.54 (4) |
Ga4—O4xxvii | 1.54 (4) | O4—Ga2ii | 1.51 (4) |
Ga4—O3iii | 1.45 (6) | O4—O3ii | 2.05 (7) |
Ga4—O7xxvii | 1.32 (7) | O4—La1xlvii | 2.96 (8) |
Ga4—O6xxviii | 1.92 (5) | O4—O3iii | 3.24 (8) |
Ga4—Nbxxviii | 3.058 (15) | O4—La2viii | 2.90 (6) |
Ga4—Nbxxix | 3.060 (11) | O4—O3iv | 4.36 (9) |
Ga4—La1xxiii | 3.567 (16) | O4—O3viii | 4.78 (10) |
Ga4—O3xv | 4.59 (5) | O5—Ga3viii | 1.83 (6) |
Ga4—O3xxii | 4.41 (7) | O5—Nbxlviii | 1.75 (7) |
Ga4—O3xxx | 4.54 (6) | O5—Ga1xlviii | 1.75 (7) |
Ga4—O3ii | 4.46 (5) | O5—La1xxiii | 2.40 (7) |
O1—La1xxv | 2.51 (5) | O5—O3xv | 2.95 (9) |
O1—La1iv | 2.12 (4) | O5—O3iii | 4.04 (11) |
O1—O3xxii | 2.76 (10) | O5—O3xxx | 4.54 (8) |
O1—O3xix | 3.13 (7) | O5—O3xxxi | 4.70 (9) |
O1—O3 | 3.29 (6) | O5—O3xlix | 5.07 (8) |
O1—O3xvi | 4.71 (6) | O6—Ga4xx | 1.92 (5) |
O1—O3i | 5.07 (7) | O6—Nbxxiii | 2.07 (6) |
O2—Ga3viii | 1.63 (7) | O6—Ga1xxiii | 2.07 (6) |
O2—Ga2ii | 1.69 (5) | O6—La1ii | 2.11 (7) |
O2—La2viii | 2.94 (5) | O6—O3xvi | 2.71 (7) |
O2—O3iii | 2.51 (10) | O6—O3l | 3.54 (9) |
O2—O3xv | 4.05 (7) | O6—O3xxii | 3.32 (7) |
O2—O3xxvii | 5.30 (10) | O6—O3xxvi | 4.77 (10) |
O2—O3ii | 4.53 (6) | O7—Ga4xli | 1.32 (6) |
O2—O3xxxi | 5.50 (9) | O7—Nbli | 2.63 (7) |
O3—Ga4xxv | 1.45 (6) | O7—Ga1li | 2.63 (7) |
O3—Ga2xxxii | 2.01 (7) | O7—La2xlviii | 2.52 (7) |
O3—O4ii | 2.05 (7) | O7—O3ii | 1.84 (9) |
O3—O6xiii | 2.71 (7) | O7—O3viii | 4.41 (9) |
O3—O5xxxiii | 2.95 (9) | O7—O3xlviii | 5.34 (11) |
O3—La1xxv | 2.37 (5) | O7—O3iii | 4.33 (9) |
O3—O7ii | 1.84 (9) | O7—O3xliii | 5.02 (8) |
Symmetry codes: (i) x−1, y, z; (ii) −x+1, y, −z+1; (iii) x, y−1/2, z+1/2; (iv) −x, y, −z+1; (v) −x, y−1/2, −z+3/2; (vi) −x, y−1, −z+1; (vii) x−1, y−1/2, z+1/2; (viii) x, y, z+1; (ix) x−1, y, z−1; (x) −x, y, −z; (xi) x, y, z−1; (xii) −x+1, y, −z; (xiii) x, y+1, z; (xiv) x−1, y−1, z−1; (xv) −x+1, y−1, −z+1; (xvi) x, y−1, z; (xvii) −x, y−1, −z; (xviii) x−1, y−1, z; (xix) −x, y−1/2, −z+1/2; (xx) x, y−1/2, z−1/2; (xxi) x−1, y−1/2, z−1/2; (xxii) −x+1, y−1/2, −z+1/2; (xxiii) x+1, y, z; (xxiv) x+1, y+1/2, z−1/2; (xxv) x, y+1/2, z−1/2; (xxvi) −x+1, y−1, −z; (xxvii) −x+1, y−1/2, −z+3/2; (xxviii) x, y+1/2, z+1/2; (xxix) x+1, y+1/2, z+1/2; (xxx) x+1, y−1/2, z+1/2; (xxxi) x, y−1, z+1; (xxxii) −x+1, y+1/2, −z+1/2; (xxxiii) −x+1, y+1, −z+1; (xxxiv) −x, y+1, −z+1; (xxxv) −x, y+1/2, −z+1/2; (xxxvi) x−1, y+1, z; (xxxvii) x+1, y+1, z; (xxxviii) x−1, y+1/2, z−1/2; (xxxix) −x+1, y+1, −z; (xl) x, y+1, z−1; (xli) −x+1, y+1/2, −z+3/2; (xlii) −x+2, y+1, −z+1; (xliii) −x+2, y, −z+1; (xliv) −x+2, y−1/2, −z+1/2; (xlv) −x+2, y+1/2, −z+1/2; (xlvi) −x+2, y, −z; (xlvii) −x, y+1/2, −z+3/2; (xlviii) x+1, y, z+1; (xlix) −x+2, y−1, −z+1; (l) x+1, y−1, z; (li) x+1, y+1, z+1. |
Ga11La6NbO28 | V = 507.7 Å3 |
Mr = 2141.29 | Z = 1 |
?, ? | F(000) = 948 |
a = 4.970 Å | Dx = 7.003 Mg m−3 |
b = 7.680 Å | ? radiation, λ = 0.54920 Å |
c = 13.302 Å | µ = 15.90 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 90° |
Radiation source: fine-focus sealed tube | Rint = 0.071 |
Graphite monochromator | θmax = 29.9°, θmin = 3.2° |
433 measured reflections | h = −5→7 |
295 independent reflections | k = −13→13 |
273 reflections with I > 2σ(I) | l = −13→14 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.118 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.300 | (Δ/σ)max = 0.269 |
S = 2.43 | Δρmax = 2.15 e Å−3 |
295 reflections | Δρmin = −2.13 e Å−3 |
67 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
1 restraint | Absolute structure parameter: −0.4 (5) |
Ga11La6NbO28 | γ = 90° |
Mr = 2141.29 | V = 507.7 Å3 |
?, ? | Z = 1 |
a = 4.970 Å | ? radiation, λ = 0.54920 Å |
b = 7.680 Å | µ = 15.90 mm−1 |
c = 13.302 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
433 measured reflections | 273 reflections with I > 2σ(I) |
295 independent reflections | Rint = 0.071 |
R[F2 > 2σ(F2)] = 0.118 | (Δ/σ)max = 0.269 |
wR(F2) = 0.300 | Δρmax = 2.15 e Å−3 |
S = 2.43 | Δρmin = −2.13 e Å−3 |
295 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
67 parameters | Absolute structure parameter: −0.4 (5) |
1 restraint |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.0030 (9) | 0.2196 (6) | 0.7795 (3) | 0.0528 (10) | |
La2 | 0.0000 | 0.5606 (6) | 0.0000 | 0.060 (2) | |
Ga1 | 0.0000 | 0.0133 (14) | 0.0000 | 0.050 (2) | 0.50 |
Nb | 0.0000 | 0.0133 (14) | 0.0000 | 0.050 (2) | 0.50 |
Ga2 | 0.4977 (7) | 0.5049 (16) | 0.1690 (12) | 0.054 (2) | |
Ga3 | 0.5000 | 0.2276 (16) | 0.0000 | 0.057 (4) | |
Ga4 | 0.4998 (19) | 0.3829 (13) | 0.6182 (5) | 0.0508 (16) | |
O1 | 0.136 (5) | 0.461 (4) | 0.175 (5) | 0.030* | |
O2 | 0.351 (6) | 0.319 (5) | 0.926 (3) | 0.030* | |
O3 | 0.371 (7) | 0.868 (5) | 0.254 (3) | 0.030* | |
O4 | 0.326 (7) | 0.666 (5) | 0.834 (3) | 0.030* | |
O5 | 0.795 (7) | 0.128 (5) | 0.909 (3) | 0.030* | |
O6 | 0.773 (8) | 0.061 (4) | 0.123 (3) | 0.030* | |
O7 | 0.714 (6) | 0.791 (5) | 0.907 (3) | 0.030* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0427 (15) | 0.0449 (16) | 0.071 (2) | −0.0010 (15) | 0.029 (2) | −0.0188 (16) |
La2 | 0.073 (4) | 0.050 (4) | 0.058 (4) | 0.000 | 0.024 (4) | 0.000 |
Ga1 | 0.034 (3) | 0.023 (3) | 0.095 (6) | 0.000 | 0.028 (5) | 0.000 |
Nb | 0.034 (3) | 0.023 (3) | 0.095 (6) | 0.000 | 0.028 (5) | 0.000 |
Ga2 | 0.016 (2) | 0.052 (3) | 0.093 (5) | −0.001 (6) | −0.009 (6) | 0.021 (7) |
Ga3 | 0.059 (6) | 0.054 (5) | 0.060 (7) | 0.000 | 0.004 (6) | 0.000 |
Ga4 | 0.050 (3) | 0.055 (3) | 0.047 (3) | −0.016 (3) | 0.039 (3) | 0.014 (3) |
La1—O6i | 2.11 (4) | O3—O6xiv | 3.04 (5) |
La1—O1ii | 2.06 (3) | O3—O5xxx | 3.06 (5) |
La1—O3iii | 2.20 (4) | O3—O1xxxi | 2.78 (5) |
La1—O5iv | 2.11 (4) | O3—O4xxiii | 2.53 (5) |
La1—O1iii | 2.52 (5) | O3—La1xxxii | 3.29 (4) |
La1—O2 | 2.74 (3) | O3—O6xxix | 2.95 (5) |
La1—O4v | 2.25 (4) | O3—La1xxiv | 3.33 (3) |
La1—O7vi | 2.92 (4) | O3—O6xxxiii | 3.75 (5) |
La1—O3vii | 3.29 (4) | O3—Ga1xiv | 4.01 (4) |
La1—Ga2viii | 3.322 (11) | O3—Nbxiv | 4.01 (4) |
La1—Ga2iii | 3.328 (11) | O3—Ga3xxvi | 3.50 (4) |
La1—Nbix | 3.333 (7) | O3—O5xxiii | 3.48 (5) |
La2—O7i | 2.58 (4) | O3—Ga3xiv | 4.42 (4) |
La2—O7x | 2.58 (4) | O3—O2xxx | 4.44 (5) |
La2—O1 | 2.54 (6) | O3—La1xxx | 4.17 (4) |
La2—O1xi | 2.54 (6) | O3—O3xxii | 4.05 (2) |
La2—O4xii | 2.85 (4) | O3—O3xxix | 4.05 (2) |
La2—O4ii | 2.85 (4) | O3—O7xxiii | 4.19 (5) |
La2—O2ii | 2.73 (3) | O3—Nbxxxiv | 4.74 (4) |
La2—O2xii | 2.73 (3) | O3—Ga1xxxiv | 4.74 (4) |
La2—Ga2xiii | 3.387 (11) | O3—O4ii | 3.97 (5) |
La2—Ga2iv | 3.387 (11) | O3—Ga4i | 4.14 (4) |
La2—Ga1xiv | 3.477 (12) | O3—O7xii | 4.96 (5) |
La2—Nbxiv | 3.477 (12) | O3—Ga4xxix | 5.00 (4) |
Ga1—O5i | 1.81 (4) | O3—La2xxvi | 4.03 (4) |
Ga1—O5x | 1.81 (4) | O3—O5xxxv | 3.97 (5) |
Ga1—O6iv | 2.03 (4) | O3—O2i | 5.04 (5) |
Ga1—O6xiii | 2.03 (4) | O3—Ga4xxx | 4.35 (4) |
Ga1—La1ii | 3.333 (7) | O3—Ga4xxxv | 4.69 (4) |
Ga1—La1xii | 3.333 (7) | O3—O1xiv | 4.82 (5) |
Ga1—La2xv | 3.477 (12) | O3—O5xxxvi | 5.44 (5) |
Ga1—O3xvi | 4.01 (4) | O3—Ga2xxxi | 4.56 (3) |
Ga1—O3xv | 4.01 (4) | O3—O6xxxvii | 5.29 (6) |
Ga1—O3xvii | 4.74 (4) | O3—O4xii | 5.80 (5) |
Ga1—O3xviii | 4.74 (4) | O3—La2xxv | 5.18 (4) |
Ga1—O3xix | 4.64 (4) | O3—O3iv | 4.9700 (3) |
Nb—O5i | 1.81 (4) | O3—O3xxv | 4.9700 (3) |
Nb—O5x | 1.81 (4) | O3—Ga2xiv | 5.06 (4) |
Nb—O6iv | 2.03 (4) | O3—O7xxxviii | 5.07 (5) |
Nb—O6xiii | 2.03 (4) | O3—O5xxxix | 4.91 (5) |
Nb—Ga4xix | 3.106 (10) | O3—O5xl | 5.09 (5) |
Nb—Ga4xx | 3.106 (10) | O3—O1xxv | 5.04 (5) |
Nb—Ga4xxi | 3.107 (9) | O3—Ga1xxvi | 4.64 (4) |
Nb—Ga4xxii | 3.107 (9) | O3—Nbxxvi | 4.64 (4) |
Nb—Ga3 | 2.980 (9) | O3—La2xxvii | 4.76 (4) |
Nb—Ga3iv | 2.980 (9) | O3—Ga2iv | 5.28 (4) |
Nb—La1ii | 3.333 (7) | O3—La1ii | 5.32 (4) |
Nb—La1xii | 3.333 (7) | O3—O3xix | 5.32 (5) |
Ga2—O4i | 1.51 (4) | O3—O3xxxi | 5.32 (5) |
Ga2—O1 | 1.83 (2) | O3—Nbxxvii | 5.28 (4) |
Ga2—O2i | 2.05 (4) | O3—Ga1xxvii | 5.28 (4) |
Ga2—O3xxii | 1.60 (4) | O3—Ga4xxiv | 5.90 (3) |
Ga2—O3 | 3.08 (4) | O3—La1i | 5.91 (4) |
Ga2—Ga4xxiii | 2.981 (16) | O3—O3xiii | 6.89 (7) |
Ga2—La1xxiv | 3.322 (11) | O3—La2xiv | 6.57 (4) |
Ga2—La1xxiii | 3.328 (11) | O3—O3xi | 7.71 (7) |
Ga2—La2xxv | 3.387 (11) | O3—O3xli | 7.34 (6) |
Ga2—La1i | 3.402 (10) | O3—O3xlii | 7.34 (6) |
Ga2—La1ii | 3.364 (10) | O3—O3i | 6.66 (8) |
Ga3—O2i | 1.42 (4) | O3—O3iii | 7.6799 |
Ga3—O2xii | 1.42 (4) | O3—O3xxvi | 7.6799 |
Ga3—O5i | 2.05 (4) | O3—O3xx | 7.6800 |
Ga3—O5xii | 2.05 (4) | O3—O3xxiii | 7.6800 |
Ga3—Nbxxv | 2.980 (9) | O3—O3xv | 7.6800 |
Ga3—La2xxv | 3.566 (10) | O3—O3ii | 7.50 (7) |
Ga3—O3xxii | 3.50 (4) | O3—O3xliii | 9.22 (7) |
Ga3—O3xx | 3.50 (4) | O4—Ga2i | 1.51 (4) |
Ga3—O3xviii | 4.42 (4) | O4—Ga4xxxix | 1.98 (4) |
Ga3—O3xv | 4.42 (4) | O4—O7 | 2.36 (5) |
Ga4—O7vi | 1.32 (3) | O4—O3i | 2.47 (5) |
Ga4—O3iii | 1.93 (4) | O4—La2ix | 2.85 (4) |
Ga4—O4vi | 1.98 (4) | O4—La1xliv | 2.25 (4) |
Ga4—O6xxvi | 1.93 (4) | O4—O3iii | 2.53 (5) |
Ga4—Ga2iii | 2.981 (16) | O4—O3ii | 3.97 (5) |
Ga4—Nbxxvi | 3.106 (10) | O4—O3ix | 5.80 (5) |
Ga4—Nbxxvii | 3.107 (9) | O5—Nbxlv | 1.81 (4) |
Ga4—La1xxv | 3.505 (10) | O5—Ga1xlv | 1.81 (4) |
Ga4—O3i | 4.14 (4) | O5—Ga3ix | 2.05 (4) |
Ga4—O3xxii | 5.00 (4) | O5—La1xxv | 2.11 (4) |
Ga4—O3xxviii | 4.35 (4) | O5—O3xxviii | 3.06 (5) |
O1—La1ii | 2.06 (3) | O5—O3iii | 3.48 (5) |
O1—La1xxiii | 2.52 (5) | O5—O3xlvi | 3.97 (5) |
O1—O3xxii | 2.72 (5) | O5—O3xlvii | 5.44 (5) |
O1—O3xix | 2.78 (5) | O5—O3vi | 4.91 (5) |
O1—O3 | 3.50 (5) | O5—O3xlviii | 5.09 (5) |
O1—O3xv | 4.82 (5) | O6—Ga4xx | 1.93 (4) |
O1—O3iv | 5.04 (5) | O6—Nbxxv | 2.03 (4) |
O2—Ga3ix | 1.42 (4) | O6—Ga1xxv | 2.03 (4) |
O2—Ga2i | 2.05 (4) | O6—La1i | 2.11 (4) |
O2—O3iii | 2.32 (5) | O6—O3xv | 3.04 (5) |
O2—La2ix | 2.73 (3) | O6—O3xxii | 2.95 (5) |
O2—O3xxviii | 4.44 (5) | O6—O3xlix | 3.75 (5) |
O2—O3i | 5.04 (5) | O6—O3xviii | 5.29 (6) |
O3—Ga4xxiii | 1.93 (4) | O7—Ga4xxxix | 1.32 (3) |
O3—O7i | 2.27 (5) | O7—O3i | 2.27 (5) |
O3—Ga2xxix | 1.60 (4) | O7—La2xlv | 2.58 (4) |
O3—O4i | 2.47 (5) | O7—La1xxxix | 2.92 (4) |
O3—La1xxiii | 2.20 (3) | O7—O3iii | 4.19 (5) |
O3—O2xxiii | 2.32 (5) | O7—O3ix | 4.96 (5) |
O3—O1xxix | 2.72 (5) | O7—O3xxxviii | 5.07 (5) |
Symmetry codes: (i) −x+1, y, −z+1; (ii) −x, y, −z+1; (iii) x, y−1/2, z+1/2; (iv) x−1, y, z; (v) −x, y−1/2, −z+3/2; (vi) −x+1, y−1/2, −z+3/2; (vii) −x, y−1, −z+1; (viii) x−1, y−1/2, z+1/2; (ix) x, y, z+1; (x) x−1, y, z−1; (xi) −x, y, −z; (xii) x, y, z−1; (xiii) −x+1, y, −z; (xiv) x, y+1, z; (xv) x, y−1, z; (xvi) −x, y−1, −z; (xvii) x−1, y−1, z; (xviii) −x+1, y−1, −z; (xix) −x, y−1/2, −z+1/2; (xx) x, y−1/2, z−1/2; (xxi) x−1, y−1/2, z−1/2; (xxii) −x+1, y−1/2, −z+1/2; (xxiii) x, y+1/2, z−1/2; (xxiv) x+1, y+1/2, z−1/2; (xxv) x+1, y, z; (xxvi) x, y+1/2, z+1/2; (xxvii) x+1, y+1/2, z+1/2; (xxviii) −x+1, y−1, −z+1; (xxix) −x+1, y+1/2, −z+1/2; (xxx) −x+1, y+1, −z+1; (xxxi) −x, y+1/2, −z+1/2; (xxxii) −x, y+1, −z+1; (xxxiii) x−1, y+1, z; (xxxiv) x+1, y+1, z; (xxxv) x−1, y+1/2, z−1/2; (xxxvi) x, y+1, z−1; (xxxvii) −x+1, y+1, −z; (xxxviii) −x+2, y, −z+1; (xxxix) −x+1, y+1/2, −z+3/2; (xl) −x+2, y+1, −z+1; (xli) −x+2, y−1/2, −z+1/2; (xlii) −x+2, y+1/2, −z+1/2; (xliii) −x+2, y, −z; (xliv) −x, y+1/2, −z+3/2; (xlv) x+1, y, z+1; (xlvi) x+1, y−1/2, z+1/2; (xlvii) x, y−1, z+1; (xlviii) −x+2, y−1, −z+1; (xlix) x+1, y−1, z. |
Ga5.50La3Nb0.50O14 | V = 253.9 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 7.680 Å | Dx = 7.003 Mg m−3 |
b = 7.680 Å | ? radiation, λ = 0.54920 Å |
c = 4.970 Å | µ = 15.90 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 29.8°, θmin = 3.2° |
218 measured reflections | h = −10→10 |
218 independent reflections | k = −8→8 |
209 reflections with I > 2σ(I) | l = −5→7 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.132 | (Δ/σ)max = 0.340 |
wR(F2) = 0.343 | Δρmax = 3.37 e Å−3 |
S = 2.54 | Δρmin = −2.31 e Å−3 |
218 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
32 parameters | Extinction coefficient: 0.00 (2) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.3 (6) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 253.9 Å3 |
?, ? | Z = 1 |
a = 7.680 Å | ? radiation, λ = 0.54920 Å |
b = 7.680 Å | µ = 15.90 mm−1 |
c = 4.970 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
218 measured reflections | 209 reflections with I > 2σ(I) |
218 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.132 | (Δ/σ)max = 0.340 |
wR(F2) = 0.343 | Δρmax = 3.37 e Å−3 |
S = 2.54 | Δρmin = −2.31 e Å−3 |
218 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
32 parameters | Absolute structure parameter: −0.3 (6) |
0 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.4398 (10) | 0.0000 | 0.0000 | 0.050 (3) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.048 (5) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.499 (2) | 0.051 (5) | |
Ga3 | 0.7673 (18) | 0.0000 | 0.5000 | 0.050 (4) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.048 (5) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.085 (17) | 0.05 (2)* | |
O2 | 0.762 (11) | 0.164 (12) | 0.322 (15) | 0.030* | 0.56 (7) |
O21 | 0.450 (13) | 0.433 (15) | 0.46 (2) | 0.030* | 0.44 (7) |
O3 | 0.178 (11) | −0.065 (11) | 0.219 (11) | 0.10 (3)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.060 (5) | 0.036 (4) | 0.046 (4) | 0.018 (2) | 0.0026 (15) | 0.005 (3) |
Ga1 | 0.058 (8) | 0.058 (8) | 0.027 (10) | 0.029 (4) | 0.000 | 0.000 |
Ga2 | 0.071 (8) | 0.071 (8) | 0.011 (7) | 0.036 (4) | 0.000 | 0.000 |
Ga3 | 0.047 (5) | 0.077 (9) | 0.034 (7) | 0.039 (5) | −0.004 (3) | −0.008 (6) |
Nb | 0.058 (8) | 0.058 (8) | 0.027 (10) | 0.029 (4) | 0.000 | 0.000 |
La—O21i | 2.45 (12) | O2—O3ii | 4.32 (12) |
La—O21ii | 2.45 (12) | O2—O21vii | 4.50 (15) |
La—O3iii | 2.11 (7) | O2—Ga3xl | 4.36 (9) |
La—O3 | 2.11 (7) | O2—O3xxxvii | 4.90 (13) |
La—O1 | 2.303 (16) | O2—O21xx | 4.88 (12) |
La—O1iv | 2.303 (16) | O2—O2xxix | 4.50 (15) |
La—O2iii | 2.67 (8) | O2—O3xli | 4.72 (12) |
La—O2 | 2.67 (8) | O2—O21xvii | 4.61 (14) |
La—O2v | 2.55 (7) | O2—Ga3xx | 5.15 (7) |
La—O2iv | 2.55 (8) | O2—O2xiv | 4.9700 |
La—O21vi | 2.85 (11) | O2—O2xxv | 4.9700 (1) |
La—O21vii | 2.85 (11) | O2—O2xxvi | 5.16 (11) |
Ga1—O3viii | 2.00 (8) | O2—O2iv | 5.16 (11) |
Ga1—O3 | 2.00 (8) | O2—O3xxx | 5.16 (12) |
Ga1—O3ix | 2.00 (8) | O2—O3xiii | 5.10 (13) |
Ga1—O3x | 2.00 (8) | O2—O3v | 5.09 (11) |
Ga1—O3xi | 2.00 (8) | O2—O21xxiv | 5.01 (15) |
Ga1—O3iii | 2.00 (8) | O2—O21xix | 5.36 (15) |
Ga1—Laviii | 3.378 (7) | O2—O3xlii | 4.93 (12) |
Ga1—Lax | 3.378 (7) | O2—Laxliii | 5.26 (8) |
Ga1—O2xii | 3.13 (8) | O2—O21xliv | 4.93 (14) |
Ga1—O2v | 3.13 (8) | O2—O3ix | 5.70 (10) |
Ga1—O2xiii | 3.13 (8) | O2—O21xxii | 4.66 (13) |
Ga2—O1xiv | 2.07 (8) | O2—O2xxxviii | 4.66 (14) |
Ga2—O2i | 1.98 (8) | O2—O2xlv | 4.66 (14) |
Ga2—O2v | 1.98 (8) | O2—O2vi | 5.48 (11) |
Ga2—O2 | 1.98 (8) | O2—O2xxxvii | 5.48 (11) |
Ga2—O21v | 2.16 (13) | O2—O3xlvi | 4.92 (11) |
Ga2—O21 | 2.16 (13) | O2—O3xlvii | 5.17 (10) |
Ga2—O21i | 2.16 (13) | O2—Ga2iv | 5.43 (8) |
Ga2—O21xv | 2.38 (13) | O2—O21viii | 5.63 (16) |
Ga2—O21xvi | 2.38 (12) | O21—O2v | 1.51 (13) |
Ga2—O21vi | 2.38 (12) | O21—O21xvi | 0.5 (2) |
Ga2—Ga3 | 3.022 (9) | O21—Ga3v | 1.62 (8) |
Ga2—Ga3xvii | 3.022 (9) | O21—Lav | 2.45 (12) |
Ga3—O3xvii | 1.93 (6) | O21—O2xxxvii | 1.88 (12) |
Ga3—O3xviii | 1.93 (6) | O21—O2i | 2.66 (11) |
Ga3—O2 | 1.56 (8) | O21—Ga2xvi | 2.38 (12) |
Ga3—O2xix | 1.56 (8) | O21—O1xiv | 3.13 (14) |
Ga3—O21vi | 1.62 (8) | O21—O3ix | 2.82 (10) |
Ga3—O21i | 1.62 (8) | O21—O1viii | 3.01 (16) |
Ga3—O3i | 2.53 (8) | O21—O3v | 2.98 (12) |
Ga3—O3vi | 2.53 (8) | O21—O3xix | 2.93 (13) |
Ga3—Ga2xx | 3.022 (9) | O21—Laxliii | 2.85 (11) |
Ga3—Nbxxi | 3.061 (8) | O21—O21i | 3.7 (2) |
Ga3—Nbxxii | 3.061 (8) | O21—O21v | 3.7 (2) |
Nb—O3viii | 2.00 (8) | O21—O2xlviii | 2.93 (12) |
Nb—O3 | 2.00 (8) | O21—O3xxxvii | 3.14 (11) |
Nb—O3ix | 2.00 (8) | O21—Ga3xvii | 3.69 (8) |
Nb—O3x | 2.00 (8) | O21—O3 | 3.52 (12) |
Nb—O3xi | 2.00 (8) | O21—Ga3xlix | 3.79 (9) |
Nb—O3iii | 2.00 (8) | O21—O2xiii | 4.16 (14) |
Nb—Ga3v | 3.061 (8) | O21—O21vi | 3.92 (4) |
Nb—Ga3xii | 3.061 (8) | O21—O21xxxvii | 3.92 (4) |
Nb—Ga3xx | 3.061 (8) | O21—O3iii | 4.16 (11) |
Nb—Ga3xxiii | 3.061 (8) | O21—O21viii | 4.6 (2) |
Nb—Ga3xxiv | 3.061 (8) | O21—O21xlviii | 3.97 (4) |
Nb—Ga3iv | 3.061 (8) | O21—O21xv | 3.97 (4) |
O1—Ga2xxv | 2.07 (8) | O21—O3xiii | 4.31 (12) |
O1—Laxxvi | 2.303 (16) | O21—O3xvi | 3.78 (12) |
O1—Lav | 2.303 (16) | O21—Laxiv | 4.25 (14) |
O1—O2i | 2.69 (11) | O21—Laviii | 4.16 (13) |
O1—O2v | 2.69 (11) | O21—Laxxvi | 4.77 (10) |
O1—O2 | 2.69 (11) | O21—O2xvi | 4.24 (14) |
O1—O21xxv | 3.13 (14) | O21—O2xxviii | 4.73 (15) |
O1—O21xxiv | 3.13 (14) | O21—Ga3xx | 4.52 (9) |
O1—O21vii | 3.13 (14) | O21—O3xxx | 5.10 (12) |
O1—O21xxvii | 3.01 (16) | O21—O21l | 4.1 (2) |
O1—O21viii | 3.01 (16) | O21—O21li | 4.1 (2) |
O1—O21ii | 3.01 (16) | O21—O1xvi | 3.92 (13) |
O1—O3xiii | 2.93 (9) | O21—Nbxiv | 4.33 (10) |
O1—O3iii | 2.93 (9) | O21—Ga1xiv | 4.33 (10) |
O1—O3xxvi | 2.93 (9) | O21—Ga1xxx | 4.86 (10) |
O1—O2vii | 3.45 (10) | O21—Nbxxx | 4.86 (10) |
O1—O2xxiv | 3.45 (10) | O21—O2xliii | 4.50 (15) |
O1—O2xxv | 3.45 (10) | O21—O2xvii | 4.88 (12) |
O1—O21v | 3.45 (12) | O21—Ga3xxiv | 5.02 (12) |
O1—O21i | 3.45 (12) | O21—Laxvi | 4.40 (10) |
O1—O21 | 3.45 (12) | O21—Ga2xxv | 5.23 (11) |
O1—Ga3xxvi | 3.66 (5) | O21—Ga3xii | 4.60 (8) |
O1—Ga3xxiv | 3.66 (5) | O21—O2xx | 4.61 (14) |
O1—Ga3xxv | 3.66 (5) | O21—Laxvii | 4.99 (13) |
O1—O2xxvi | 3.77 (8) | O21—O3viii | 4.80 (14) |
O1—O2xiii | 3.77 (8) | O21—O21xiv | 4.9700 |
O1—O2iii | 3.77 (8) | O21—O21xxv | 4.9700 (1) |
O1—O3i | 3.77 (7) | O21—O3lii | 4.57 (13) |
O1—O3 | 3.77 (7) | O21—Laxlix | 4.95 (14) |
O1—O3v | 3.77 (7) | O21—O3xvii | 5.25 (17) |
O1—O2xxviii | 4.31 (8) | O21—O2xlvi | 5.01 (15) |
O1—O2xxix | 4.31 (8) | O21—O2xix | 5.36 (15) |
O1—O2iv | 4.31 (8) | O21—O3xliii | 4.67 (12) |
O1—Ga3xvii | 4.19 (6) | O21—O2xlix | 4.93 (14) |
O1—Ga3v | 4.19 (6) | O21—O3x | 5.17 (11) |
O1—Ga1xxx | 4.454 (8) | O21—Nbliii | 5.07 (8) |
O1—Nbxxx | 4.454 (8) | O21—Ga1liii | 5.07 (8) |
O1—Nbxxii | 4.454 (8) | O21—O3liv | 5.28 (12) |
O1—Ga1xxii | 4.454 (8) | O21—Ga2viii | 5.31 (14) |
O1—O3xviii | 4.57 (7) | O21—O2xii | 4.66 (13) |
O1—O3xxx | 4.57 (7) | O21—O3lv | 5.27 (11) |
O1—O3ix | 4.57 (7) | O21—Ga2xx | 5.49 (12) |
O1—O21xv | 3.92 (13) | O21—O3xiv | 5.03 (15) |
O1—O21xvi | 3.92 (13) | O21—O2viii | 5.63 (16) |
O1—O21vi | 3.92 (13) | O21—O1iv | 5.79 (11) |
O1—O3vii | 4.89 (8) | O21—O3i | 5.72 (13) |
O1—O3xxv | 4.89 (8) | O3—Ga3xx | 1.93 (6) |
O1—O3xxiv | 4.89 (8) | O3—Ga3v | 2.53 (8) |
O1—O1viii | 4.51 (3) | O3—O2v | 2.15 (10) |
O1—O1xxvi | 4.51 (3) | O3—O3iii | 2.34 (12) |
O1—O1iv | 4.51 (3) | O3—O3ix | 2.90 (16) |
O1—Ga2viii | 4.89 (4) | O3—O3x | 2.90 (16) |
O1—Ga2xxvi | 4.89 (4) | O3—O2lvi | 2.66 (11) |
O1—Ga2iv | 4.89 (4) | O3—O2xx | 2.62 (9) |
O1—Laxxv | 5.08 (7) | O3—O3xix | 2.93 (12) |
O1—Laxxiv | 5.08 (7) | O3—O21x | 2.82 (10) |
O1—Laxxxi | 5.08 (7) | O3—O1iv | 2.93 (9) |
O1—O1xiv | 4.9700 | O3—O21i | 2.98 (12) |
O1—O1xxv | 4.9700 | O3—O21xix | 2.93 (13) |
O1—Ga3xxxii | 5.21 (3) | O3—O3xi | 3.22 (12) |
O1—Ga3iv | 5.21 (3) | O3—O2iv | 2.98 (10) |
O1—Ga3xxxiii | 5.21 (3) | O3—Ga2xx | 3.18 (9) |
O1—O3xxxiv | 5.53 (8) | O3—O21vi | 3.14 (11) |
O1—O3xxxv | 5.53 (8) | O3—O3lv | 3.67 (13) |
O1—O3xxxvi | 5.53 (8) | O3—Laiv | 3.51 (8) |
O1—O3viii | 5.17 (9) | O3—Ga3xii | 3.71 (9) |
O1—O3xxvii | 5.17 (9) | O3—Ga3iv | 3.81 (6) |
O1—O3ii | 5.17 (9) | O3—O3viii | 3.90 (16) |
O1—O3xxxvii | 5.16 (11) | O3—O21iii | 4.16 (11) |
O1—O3xix | 5.16 (11) | O3—O3xvi | 4.27 (16) |
O1—O3xvii | 5.16 (11) | O3—Ga1xiv | 4.23 (6) |
O1—O21xiii | 5.79 (11) | O3—Nbxiv | 4.23 (6) |
O1—O21xxvi | 5.79 (11) | O3—Lax | 4.28 (7) |
O1—O21iii | 5.79 (11) | O3—O2xix | 4.32 (12) |
O1—O2xvii | 5.22 (9) | O3—O21ii | 4.31 (12) |
O2—O21i | 1.51 (13) | O3—O21xvi | 3.78 (12) |
O2—O21vi | 1.88 (12) | O3—Ga3xxiv | 4.15 (7) |
O2—O21v | 2.66 (11) | O3—Laxiv | 4.29 (6) |
O2—O3i | 2.15 (10) | O3—O2xxxvii | 4.08 (13) |
O2—Laxxvi | 2.55 (8) | O3—Ga2lvii | 4.54 (7) |
O2—O2i | 3.08 (15) | O3—O2iii | 4.54 (12) |
O2—O2v | 3.08 (15) | O3—Lav | 4.33 (7) |
O2—O3xviii | 2.66 (11) | O3—O2xii | 4.38 (14) |
O2—O3xvii | 2.62 (9) | O3—O2xiii | 4.32 (12) |
O2—O2xix | 2.81 (16) | O3—O1lvii | 4.57 (7) |
O2—O1xiv | 3.45 (10) | O3—O21lvii | 5.10 (12) |
O2—O3xxvi | 2.98 (10) | O3—Ga2iv | 4.56 (8) |
O2—O21xv | 2.93 (12) | O3—O1xiv | 4.89 (8) |
O2—O21 | 3.92 (15) | O3—O2vi | 4.90 (13) |
O2—Nbxxii | 3.13 (8) | O3—Laviii | 4.84 (9) |
O2—Ga1xxii | 3.13 (8) | O3—O2lviii | 4.72 (12) |
O2—O1iv | 3.77 (8) | O3—Ga3xxiii | 4.95 (7) |
O2—Ga2xx | 3.70 (8) | O3—O21viii | 4.80 (14) |
O2—Ga3xxxviii | 3.50 (8) | O3—O3xiv | 4.9700 |
O2—O3 | 3.94 (11) | O3—O3xxv | 4.9700 |
O2—O2iii | 3.87 (15) | O3—O2lvii | 5.16 (12) |
O2—Laxiv | 3.99 (7) | O3—O21lix | 4.57 (13) |
O2—O21ii | 4.16 (14) | O3—O2ii | 5.10 (13) |
O2—Laxvii | 3.91 (8) | O3—Laxx | 5.12 (7) |
O2—Ga3xvii | 4.14 (8) | O3—O2i | 5.09 (11) |
O2—Lav | 4.35 (9) | O3—O21xx | 5.25 (17) |
O2—O2xxxix | 3.63 (15) | O3—O3xviii | 4.94 (16) |
O2—Ga3v | 4.44 (8) | O3—O3lvi | 4.94 (16) |
O2—O3xix | 4.32 (12) | O3—O21vii | 4.67 (12) |
O2—Ga3xxv | 4.28 (7) | O3—O2lx | 4.93 (12) |
O2—O3vi | 4.08 (13) | O3—O1lxi | 5.53 (8) |
O2—O2xvii | 4.42 (8) | O3—O21ix | 5.17 (11) |
O2—O2xx | 4.42 (8) | O3—O21lxii | 5.28 (12) |
O2—Ga2xxv | 4.46 (8) | O3—O2x | 5.70 (10) |
O2—O21xvi | 4.24 (14) | O3—O1viii | 5.17 (9) |
O2—O1xxvi | 4.31 (8) | O3—Ga2xxv | 4.98 (6) |
O2—Ga2xvii | 4.24 (7) | O3—Laxviii | 5.15 (9) |
O2—O3iii | 4.54 (12) | O3—O2xxiv | 4.92 (11) |
O2—Laxviii | 4.39 (8) | O3—O21lv | 5.27 (11) |
O2—O21xxvii | 4.73 (15) | O3—O2lxiii | 5.17 (10) |
O2—Ga1xxi | 4.31 (8) | O3—Ga2xvi | 5.32 (8) |
O2—Nbxxi | 4.31 (8) | O3—O21xxv | 5.03 (15) |
O2—O3xxii | 4.38 (14) | O3—O1xx | 5.16 (11) |
Symmetry codes: (i) −y+1, x−y, z; (ii) −x+1, −x+y, −z; (iii) x−y, −y, −z; (iv) y, x−1, −z; (v) −x+y+1, −x+1, z; (vi) −x+1, −x+y, −z+1; (vii) −y+1, x−y, z−1; (viii) y, x, −z; (ix) −y, x−y, z; (x) −x+y, −x, z; (xi) −x, −x+y, −z; (xii) x−1, y, z; (xiii) −x+1, −x+y+1, −z; (xiv) x, y, z+1; (xv) x−y+1, −y+1, −z+1; (xvi) y, x, −z+1; (xvii) y+1, x, −z+1; (xviii) −x+y+1, −x, z; (xix) x−y, −y, −z+1; (xx) y, x−1, −z+1; (xxi) x+1, y, z+1; (xxii) x+1, y, z; (xxiii) x−1, y, z−1; (xxiv) −x+y+1, −x+1, z−1; (xxv) x, y, z−1; (xxvi) y+1, x, −z; (xxvii) x−y+1, −y+1, −z; (xxviii) x−y, −y+1, −z; (xxix) −x+2, −x+y+1, −z; (xxx) x+1, y+1, z; (xxxi) y+1, x, −z−1; (xxxii) x, y+1, z−1; (xxxiii) −x+y+2, −x+1, z−1; (xxxiv) −x+y+1, −x, z−1; (xxxv) x+1, y+1, z−1; (xxxvi) −y, x−y, z−1; (xxxvii) −x+1, −x+y+1, −z+1; (xxxviii) −x+y+2, −x+1, z; (xxxix) −x+2, −x+y+1, −z+1; (xl) y+1, x−1, −z+1; (xli) x−y+1, −y, −z+1; (xlii) x−y+1, −y, −z; (xliii) −x+y+1, −x+1, z+1; (xliv) x, y−1, z; (xlv) −y+1, x−y−1, z; (xlvi) −y+1, x−y, z+1; (xlvii) −x+y+1, −x, z+1; (xlviii) x−y, −y+1, −z+1; (xlix) x, y+1, z; (l) −x+y, −x+1, z; (li) −y+1, x−y+1, z; (lii) −y, x−y, z+1; (liii) x+1, y+1, z+1; (liv) y+1, x+1, −z+1; (lv) −x, −x+y, −z+1; (lvi) −y, x−y−1, z; (lvii) x−1, y−1, z; (lviii) x−y−1, −y, −z+1; (lix) −x+y, −x, z−1; (lx) x−y−1, −y, −z; (lxi) x−1, y−1, z+1; (lxii) y−1, x−1, −z+1; (lxiii) −y, x−y−1, z−1. |
Ga5.54La3O14Ta0.46 | V = 293.2 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.155 Å | Dx = 6.287 Mg m−3 |
b = 8.155 Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.091 Å | µ = 27.53 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.063 |
Graphite monochromator | θmax = 32.0°, θmin = 2.9° |
1624 measured reflections | h = −10→10 |
433 independent reflections | k = −11→11 |
431 reflections with I > 2σ(I) | l = −4→4 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.037 | (Δ/σ)max < 0.001 |
wR(F2) = 0.109 | Δρmax = 1.60 e Å−3 |
S = 1.04 | Δρmin = −1.27 e Å−3 |
433 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.142 (14) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.01 (6) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 293.2 Å3 |
?, ? | Z = 1 |
a = 8.155 Å | Mo Kα radiation |
b = 8.155 Å | µ = 27.53 mm−1 |
c = 5.091 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1624 measured reflections | 431 reflections with I > 2σ(I) |
433 independent reflections | Rint = 0.063 |
R[F2 > 2σ(F2)] = 0.037 | 0 restraints |
wR(F2) = 0.109 | Δρmax = 1.60 e Å−3 |
S = 1.04 | Δρmin = −1.27 e Å−3 |
433 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: −0.01 (6) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.42716 (12) | 0.0000 | 0.0000 | 0.0224 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0239 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0239 (6) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.4680 (8) | 0.0243 (8) | |
Ga3 | 0.7636 (2) | 0.0000 | 0.5000 | 0.0245 (6) | |
O1 | 0.3333 | −0.3333 | 0.163 (5) | 0.030 (5) | |
O2 | 0.5468 (14) | −0.1479 (12) | −0.301 (3) | 0.027 (3) | |
O3 | 0.7831 (12) | −0.1433 (14) | 0.240 (2) | 0.027 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0206 (4) | 0.0187 (5) | 0.0272 (10) | 0.0094 (2) | 0.00043 (19) | 0.0009 (4) |
Ga1 | 0.0200 (6) | 0.0200 (6) | 0.032 (2) | 0.0100 (3) | 0.000 | 0.000 |
Ta | 0.0200 (6) | 0.0200 (6) | 0.032 (2) | 0.0100 (3) | 0.000 | 0.000 |
Ga2 | 0.0202 (7) | 0.0202 (7) | 0.033 (2) | 0.0101 (4) | 0.000 | 0.000 |
Ga3 | 0.0198 (7) | 0.0207 (9) | 0.033 (2) | 0.0104 (5) | −0.0031 (4) | −0.0063 (8) |
O1 | 0.017 (4) | 0.017 (4) | 0.055 (18) | 0.009 (2) | 0.000 | 0.000 |
O2 | 0.018 (4) | 0.023 (4) | 0.036 (10) | 0.006 (4) | 0.007 (4) | −0.015 (4) |
O3 | 0.017 (4) | 0.033 (5) | 0.022 (10) | 0.005 (4) | −0.015 (4) | −0.018 (4) |
La—O3i | 2.412 (8) | Ta—O3vii | 1.979 (11) |
La—O3ii | 2.412 (8) | Ta—O3viii | 1.979 (11) |
La—O2iii | 2.436 (10) | Ta—Laix | 3.4835 (10) |
La—O2 | 2.436 (10) | Ta—Lax | 3.4836 (10) |
La—O1 | 2.567 (8) | Ga2—O2iii | 1.846 (11) |
La—O1iv | 2.567 (8) | Ga2—O2iv | 1.846 (11) |
La—O2ii | 2.839 (12) | Ga2—O2i | 1.846 (11) |
La—O2i | 2.839 (12) | Ga2—O1xi | 1.88 (2) |
La—Ga2 | 3.402 (3) | Ga2—Laiv | 3.402 (3) |
La—Ga2v | 3.402 (3) | Ga2—Laviii | 3.402 (3) |
La—Ga1 | 3.4835 (10) | Ga3—O3 | 1.826 (11) |
La—Ta | 3.4835 (10) | Ga3—O3xii | 1.826 (11) |
Ga1—O3v | 1.979 (11) | Ga3—O2xiii | 1.864 (11) |
Ga1—O3i | 1.979 (11) | Ga3—O2iii | 1.864 (11) |
Ga1—O3ii | 1.979 (11) | O1—Ga2xiv | 1.88 (2) |
Ga1—O3vi | 1.979 (11) | O1—Laxv | 2.567 (8) |
Ga1—O3vii | 1.979 (11) | O1—Lav | 2.567 (8) |
Ga1—O3viii | 1.979 (11) | O2—Ga2v | 1.846 (11) |
Ga1—Laix | 3.4835 (10) | O2—Ga3xvi | 1.864 (11) |
Ga1—Lax | 3.4836 (10) | O2—Laxv | 2.839 (12) |
Ta—O3v | 1.979 (11) | O3—Taxvii | 1.979 (11) |
Ta—O3i | 1.979 (11) | O3—Ga1xvii | 1.979 (11) |
Ta—O3ii | 1.979 (11) | O3—Laxv | 2.412 (8) |
Ta—O3vi | 1.979 (11) | ||
O3i—La—O3ii | 66.7 (6) | O3viii—Ga1—La | 98.3 (3) |
O3i—La—O2iii | 140.1 (4) | Laix—Ga1—La | 120.0 |
O3ii—La—O2iii | 108.4 (4) | O3v—Ga1—Lax | 126.8 (3) |
O3i—La—O2 | 108.4 (4) | O3i—Ga1—Lax | 98.3 (3) |
O3ii—La—O2 | 140.1 (4) | O3ii—Ga1—Lax | 126.8 (3) |
O2iii—La—O2 | 99.2 (6) | O3vi—Ga1—Lax | 42.1 (3) |
O3i—La—O1 | 123.7 (3) | O3vii—Ga1—Lax | 98.3 (3) |
O3ii—La—O1 | 80.3 (4) | O3viii—Ga1—Lax | 42.1 (3) |
O2iii—La—O1 | 92.3 (4) | Laix—Ga1—Lax | 120.0 |
O2—La—O1 | 70.1 (5) | La—Ga1—Lax | 120.0 |
O3i—La—O1iv | 80.3 (4) | O3v—Ta—O3i | 86.0 (4) |
O3ii—La—O1iv | 123.7 (3) | O3v—Ta—O3ii | 106.5 (6) |
O2iii—La—O1iv | 70.1 (5) | O3i—Ta—O3ii | 84.1 (5) |
O2—La—O1iv | 92.3 (4) | O3v—Ta—O3vi | 86.0 (4) |
O1—La—O1iv | 153.23 (9) | O3i—Ta—O3vi | 86.0 (4) |
O3i—La—O2ii | 65.6 (4) | O3ii—Ta—O3vi | 163.5 (6) |
O3ii—La—O2ii | 78.8 (4) | O3v—Ta—O3vii | 84.1 (5) |
O2iii—La—O2ii | 154.28 (14) | O3i—Ta—O3vii | 163.5 (6) |
O2—La—O2ii | 64.6 (4) | O3ii—Ta—O3vii | 86.0 (4) |
O1—La—O2ii | 64.1 (5) | O3vi—Ta—O3vii | 106.5 (6) |
O1iv—La—O2ii | 127.3 (5) | O3v—Ta—O3viii | 163.5 (6) |
O3i—La—O2i | 78.8 (4) | O3i—Ta—O3viii | 106.5 (6) |
O3ii—La—O2i | 65.6 (4) | O3ii—Ta—O3viii | 86.0 (4) |
O2iii—La—O2i | 64.6 (4) | O3vi—Ta—O3viii | 84.1 (5) |
O2—La—O2i | 154.28 (14) | O3vii—Ta—O3viii | 86.0 (4) |
O1—La—O2i | 127.3 (5) | O3v—Ta—Laix | 42.1 (3) |
O1iv—La—O2i | 64.1 (5) | O3i—Ta—Laix | 126.8 (3) |
O2ii—La—O2i | 137.3 (4) | O3ii—Ta—Laix | 98.3 (3) |
O3i—La—Ga2 | 110.6 (3) | O3vi—Ta—Laix | 98.3 (3) |
O3ii—La—Ga2 | 86.6 (3) | O3vii—Ta—Laix | 42.1 (3) |
O2iii—La—Ga2 | 31.7 (2) | O3viii—Ta—Laix | 126.8 (3) |
O2—La—Ga2 | 128.6 (3) | O3v—Ta—La | 98.3 (3) |
O1—La—Ga2 | 111.6 (5) | O3i—Ta—La | 42.1 (3) |
O1iv—La—Ga2 | 63.4 (5) | O3ii—Ta—La | 42.1 (3) |
O2ii—La—Ga2 | 165.2 (2) | O3vi—Ta—La | 126.8 (3) |
O2i—La—Ga2 | 32.9 (2) | O3vii—Ta—La | 126.8 (3) |
O3i—La—Ga2v | 86.6 (3) | O3viii—Ta—La | 98.3 (3) |
O3ii—La—Ga2v | 110.6 (3) | Laix—Ta—La | 120.0 |
O2iii—La—Ga2v | 128.6 (3) | O3v—Ta—Lax | 126.8 (3) |
O2—La—Ga2v | 31.7 (2) | O3i—Ta—Lax | 98.3 (3) |
O1—La—Ga2v | 63.4 (5) | O3ii—Ta—Lax | 126.8 (3) |
O1iv—La—Ga2v | 111.6 (5) | O3vi—Ta—Lax | 42.1 (3) |
O2ii—La—Ga2v | 32.9 (2) | O3vii—Ta—Lax | 98.3 (3) |
O2i—La—Ga2v | 165.2 (2) | O3viii—Ta—Lax | 42.1 (3) |
Ga2—La—Ga2v | 159.89 (4) | Laix—Ta—Lax | 120.0 |
O3i—La—Ga1 | 33.4 (3) | La—Ta—Lax | 120.0 |
O3ii—La—Ga1 | 33.4 (3) | O2iii—Ga2—O2iv | 100.5 (5) |
O2iii—La—Ga1 | 130.4 (3) | O2iii—Ga2—O2i | 100.5 (5) |
O2—La—Ga1 | 130.4 (3) | O2iv—Ga2—O2i | 100.5 (5) |
O1—La—Ga1 | 103.38 (5) | O2iii—Ga2—O1xi | 117.4 (4) |
O1iv—La—Ga1 | 103.38 (5) | O2iv—Ga2—O1xi | 117.4 (4) |
O2ii—La—Ga1 | 68.7 (2) | O2i—Ga2—O1xi | 117.4 (4) |
O2i—La—Ga1 | 68.7 (2) | O2iii—Ga2—La | 43.9 (3) |
Ga2—La—Ga1 | 100.057 (18) | O2iv—Ga2—La | 107.7 (4) |
Ga2v—La—Ga1 | 100.058 (18) | O2i—Ga2—La | 56.6 (4) |
O3i—La—Ta | 33.4 (3) | O1xi—Ga2—La | 134.46 (5) |
O3ii—La—Ta | 33.4 (3) | O2iii—Ga2—Laiv | 56.6 (4) |
O2iii—La—Ta | 130.4 (3) | O2iv—Ga2—Laiv | 43.9 (3) |
O2—La—Ta | 130.4 (3) | O2i—Ga2—Laiv | 107.7 (5) |
O1—La—Ta | 103.38 (5) | O1xi—Ga2—Laiv | 134.46 (5) |
O1iv—La—Ta | 103.38 (5) | La—Ga2—Laiv | 76.36 (7) |
O2ii—La—Ta | 68.7 (2) | O2iii—Ga2—Laviii | 107.7 (4) |
O2i—La—Ta | 68.7 (2) | O2iv—Ga2—Laviii | 56.6 (4) |
Ga2—La—Ta | 100.057 (18) | O2i—Ga2—Laviii | 43.9 (3) |
Ga2v—La—Ta | 100.058 (18) | O1xi—Ga2—Laviii | 134.46 (5) |
Ga1—La—Ta | 0.0 | La—Ga2—Laviii | 76.36 (7) |
O3v—Ga1—O3i | 86.0 (4) | Laiv—Ga2—Laviii | 76.36 (7) |
O3v—Ga1—O3ii | 106.5 (6) | O3—Ga3—O3xii | 132.0 (5) |
O3i—Ga1—O3ii | 84.1 (5) | O3—Ga3—O2xiii | 109.8 (5) |
O3v—Ga1—O3vi | 86.0 (4) | O3xii—Ga3—O2xiii | 99.8 (5) |
O3i—Ga1—O3vi | 86.0 (4) | O3—Ga3—O2iii | 99.8 (5) |
O3ii—Ga1—O3vi | 163.5 (6) | O3xii—Ga3—O2iii | 109.8 (5) |
O3v—Ga1—O3vii | 84.1 (5) | O2xiii—Ga3—O2iii | 102.7 (7) |
O3i—Ga1—O3vii | 163.5 (6) | Ga2xiv—O1—La | 108.9 (5) |
O3ii—Ga1—O3vii | 86.0 (4) | Ga2xiv—O1—Laxv | 108.9 (5) |
O3vi—Ga1—O3vii | 106.5 (6) | La—O1—Laxv | 110.0 (5) |
O3v—Ga1—O3viii | 163.5 (6) | Ga2xiv—O1—Lav | 108.9 (5) |
O3i—Ga1—O3viii | 106.5 (6) | La—O1—Lav | 110.0 (5) |
O3ii—Ga1—O3viii | 86.0 (4) | Laxv—O1—Lav | 110.0 (5) |
O3vi—Ga1—O3viii | 84.1 (5) | Ga2v—O2—Ga3xvi | 118.7 (7) |
O3vii—Ga1—O3viii | 86.0 (4) | Ga2v—O2—La | 104.4 (4) |
O3v—Ga1—Laix | 42.1 (3) | Ga3xvi—O2—La | 120.4 (4) |
O3i—Ga1—Laix | 126.8 (3) | Ga2v—O2—Laxv | 90.6 (4) |
O3ii—Ga1—Laix | 98.3 (3) | Ga3xvi—O2—Laxv | 112.7 (4) |
O3vi—Ga1—Laix | 98.3 (3) | La—O2—Laxv | 105.5 (5) |
O3vii—Ga1—Laix | 42.1 (3) | Ga3—O3—Taxvii | 114.0 (5) |
O3viii—Ga1—Laix | 126.8 (3) | Ga3—O3—Ga1xvii | 114.0 (5) |
O3v—Ga1—La | 98.3 (3) | Taxvii—O3—Ga1xvii | 0.0 |
O3i—Ga1—La | 42.1 (3) | Ga3—O3—Laxv | 137.2 (5) |
O3ii—Ga1—La | 42.1 (3) | Taxvii—O3—Laxv | 104.6 (5) |
O3vi—Ga1—La | 126.8 (3) | Ga1xvii—O3—Laxv | 104.6 (5) |
O3vii—Ga1—La | 126.8 (3) |
Symmetry codes: (i) −x+1, −x+y+1, −z; (ii) −y, x−y−1, z; (iii) x−y, −y, −z; (iv) y+1, x, −z; (v) y, x−1, −z; (vi) x−y−1, −y, −z; (vii) x−1, y, z; (viii) −x+y+1, −x+1, z; (ix) −x+y, −x, z; (x) y, x, −z; (xi) y+1, x, −z+1; (xii) x−y, −y, −z+1; (xiii) x, y, z+1; (xiv) y, x−1, −z+1; (xv) −x+y+1, −x, z; (xvi) x, y, z−1; (xvii) x+1, y, z. |
Ga5.54La3O14Ta0.46 | V = 293.9 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.158 Å | Dx = 6.273 Mg m−3 |
b = 8.158 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.099 Å | µ = 14.50 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 38.5°, θmin = 2.3° |
759 measured reflections | h = −14→14 |
759 independent reflections | k = −15→15 |
756 reflections with I > 2σ(I) | l = −9→8 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.039 | (Δ/σ)max < 0.001 |
wR(F2) = 0.136 | Δρmax = 2.58 e Å−3 |
S = 1.14 | Δρmin = −2.14 e Å−3 |
759 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.023 (5) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.16 (7) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 293.9 Å3 |
?, ? | Z = 1 |
a = 8.158 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 8.158 Å | µ = 14.50 mm−1 |
c = 5.099 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
759 measured reflections | 756 reflections with I > 2σ(I) |
759 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.039 | 0 restraints |
wR(F2) = 0.136 | Δρmax = 2.58 e Å−3 |
S = 1.14 | Δρmin = −2.14 e Å−3 |
759 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.16 (7) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42713 (10) | 0.0000 | 0.0000 | 0.00852 (17) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0078 (3) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0078 (3) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4694 (4) | 0.0077 (3) | |
Ga3 | −0.7634 (2) | 0.0000 | −0.5000 | 0.0101 (3) | |
O1 | −0.3333 | 0.3333 | 0.178 (2) | 0.0042 (16) | |
O2 | −0.1491 (12) | 0.3077 (15) | −0.3031 (17) | 0.0157 (17) | |
O3 | −0.1439 (13) | 0.0749 (14) | 0.2404 (14) | 0.0153 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0089 (3) | 0.0069 (3) | 0.0092 (3) | 0.00346 (16) | −0.00029 (11) | −0.0006 (2) |
Ga1 | 0.0083 (4) | 0.0083 (4) | 0.0067 (6) | 0.00417 (19) | 0.000 | 0.000 |
Ta | 0.0083 (4) | 0.0083 (4) | 0.0067 (6) | 0.00417 (19) | 0.000 | 0.000 |
Ga2 | 0.0077 (5) | 0.0077 (5) | 0.0078 (7) | 0.0038 (2) | 0.000 | 0.000 |
Ga3 | 0.0071 (5) | 0.0112 (7) | 0.0133 (7) | 0.0056 (3) | 0.0026 (3) | 0.0051 (5) |
O1 | 0.004 (3) | 0.004 (3) | 0.005 (4) | 0.0019 (13) | 0.000 | 0.000 |
O2 | 0.016 (4) | 0.025 (5) | 0.013 (4) | 0.016 (4) | −0.005 (3) | −0.010 (3) |
O3 | 0.017 (4) | 0.019 (4) | 0.010 (3) | 0.009 (4) | −0.002 (2) | −0.009 (3) |
La—O3i | 2.409 (9) | Ta—O3 | 1.993 (8) |
La—O3 | 2.409 (9) | Ta—O3viii | 1.993 (8) |
La—O2ii | 2.432 (9) | Ta—O3i | 1.993 (8) |
La—O2iii | 2.432 (9) | Ta—Lav | 3.4844 (8) |
La—O1ii | 2.593 (4) | Ta—Lavii | 3.4844 (8) |
La—O1 | 2.593 (4) | Ga2—O1ix | 1.797 (12) |
La—O2 | 2.853 (10) | Ga2—O2x | 1.826 (9) |
La—O2i | 2.853 (10) | Ga2—O2ii | 1.826 (9) |
La—Ga2 | 3.4098 (14) | Ga2—O2i | 1.826 (9) |
La—Ga2iv | 3.4098 (14) | Ga2—Laxi | 3.4097 (14) |
La—Ga1 | 3.4844 (8) | Ga2—Laii | 3.4098 (14) |
La—Ta | 3.4844 (8) | Ga3—O3xii | 1.822 (8) |
Ga1—O3v | 1.993 (8) | Ga3—O3ii | 1.822 (8) |
Ga1—O3vi | 1.993 (8) | Ga3—O2iii | 1.878 (8) |
Ga1—O3vii | 1.993 (8) | Ga3—O2xiii | 1.878 (8) |
Ga1—O3 | 1.993 (8) | O1—Ga2xiv | 1.797 (12) |
Ga1—O3viii | 1.993 (8) | O1—Laiv | 2.593 (4) |
Ga1—O3i | 1.993 (8) | O1—Laiii | 2.593 (4) |
Ga1—Lav | 3.4844 (8) | O2—Ga2iv | 1.826 (9) |
Ga1—Lavii | 3.4844 (8) | O2—Ga3xv | 1.878 (8) |
Ta—O3v | 1.993 (8) | O2—Laiv | 2.432 (9) |
Ta—O3vi | 1.993 (8) | O3—Ga3iv | 1.822 (8) |
Ta—O3vii | 1.993 (8) | ||
O3i—La—O3 | 67.3 (4) | O3i—Ga1—La | 42.1 (2) |
O3i—La—O2ii | 139.5 (3) | Lav—Ga1—La | 120.0 |
O3—La—O2ii | 107.7 (3) | O3v—Ga1—Lavii | 98.1 (3) |
O3i—La—O2iii | 107.7 (3) | O3vi—Ga1—Lavii | 127.0 (3) |
O3—La—O2iii | 139.5 (3) | O3vii—Ga1—Lavii | 42.1 (2) |
O2ii—La—O2iii | 100.5 (4) | O3—Ga1—Lavii | 98.1 (3) |
O3i—La—O1ii | 79.2 (2) | O3viii—Ga1—Lavii | 42.1 (2) |
O3—La—O1ii | 124.7 (2) | O3i—Ga1—Lavii | 127.0 (3) |
O2ii—La—O1ii | 71.5 (3) | Lav—Ga1—Lavii | 120.0 |
O2iii—La—O1ii | 91.4 (2) | La—Ga1—Lavii | 120.0 |
O3i—La—O1 | 124.7 (2) | O3v—Ta—O3vi | 84.2 (5) |
O3—La—O1 | 79.2 (2) | O3v—Ta—O3vii | 106.1 (6) |
O2ii—La—O1 | 91.4 (2) | O3vi—Ta—O3vii | 86.1 (3) |
O2iii—La—O1 | 71.5 (3) | O3v—Ta—O3 | 163.8 (6) |
O1ii—La—O1 | 153.50 (6) | O3vi—Ta—O3 | 86.1 (3) |
O3i—La—O2 | 66.2 (3) | O3vii—Ta—O3 | 86.1 (3) |
O3—La—O2 | 79.2 (3) | O3v—Ta—O3viii | 86.1 (3) |
O2ii—La—O2 | 154.31 (14) | O3vi—Ta—O3viii | 163.8 (6) |
O2iii—La—O2 | 63.4 (4) | O3vii—Ta—O3viii | 84.2 (5) |
O1ii—La—O2 | 125.7 (3) | O3—Ta—O3viii | 106.1 (6) |
O1—La—O2 | 65.1 (2) | O3v—Ta—O3i | 86.1 (3) |
O3i—La—O2i | 79.2 (3) | O3vi—Ta—O3i | 106.1 (6) |
O3—La—O2i | 66.2 (3) | O3vii—Ta—O3i | 163.8 (6) |
O2ii—La—O2i | 63.4 (4) | O3—Ta—O3i | 84.2 (5) |
O2iii—La—O2i | 154.31 (14) | O3viii—Ta—O3i | 86.1 (3) |
O1ii—La—O2i | 65.1 (2) | O3v—Ta—Lav | 42.1 (2) |
O1—La—O2i | 125.7 (3) | O3vi—Ta—Lav | 42.1 (2) |
O2—La—O2i | 138.4 (3) | O3vii—Ta—Lav | 98.1 (3) |
O3i—La—Ga2 | 110.5 (2) | O3—Ta—Lav | 127.0 (3) |
O3—La—Ga2 | 86.5 (2) | O3viii—Ta—Lav | 127.0 (3) |
O2ii—La—Ga2 | 31.1 (2) | O3i—Ta—Lav | 98.1 (3) |
O2iii—La—Ga2 | 129.3 (2) | O3v—Ta—La | 127.0 (3) |
O1ii—La—Ga2 | 65.1 (2) | O3vi—Ta—La | 98.1 (3) |
O1—La—Ga2 | 109.9 (2) | O3vii—Ta—La | 127.0 (3) |
O2—La—Ga2 | 165.54 (17) | O3—Ta—La | 42.1 (2) |
O2i—La—Ga2 | 32.38 (17) | O3viii—Ta—La | 98.1 (3) |
O3i—La—Ga2iv | 86.5 (2) | O3i—Ta—La | 42.1 (2) |
O3—La—Ga2iv | 110.5 (2) | Lav—Ta—La | 120.0 |
O2ii—La—Ga2iv | 129.3 (2) | O3v—Ta—Lavii | 98.1 (3) |
O2iii—La—Ga2iv | 31.1 (2) | O3vi—Ta—Lavii | 127.0 (3) |
O1ii—La—Ga2iv | 109.9 (2) | O3vii—Ta—Lavii | 42.1 (2) |
O1—La—Ga2iv | 65.1 (2) | O3—Ta—Lavii | 98.1 (3) |
O2—La—Ga2iv | 32.38 (17) | O3viii—Ta—Lavii | 42.1 (2) |
O2i—La—Ga2iv | 165.54 (17) | O3i—Ta—Lavii | 127.0 (3) |
Ga2—La—Ga2iv | 159.92 (3) | Lav—Ta—Lavii | 120.0 |
O3i—La—Ga1 | 33.66 (18) | La—Ta—Lavii | 120.0 |
O3—La—Ga1 | 33.66 (18) | O1ix—Ga2—O2x | 117.7 (3) |
O2ii—La—Ga1 | 129.7 (2) | O1ix—Ga2—O2ii | 117.7 (3) |
O2iii—La—Ga1 | 129.7 (2) | O2x—Ga2—O2ii | 100.2 (3) |
O1ii—La—Ga1 | 103.25 (3) | O1ix—Ga2—O2i | 117.7 (3) |
O1—La—Ga1 | 103.25 (3) | O2x—Ga2—O2i | 100.2 (3) |
O2—La—Ga1 | 69.21 (17) | O2ii—Ga2—O2i | 100.2 (3) |
O2i—La—Ga1 | 69.21 (17) | O1ix—Ga2—Laxi | 134.58 (2) |
Ga2—La—Ga1 | 100.041 (15) | O2x—Ga2—Laxi | 56.8 (3) |
Ga2iv—La—Ga1 | 100.042 (15) | O2ii—Ga2—Laxi | 107.3 (3) |
O3i—La—Ta | 33.66 (18) | O2i—Ga2—Laxi | 43.4 (3) |
O3—La—Ta | 33.66 (18) | O1ix—Ga2—La | 134.58 (2) |
O2ii—La—Ta | 129.7 (2) | O2x—Ga2—La | 107.3 (3) |
O2iii—La—Ta | 129.7 (2) | O2ii—Ga2—La | 43.4 (3) |
O1ii—La—Ta | 103.25 (3) | O2i—Ga2—La | 56.8 (3) |
O1—La—Ta | 103.25 (3) | Laxi—Ga2—La | 76.18 (4) |
O2—La—Ta | 69.21 (17) | O1ix—Ga2—Laii | 134.58 (2) |
O2i—La—Ta | 69.21 (17) | O2x—Ga2—Laii | 43.4 (3) |
Ga2—La—Ta | 100.041 (15) | O2ii—Ga2—Laii | 56.8 (3) |
Ga2iv—La—Ta | 100.042 (15) | O2i—Ga2—Laii | 107.3 (3) |
Ga1—La—Ta | 0.0 | Laxi—Ga2—Laii | 76.18 (4) |
O3v—Ga1—O3vi | 84.2 (5) | La—Ga2—Laii | 76.18 (4) |
O3v—Ga1—O3vii | 106.1 (6) | O3xii—Ga3—O3ii | 132.6 (6) |
O3vi—Ga1—O3vii | 86.1 (3) | O3xii—Ga3—O2iii | 109.2 (4) |
O3v—Ga1—O3 | 163.8 (6) | O3ii—Ga3—O2iii | 100.3 (4) |
O3vi—Ga1—O3 | 86.1 (3) | O3xii—Ga3—O2xiii | 100.3 (4) |
O3vii—Ga1—O3 | 86.1 (3) | O3ii—Ga3—O2xiii | 109.3 (4) |
O3v—Ga1—O3viii | 86.1 (3) | O2iii—Ga3—O2xiii | 101.5 (6) |
O3vi—Ga1—O3viii | 163.8 (6) | Ga2xiv—O1—Laiv | 110.5 (2) |
O3vii—Ga1—O3viii | 84.2 (5) | Ga2xiv—O1—La | 110.5 (2) |
O3—Ga1—O3viii | 106.1 (6) | Laiv—O1—La | 108.4 (2) |
O3v—Ga1—O3i | 86.1 (3) | Ga2xiv—O1—Laiii | 110.5 (2) |
O3vi—Ga1—O3i | 106.1 (6) | Laiv—O1—Laiii | 108.4 (2) |
O3vii—Ga1—O3i | 163.8 (6) | La—O1—Laiii | 108.4 (2) |
O3—Ga1—O3i | 84.2 (5) | Ga2iv—O2—Ga3xv | 119.0 (5) |
O3viii—Ga1—O3i | 86.1 (3) | Ga2iv—O2—Laiv | 105.5 (4) |
O3v—Ga1—Lav | 42.1 (2) | Ga3xv—O2—Laiv | 120.1 (4) |
O3vi—Ga1—Lav | 42.1 (2) | Ga2iv—O2—La | 90.8 (3) |
O3vii—Ga1—Lav | 98.1 (3) | Ga3xv—O2—La | 111.7 (4) |
O3—Ga1—Lav | 127.0 (3) | Laiv—O2—La | 105.2 (3) |
O3viii—Ga1—Lav | 127.0 (3) | Ga3iv—O3—Ta | 113.8 (5) |
O3i—Ga1—Lav | 98.1 (3) | Ga3iv—O3—Ga1 | 113.8 (5) |
O3v—Ga1—La | 127.0 (3) | Ta—O3—Ga1 | 0.0 |
O3vi—Ga1—La | 98.1 (3) | Ga3iv—O3—La | 137.9 (4) |
O3vii—Ga1—La | 127.0 (3) | Ta—O3—La | 104.3 (3) |
O3—Ga1—La | 42.1 (2) | Ga1—O3—La | 104.3 (3) |
O3viii—Ga1—La | 98.1 (3) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x, z; (iv) y, x+1, −z; (v) y, x, −z; (vi) −y, x−y, z; (vii) −x+y, −x, z; (viii) −x, −x+y, −z; (ix) y−1, x, −z+1; (x) −x−1, −x+y−1, −z; (xi) −x+y−1, −x−1, z; (xii) −x+y−1, −x, z−1; (xiii) y−1, x, −z−1; (xiv) y, x+1, −z+1; (xv) y, x+1, −z−1. |
Ga5.50La3Nb0.50O14 | V = 291.7 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.135 Å | Dx = 6.094 Mg m−3 |
b = 8.135 Å | ? radiation, λ = 0.65030 Å |
c = 5.090 Å | µ = 23.76 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 25.0°, θmin = 3.7° |
344 measured reflections | h = −10→10 |
344 independent reflections | k = −7→6 |
344 reflections with I > 2σ(I) | l = −6→5 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.090P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.033 | (Δ/σ)max < 0.001 |
wR(F2) = 0.089 | Δρmax = 1.45 e Å−3 |
S = 0.91 | Δρmin = −1.72 e Å−3 |
344 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
30 parameters | Extinction coefficient: 0.195 (16) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.06 (5) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 291.7 Å3 |
?, ? | Z = 1 |
a = 8.135 Å | ? radiation, λ = 0.65030 Å |
b = 8.135 Å | µ = 23.76 mm−1 |
c = 5.090 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
344 measured reflections | 344 reflections with I > 2σ(I) |
344 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.033 | 0 restraints |
wR(F2) = 0.089 | Δρmax = 1.45 e Å−3 |
S = 0.91 | Δρmin = −1.72 e Å−3 |
344 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
30 parameters | Absolute structure parameter: −0.06 (5) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42700 (11) | 0.0000 | 0.0000 | 0.0087 (6) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0091 (8) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4695 (3) | 0.0080 (7) | |
Ga3 | 0.0000 | 0.2356 (2) | −0.5000 | 0.0111 (7) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0091 (8) | 0.50 |
O1 | −0.3333 | 0.3333 | 0.179 (2) | 0.009 (3)* | |
O2 | −0.4570 (13) | −0.3093 (12) | 0.3052 (13) | 0.0139 (18)* | |
O3 | −0.2205 (10) | −0.0735 (11) | −0.2387 (14) | 0.0153 (17)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0100 (7) | 0.0075 (7) | 0.0078 (7) | 0.0037 (4) | −0.00014 (14) | −0.0003 (3) |
Ga1 | 0.0099 (10) | 0.0099 (10) | 0.0076 (11) | 0.0049 (5) | 0.000 | 0.000 |
Ga2 | 0.0097 (9) | 0.0097 (9) | 0.0044 (9) | 0.0049 (4) | 0.000 | 0.000 |
Ga3 | 0.0128 (10) | 0.0095 (8) | 0.0121 (9) | 0.0064 (5) | −0.0067 (6) | −0.0033 (3) |
Nb | 0.0099 (10) | 0.0099 (10) | 0.0076 (11) | 0.0049 (5) | 0.000 | 0.000 |
La—O3i | 2.379 (8) | O2—O3xiii | 3.013 (10) |
La—O3 | 2.379 (8) | O2—O1x | 3.085 (12) |
La—O2ii | 2.425 (8) | O2—O3 | 3.370 (9) |
La—O2iii | 2.425 (8) | O2—O1xlv | 3.579 (9) |
La—O1 | 2.587 (4) | O2—Ga2xliv | 3.702 (8) |
La—O1iv | 2.587 (4) | O2—O2viii | 3.740 (15) |
La—O2i | 2.862 (7) | O2—O3xlvi | 3.868 (12) |
La—O2 | 2.862 (7) | O2—Laxii | 3.997 (6) |
La—Ga2 | 3.4027 (11) | O2—Ga3xiii | 4.239 (9) |
La—Ga2v | 3.4028 (11) | O2—Ga3xlvii | 4.225 (8) |
La—Ga1 | 3.4737 (9) | O2—O3xii | 4.252 (11) |
La—Nb | 3.4737 (9) | O2—Laxiii | 4.276 (8) |
Ga1—O3vi | 1.994 (7) | O2—Laiv | 4.314 (9) |
Ga1—O3vii | 1.994 (7) | O2—Ga3vi | 4.396 (7) |
Ga1—O3viii | 1.994 (7) | O2—Ga3iv | 4.456 (9) |
Ga1—O3 | 1.994 (7) | O2—O3xi | 4.512 (11) |
Ga1—O3i | 1.994 (7) | O2—O3xx | 4.479 (11) |
Ga1—O3ix | 1.994 (7) | O2—Ga2xviii | 4.551 (7) |
Ga1—Laviii | 3.4736 (9) | O2—Laviii | 4.551 (8) |
Ga1—Laix | 3.4737 (9) | O2—O2xlviii | 4.565 (6) |
Ga1—O2vi | 3.635 (8) | O2—O2xxiv | 4.566 (6) |
Ga1—O2vii | 3.635 (8) | O2—O3vi | 4.726 (10) |
Ga1—O2viii | 3.635 (8) | O2—O2xxiii | 4.788 (17) |
Ga2—O1x | 1.791 (11) | O2—Ga1xiii | 4.827 (8) |
Ga2—O2xi | 1.820 (8) | O2—Nbxiii | 4.827 (8) |
Ga2—O2 | 1.820 (8) | O2—O3vii | 4.879 (12) |
Ga2—O2ii | 1.820 (8) | O2—Ga2xxi | 4.939 (8) |
Ga2—O1iv | 3.299 (11) | O2—Ga3viii | 4.988 (9) |
Ga2—Laxi | 3.4027 (11) | O2—Ga3xlix | 4.976 (8) |
Ga2—Laiv | 3.4028 (11) | O2—O2xviii | 5.0900 |
Ga2—O3xii | 3.490 (7) | O2—O2xiii | 5.0900 |
Ga2—O3xiii | 3.490 (7) | O2—O2xlvi | 5.154 (9) |
Ga2—O3xiv | 3.490 (7) | O2—O2iii | 5.154 (9) |
Ga2—Laxii | 3.6275 (11) | O2—O3xiv | 5.173 (11) |
Ga3—O3ix | 1.833 (8) | O2—O3xxxiv | 5.189 (12) |
Ga3—O3xv | 1.833 (8) | O2—O2l | 5.263 (9) |
Ga3—O2xvi | 1.873 (9) | O2—O2li | 5.263 (9) |
Ga3—O2i | 1.873 (9) | O2—Ga2viii | 5.286 (8) |
Ga3—O3 | 2.607 (7) | O2—O2i | 5.352 (14) |
Ga3—O3xvii | 2.607 (7) | O2—O3ii | 5.389 (11) |
Ga3—Nbxviii | 3.1859 (11) | O2—O3lii | 5.352 (11) |
Ga3—Nb | 3.1859 (11) | O2—Lax | 5.358 (8) |
Ga3—O1v | 3.580 (5) | O2—Nbliii | 5.355 (9) |
Ga3—O1xviii | 3.580 (5) | O2—Ga1liii | 5.355 (9) |
Ga3—O3vi | 3.697 (7) | O2—O3ix | 5.404 (11) |
Ga3—O3xix | 3.698 (7) | O2—O3iv | 5.423 (12) |
Nb—O3vi | 1.994 (7) | O2—O3iii | 5.524 (12) |
Nb—O3vii | 1.994 (7) | O2—O3xliv | 5.530 (11) |
Nb—O3viii | 1.994 (7) | O2—O3xxiii | 5.548 (12) |
Nb—O3 | 1.994 (7) | O2—Laxliv | 5.550 (8) |
Nb—O3i | 1.994 (7) | O2—O1liv | 5.670 (11) |
Nb—O3ix | 1.994 (7) | O2—O2vi | 5.692 (15) |
Nb—Ga3viii | 3.1859 (11) | O2—O2ix | 5.692 (15) |
Nb—Ga3xix | 3.1859 (11) | O2—O2lv | 5.781 (11) |
Nb—Ga3vi | 3.1859 (11) | O2—O2lii | 5.781 (11) |
Nb—Ga3xx | 3.1859 (11) | O2—O2lvi | 5.809 (7) |
Nb—Ga3xiii | 3.1859 (11) | O2—O2xii | 5.809 (7) |
O1—Ga2xxi | 1.791 (11) | O2—O2xxxvii | 5.809 (7) |
O1—Lav | 2.587 (4) | O2—O2xiv | 5.809 (7) |
O1—Laxxii | 2.587 (4) | O2—Laxlv | 5.951 (8) |
O1—O2i | 2.946 (13) | O2—O3xlviii | 6.117 (11) |
O1—O2iii | 2.946 (13) | O2—O3xix | 6.121 (11) |
O1—O2v | 2.946 (13) | O2—O2lvii | 6.097 (14) |
O1—O2xxiii | 3.085 (12) | O2—O2lviii | 6.097 (14) |
O1—O2xxiv | 3.085 (12) | O2—O3xv | 6.138 (10) |
O1—O2xxi | 3.085 (12) | O2—O1liii | 6.242 (9) |
O1—O3i | 3.173 (7) | O2—O3lix | 6.355 (10) |
O1—O3v | 3.173 (7) | O3—Ga3vi | 1.833 (8) |
O1—O3iii | 3.173 (7) | O3—O3i | 2.641 (15) |
O1—Ga2v | 3.299 (11) | O3—O3vi | 2.739 (12) |
O1—Ga3xiii | 3.580 (5) | O3—O3ix | 2.739 (12) |
O1—Ga3iv | 3.580 (5) | O3—O2viii | 2.849 (13) |
O1—Ga3xxv | 3.580 (5) | O3—O2i | 2.884 (10) |
O1—O2ix | 3.579 (9) | O3—O3xv | 2.855 (14) |
O1—O2ii | 3.579 (9) | O3—O2xviii | 3.013 (10) |
O1—O2xxvi | 3.579 (9) | O3—O1iv | 3.173 (7) |
O1—O3 | 4.399 (9) | O3—O3viii | 3.192 (14) |
O1—O3xxvii | 4.399 (10) | O3—O3xix | 3.371 (15) |
O1—O3xxii | 4.399 (10) | O3—Ga2xviii | 3.490 (7) |
O1—Ga3xxviii | 4.698 (8) | O3—Ga3xix | 3.698 (7) |
O1—Ga3xxvii | 4.698 (8) | O3—Laxi | 3.816 (8) |
O1—Ga1xxix | 4.784 (2) | O3—O2iii | 3.868 (12) |
O1—Nbxxix | 4.784 (2) | O3—Ga3xx | 3.966 (7) |
O1—Ga1xxvi | 4.784 (2) | O3—O3vii | 3.944 (14) |
O1—Nbxxvi | 4.784 (2) | O3—Ga2v | 4.027 (8) |
O1—O2xxvii | 4.847 (8) | O3—O3xvii | 4.090 (14) |
O1—O2 | 4.847 (8) | O3—Ga1xviii | 4.185 (7) |
O1—O2xxii | 4.847 (8) | O3—Nbxviii | 4.185 (7) |
O1—Laxiii | 4.832 (10) | O3—Laviii | 4.257 (8) |
O1—Laxxi | 4.832 (10) | O3—O2xxxvii | 4.252 (11) |
O1—Laxxx | 4.832 (10) | O3—Ga3xiii | 4.378 (7) |
O1—O3xiii | 4.861 (10) | O3—Laxviii | 4.382 (7) |
O1—O3xxv | 4.861 (10) | O3—O2ii | 4.512 (11) |
O1—O3xxx | 4.861 (10) | O3—O2xvi | 4.479 (11) |
O1—O3ix | 4.920 (9) | O3—Ga2viii | 4.591 (8) |
O1—O3ii | 4.920 (9) | O3—O2ix | 4.726 (10) |
O1—O3xxvi | 4.920 (9) | O3—Lav | 4.788 (8) |
O1—Ga2xxxi | 4.925 (3) | O3—O1xviii | 4.861 (10) |
O1—Ga2xxvi | 4.925 (3) | O3—O2vii | 4.879 (12) |
O1—O1iv | 5.036 (8) | O3—O1xlv | 4.920 (9) |
O1—O1v | 5.036 (8) | O3—Ga3xxviii | 4.935 (7) |
O1—O1xxxii | 5.036 (8) | O3—Laix | 4.935 (7) |
O1—O1xviii | 5.0900 | O3—O3xviii | 5.0900 |
O1—O1xiii | 5.0900 | O3—O3xiii | 5.0900 |
O1—Ga3xx | 5.330 (3) | O3—Ga3viii | 5.103 (7) |
O1—Ga3v | 5.330 (3) | O3—O2lvi | 5.173 (11) |
O1—Ga3xxxiii | 5.330 (3) | O3—O2lx | 5.189 (12) |
O1—O3xxxiv | 5.338 (10) | O3—Lalvi | 5.301 (8) |
O1—O3xiv | 5.338 (10) | O3—O1lxi | 5.338 (10) |
O1—O3xxxv | 5.338 (10) | O3—O2xi | 5.389 (11) |
O1—O3vii | 5.433 (8) | O3—O2lv | 5.352 (11) |
O1—O3iv | 5.433 (8) | O3—O2vi | 5.404 (11) |
O1—O3xxxvi | 5.433 (8) | O3—O2v | 5.423 (12) |
O1—O2xvi | 5.670 (11) | O3—O3xi | 5.469 (12) |
O1—O2xxxvii | 5.670 (11) | O3—O3ii | 5.469 (12) |
O1—O2xxxviii | 5.670 (11) | O3—O1v | 5.433 (8) |
O1—O1xxi | 5.724 (13) | O3—Ga2xxi | 5.492 (8) |
O1—O1x | 5.724 (13) | O3—O2xlvi | 5.524 (12) |
O1—O1xxxix | 5.724 (13) | O3—O2xliv | 5.530 (11) |
O1—O3xv | 5.732 (11) | O3—O2xxiii | 5.548 (12) |
O1—O3xl | 5.732 (11) | O3—Laiv | 5.633 (7) |
O1—O3xli | 5.732 (11) | O3—Laxix | 5.627 (8) |
O1—O3viii | 5.863 (8) | O3—Ga2lxii | 5.624 (7) |
O1—O3xlii | 5.863 (8) | O3—O1xxviii | 5.732 (11) |
O1—O3xliii | 5.863 (8) | O3—O3lx | 5.780 (6) |
O1—Laix | 5.9120 (18) | O3—O3xx | 5.780 (6) |
O1—Laiv | 5.9120 (18) | O3—O3xvi | 5.780 (6) |
O1—Laxxvi | 5.9121 (18) | O3—O3xxxiv | 5.780 (6) |
O1—O3xxiii | 6.252 (12) | O3—O1viii | 5.863 (8) |
O1—O3xxi | 6.252 (12) | O3—Laxli | 6.038 (7) |
O1—O3xxiv | 6.252 (12) | O3—O2xxiv | 6.117 (11) |
O1—O2xxxi | 6.242 (9) | O3—O2xix | 6.121 (11) |
O2—Ga3xx | 1.873 (9) | O3—O3xlvi | 6.161 (11) |
O2—Laxi | 2.425 (8) | O3—O3iii | 6.161 (11) |
O2—O2xi | 2.800 (15) | O3—O2xv | 6.138 (10) |
O2—O2ii | 2.800 (15) | O3—Laxxii | 6.161 (8) |
O2—O3viii | 2.849 (13) | O3—Laxvi | 6.156 (7) |
O2—O3i | 2.884 (10) | O3—O1x | 6.252 (12) |
O2—O2xliv | 2.875 (15) | O3—O3lxiii | 6.256 (11) |
O2—O1iv | 2.946 (13) | O3—O3xl | 6.256 (11) |
Symmetry codes: (i) x−y, −y, −z; (ii) −y−1, x−y, z; (iii) −x−1, −x+y, −z; (iv) y−1, x, −z; (v) y, x+1, −z; (vi) −y, x−y, z; (vii) −x, −x+y, −z; (viii) y, x, −z; (ix) −x+y, −x, z; (x) y−1, x, −z+1; (xi) −x+y−1, −x−1, z; (xii) −x+y−1, −x−1, z+1; (xiii) x, y, z+1; (xiv) −y−1, x−y, z+1; (xv) x−y, −y, −z−1; (xvi) −x+y, −x, z−1; (xvii) −x, −x+y, −z−1; (xviii) x, y, z−1; (xix) y, x, −z−1; (xx) −y, x−y, z+1; (xxi) y, x+1, −z+1; (xxii) −x+y−1, −x, z; (xxiii) x−y, −y, −z+1; (xxiv) −x−1, −x+y, −z+1; (xxv) −y, x−y+1, z+1; (xxvi) x, y+1, z; (xxvii) −y, x−y+1, z; (xxviii) y−1, x, −z−1; (xxix) x−1, y, z; (xxx) −x+y−1, −x, z+1; (xxxi) x+1, y+1, z; (xxxii) y−1, x+1, −z; (xxxiii) x−1, y, z+1; (xxxiv) −x+y, −x, z+1; (xxxv) x, y+1, z+1; (xxxvi) x−y, −y+1, −z; (xxxvii) −y−1, x−y, z−1; (xxxviii) x, y+1, z−1; (xxxix) y−1, x+1, −z+1; (xl) −x−1, −x+y, −z−1; (xli) y, x+1, −z−1; (xlii) −x, −x+y+1, −z; (xliii) x−y−1, −y, −z; (xliv) y, x, −z+1; (xlv) x, y−1, z; (xlvi) −x−1, −x+y−1, −z; (xlvii) x−1, y−1, z+1; (xlviii) −x−1, −x+y−1, −z+1; (xlix) y−1, x−1, −z; (l) x−y, −y−1, −z+1; (li) x−y−1, −y−1, −z+1; (lii) x−y−1, −y−1, −z; (liii) x−1, y−1, z; (liv) x, y−1, z+1; (lv) x−y, −y−1, −z; (lvi) −x+y−1, −x−1, z−1; (lvii) −y−1, x−y−1, z; (lviii) −x+y, −x−1, z; (lix) −y−1, x−y−1, z+1; (lx) −y, x−y, z−1; (lxi) x, y−1, z−1; (lxii) x+1, y+1, z−1; (lxiii) −x−1, −x+y−1, −z−1. |
Ga5.50La3Nb0.50O14 | V = 290.7 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.126 Å | Dx = 6.116 Mg m−3 |
b = 8.126 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.083 Å | µ = 13.89 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 37.0°, θmin = 2.3° |
759 measured reflections | h = −12→12 |
759 independent reflections | k = −6→6 |
759 reflections with I > 2σ(I) | l = −8→8 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.044 | (Δ/σ)max < 0.001 |
wR(F2) = 0.132 | Δρmax = 2.30 e Å−3 |
S = 1.08 | Δρmin = −2.48 e Å−3 |
759 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.022 (6) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.05 (7) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 290.7 Å3 |
?, ? | Z = 1 |
a = 8.126 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 8.126 Å | µ = 13.89 mm−1 |
c = 5.083 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
759 measured reflections | 759 reflections with I > 2σ(I) |
759 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.044 | 0 restraints |
wR(F2) = 0.132 | Δρmax = 2.30 e Å−3 |
S = 1.08 | Δρmin = −2.48 e Å−3 |
759 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.05 (7) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42746 (10) | 0.0000 | 0.0000 | 0.00876 (17) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0087 (4) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4693 (4) | 0.0082 (3) | |
Ga3 | −0.76376 (19) | 0.0000 | −0.5000 | 0.0100 (3) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0087 (4) | 0.50 |
O1 | −0.3333 | 0.3333 | 0.182 (3) | 0.012 (2) | |
O2 | −0.1453 (13) | 0.3089 (14) | −0.3023 (18) | 0.0178 (16) | |
O3 | −0.7799 (11) | 0.1451 (12) | 0.2398 (19) | 0.0187 (18) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0094 (2) | 0.0069 (3) | 0.0091 (3) | 0.00346 (13) | −0.00059 (12) | −0.0012 (2) |
Ga1 | 0.0099 (5) | 0.0099 (5) | 0.0064 (10) | 0.0050 (3) | 0.000 | 0.000 |
Ga2 | 0.0087 (4) | 0.0087 (4) | 0.0073 (8) | 0.0043 (2) | 0.000 | 0.000 |
Ga3 | 0.0083 (4) | 0.0113 (6) | 0.0114 (7) | 0.0056 (3) | 0.0029 (3) | 0.0058 (5) |
Nb | 0.0099 (5) | 0.0099 (5) | 0.0064 (10) | 0.0050 (3) | 0.000 | 0.000 |
O1 | 0.011 (3) | 0.011 (3) | 0.012 (6) | 0.0056 (15) | 0.000 | 0.000 |
O2 | 0.022 (4) | 0.026 (4) | 0.013 (4) | 0.018 (4) | −0.004 (3) | −0.007 (3) |
O3 | 0.015 (3) | 0.015 (3) | 0.019 (4) | 0.002 (2) | −0.013 (3) | 0.002 (3) |
La—O3i | 2.392 (9) | O2—O1xvi | 3.090 (15) |
La—O3ii | 2.392 (9) | O2—O3ii | 3.348 (14) |
La—O2iii | 2.411 (9) | O2—O1vi | 3.556 (10) |
La—O2iv | 2.411 (9) | O2—Ga2xlvii | 3.690 (9) |
La—O1 | 2.590 (5) | O2—O2xxx | 3.691 (18) |
La—O1iii | 2.590 (5) | O2—O3xxxii | 3.879 (12) |
La—O2v | 2.857 (10) | O2—Laxxv | 4.004 (10) |
La—O2 | 2.857 (10) | O2—Ga3iv | 4.237 (9) |
La—Ga2 | 3.3971 (14) | O2—Ga3viii | 4.231 (9) |
La—Ga2vi | 3.3971 (14) | O2—O3xlv | 4.267 (12) |
La—Ga1 | 3.4736 (8) | O2—Laxvi | 4.287 (9) |
La—Nb | 3.4736 (8) | O2—Laiv | 4.323 (8) |
Ga1—O3vii | 1.991 (8) | O2—Ga3vi | 4.367 (9) |
Ga1—O3viii | 1.991 (8) | O2—O3xlviii | 4.467 (13) |
Ga1—O3ix | 1.991 (8) | O2—O3iv | 4.515 (13) |
Ga1—O3vi | 1.991 (8) | O2—Laxi | 4.524 (8) |
Ga1—O3i | 1.992 (8) | O2—Ga2xxvi | 4.539 (10) |
Ga1—O3ii | 1.992 (8) | O2—O2xvii | 4.579 (9) |
Ga1—Lax | 3.4736 (8) | O2—O2xxv | 4.579 (9) |
Ga1—Laxi | 3.4736 (8) | O2—O3ix | 4.704 (12) |
Ga1—O2x | 3.608 (9) | O2—O2xlix | 4.790 (19) |
Ga1—O2xi | 3.608 (9) | O2—Nbxvi | 4.820 (9) |
Ga1—O2 | 3.608 (9) | O2—Ga1xvi | 4.820 (9) |
Ga2—O1xii | 1.773 (15) | O2—O1iii | 4.842 (10) |
Ga2—O2v | 1.844 (8) | O2—O3vii | 4.849 (11) |
Ga2—O2i | 1.844 (8) | O2—Ga2xvi | 4.942 (10) |
Ga2—O2iii | 1.844 (8) | O2—Ga3xxxvii | 4.975 (10) |
Ga2—O1iii | 3.310 (15) | O2—Ga3ix | 4.970 (8) |
Ga2—Laviii | 3.3971 (14) | O2—O2xxvii | 5.0830 |
Ga2—Laiii | 3.3971 (14) | O2—O2xvi | 5.0830 |
Ga2—O3xii | 3.485 (8) | O2—O2iii | 5.135 (11) |
Ga2—O3xiii | 3.485 (8) | O2—O2vi | 5.135 (11) |
Ga2—O3xiv | 3.485 (8) | O2—O3xvi | 5.189 (11) |
Ga2—Laxv | 3.6231 (15) | O2—O3l | 5.165 (12) |
Ga3—O3v | 1.820 (9) | O2—Ga2xxxvii | 5.259 (9) |
Ga3—O3xvi | 1.820 (9) | O2—O2li | 5.271 (13) |
Ga3—O2xvii | 1.857 (9) | O2—O2xliii | 5.271 (13) |
Ga3—O2iv | 1.857 (9) | O2—O2v | 5.32 (2) |
Ga3—O3xviii | 2.611 (10) | O2—O3xxxiv | 5.346 (13) |
Ga3—O3xix | 2.611 (10) | O2—Ga1xxxiii | 5.354 (9) |
Ga3—Nbxx | 3.1851 (9) | O2—Nbxxxiii | 5.354 (9) |
Ga3—Nbxxi | 3.1851 (9) | O2—Laxlv | 5.376 (9) |
Ga3—O1xvi | 3.565 (7) | O2—O3 | 5.394 (13) |
Ga3—O1iii | 3.565 (7) | O2—O3viii | 5.371 (12) |
Ga3—O3xxii | 3.689 (9) | O2—O3xix | 5.450 (13) |
Ga3—O3xxiii | 3.689 (9) | O2—O3v | 5.522 (13) |
Nb—O3vii | 1.991 (8) | O2—O3xxv | 5.523 (14) |
Nb—O3viii | 1.991 (8) | O2—Lalii | 5.539 (9) |
Nb—O3ix | 1.991 (8) | O2—O3liii | 5.560 (12) |
Nb—O3vi | 1.991 (8) | O2—O1xxv | 5.680 (15) |
Nb—O3i | 1.992 (8) | O2—O2liv | 5.654 (15) |
Nb—O3ii | 1.992 (8) | O2—O2xi | 5.654 (15) |
Nb—Ga3xxiv | 3.1850 (9) | O2—O2xxxii | 5.761 (13) |
Nb—Ga3ix | 3.1850 (9) | O2—O2xxxi | 5.761 (13) |
Nb—Ga3viii | 3.1850 (9) | O2—O2xlv | 5.820 (7) |
Nb—Ga3xv | 3.1850 (9) | O2—O2xxviii | 5.820 (7) |
Nb—Ga3vi | 3.1850 (9) | O2—O2xxix | 5.820 (7) |
Nb—Ga3xxv | 3.1850 (9) | O2—O2xliv | 5.820 (7) |
O1—Ga2xxvi | 1.773 (15) | O2—Laxxxvii | 5.930 (9) |
O1—Lavi | 2.590 (5) | O2—O2lv | 6.067 (16) |
O1—Laiv | 2.590 (5) | O2—O2lvi | 6.067 (16) |
O1—O2iv | 2.956 (15) | O2—O3xxvi | 6.079 (13) |
O1—O2 | 2.956 (15) | O2—O3li | 6.136 (13) |
O1—O2ii | 2.956 (15) | O2—O3xiii | 6.113 (14) |
O1—O2xxvii | 3.090 (15) | O2—O1xix | 6.253 (8) |
O1—O2xxviii | 3.090 (15) | O2—O3xlvii | 6.343 (14) |
O1—O2xxix | 3.090 (15) | O3—Ga3xxvii | 1.820 (9) |
O1—O3ii | 3.169 (8) | O3—Nbxxi | 1.991 (8) |
O1—O3iv | 3.169 (8) | O3—Ga1xxi | 1.991 (8) |
O1—O3 | 3.169 (8) | O3—Laiv | 2.392 (9) |
O1—Ga2vi | 3.310 (15) | O3—Ga3xix | 2.611 (10) |
O1—O2xxx | 3.556 (10) | O3—O3xix | 2.656 (18) |
O1—O2iii | 3.556 (10) | O3—O3xl | 2.728 (14) |
O1—O2xxxi | 3.556 (10) | O3—O3xlvi | 2.728 (14) |
O1—Ga3vi | 3.565 (7) | O3—O2iii | 2.810 (13) |
O1—Ga3xxvii | 3.565 (7) | O3—O3xxxvi | 2.85 (2) |
O1—Ga3xxviii | 3.565 (7) | O3—O2xxxiv | 2.881 (14) |
O1—O3i | 4.416 (11) | O3—O2xxviii | 3.006 (13) |
O1—O3xxxii | 4.416 (11) | O3—O3v | 3.181 (19) |
O1—O3xix | 4.416 (11) | O3—O2iv | 3.348 (14) |
O1—Ga3xxv | 4.702 (11) | O3—O3xiv | 3.342 (18) |
O1—Ga3iv | 4.702 (11) | O3—Ga2xxvi | 3.485 (8) |
O1—Ga1xxi | 4.782 (3) | O3—Ga3lvii | 3.689 (9) |
O1—Nbxxi | 4.782 (3) | O3—O2xxxi | 3.879 (12) |
O1—Ga1xxxiii | 4.782 (3) | O3—O3xxii | 3.942 (16) |
O1—Nbxxxiii | 4.782 (3) | O3—Ga2xxxiii | 4.033 (10) |
O1—Laxxvii | 4.810 (13) | O3—O3lviii | 4.073 (19) |
O1—Laxxvi | 4.810 (13) | O3—Nblix | 4.173 (10) |
O1—Laxxviii | 4.810 (13) | O3—Ga1lix | 4.173 (10) |
O1—O2v | 4.842 (10) | O3—Laiii | 4.244 (9) |
O1—O2vi | 4.842 (10) | O3—O2xxix | 4.267 (12) |
O1—O2xxxiv | 4.842 (10) | O3—Ga3lx | 4.383 (9) |
O1—O3xiii | 4.852 (14) | O3—Laxxviii | 4.378 (10) |
O1—O3xxxv | 4.852 (14) | O3—O1xix | 4.416 (11) |
O1—O3xxxvi | 4.852 (14) | O3—O2lix | 4.467 (13) |
O1—O3vi | 4.913 (13) | O3—O2ii | 4.515 (13) |
O1—O3v | 4.913 (13) | O3—O2xxi | 4.704 (12) |
O1—O3xxxiv | 4.913 (13) | O3—Ga2vi | 4.791 (10) |
O1—Ga2xxxvii | 4.914 (4) | O3—Laxix | 4.791 (9) |
O1—Ga2xxxiii | 4.914 (4) | O3—O2lxi | 4.850 (11) |
O1—O1iii | 5.043 (11) | O3—O1xxxvi | 4.852 (14) |
O1—O1vi | 5.043 (11) | O3—O1iii | 4.913 (13) |
O1—O1xix | 5.043 (11) | O3—Ga3xxviii | 4.932 (8) |
O1—O1xvi | 5.0830 | O3—Laxxi | 4.935 (8) |
O1—O1xxvii | 5.0830 | O3—O3xxvii | 5.0830 |
O1—O3xxvi | 5.309 (11) | O3—O3xvi | 5.0830 |
O1—O3xiv | 5.309 (11) | O3—Ga3xl | 5.099 (9) |
O1—O3xxxviii | 5.309 (11) | O3—O2xxvii | 5.189 (11) |
O1—Ga3xv | 5.321 (4) | O3—O2lxii | 5.165 (12) |
O1—Ga3xxxix | 5.321 (4) | O3—Laxxvii | 5.282 (8) |
O1—Ga3xix | 5.321 (4) | O3—O1xii | 5.309 (11) |
O1—O3ix | 5.434 (9) | O3—O2i | 5.346 (13) |
O1—O3xl | 5.434 (9) | O3—O2lxiii | 5.372 (12) |
O1—O3xli | 5.434 (9) | O3—O1xxi | 5.434 (9) |
O1—O2xlii | 5.680 (15) | O3—O2xix | 5.450 (13) |
O1—O2xvii | 5.680 (15) | O3—O3ii | 5.466 (14) |
O1—O2xliii | 5.680 (15) | O3—O3iv | 5.466 (14) |
O1—O3xliv | 5.735 (15) | O3—Ga2lxiv | 5.500 (9) |
O1—O3xvi | 5.735 (15) | O3—O2v | 5.521 (13) |
O1—O3xlv | 5.735 (15) | O3—O2xvii | 5.523 (14) |
O1—O1xxvi | 5.698 (17) | O3—O2lxv | 5.560 (12) |
O1—O1xii | 5.698 (17) | O3—Laxii | 5.609 (9) |
O1—O1xxxvi | 5.698 (17) | O3—Lavi | 5.631 (8) |
O1—O3viii | 5.845 (8) | O3—Ga2xxxvi | 5.624 (10) |
O1—O3xxxvii | 5.845 (8) | O3—O1xxvii | 5.735 (15) |
O1—O3xlvi | 5.845 (8) | O3—O3xviii | 5.769 (6) |
O1—Laxi | 5.910 (2) | O3—O3lvii | 5.769 (6) |
O1—Laiii | 5.910 (2) | O3—O3xxiii | 5.769 (6) |
O1—Laxxxiii | 5.910 (2) | O3—O3lxvi | 5.769 (6) |
O1—O2xxxii | 6.252 (8) | O3—O1lxvii | 5.845 (8) |
O1—O2i | 6.252 (8) | O3—Laxxxvi | 6.033 (11) |
O1—O2xix | 6.253 (8) | O3—O2xii | 6.079 (13) |
O1—O3xxix | 6.235 (16) | O3—O2xliii | 6.136 (13) |
O2—Ga2vi | 1.844 (8) | O3—O2xxxviii | 6.113 (14) |
O2—Ga3xxv | 1.857 (9) | O3—O3i | 6.162 (14) |
O2—Lavi | 2.411 (9) | O3—O3xxxiv | 6.162 (14) |
O2—O2iv | 2.834 (14) | O3—Lalix | 6.148 (10) |
O2—O2ii | 2.835 (14) | O3—Laxxxiii | 6.168 (9) |
O2—O3vi | 2.810 (13) | O3—O1xvi | 6.235 (16) |
O2—O2xlii | 2.867 (19) | O3—O3xiii | 6.247 (12) |
O2—O3i | 2.881 (14) | O3—O3xxxviii | 6.247 (12) |
O2—O3xliv | 3.006 (13) |
Symmetry codes: (i) −x−1, −x+y−1, −z; (ii) −y, x−y+1, z; (iii) y−1, x, −z; (iv) −x+y−1, −x, z; (v) x−y, −y, −z; (vi) y, x+1, −z; (vii) x−y+1, −y, −z; (viii) −x+y−1, −x−1, z; (ix) x+1, y, z; (x) y, x, −z; (xi) −x+y, −x, z; (xii) y−1, x, −z+1; (xiii) −x−1, −x+y−1, −z+1; (xiv) x−y, −y, −z+1; (xv) −x+y−1, −x−1, z+1; (xvi) x, y, z−1; (xvii) y−1, x, −z−1; (xviii) −x+y−2, −x−1, z−1; (xix) y−1, x+1, −z; (xx) x−1, y, z−1; (xxi) x−1, y, z; (xxii) −x−2, −x+y−1, −z; (xxiii) −y−1, x−y+1, z−1; (xxiv) x+1, y, z+1; (xxv) y, x+1, −z−1; (xxvi) y, x+1, −z+1; (xxvii) x, y, z+1; (xxviii) −x+y−1, −x, z+1; (xxix) −y, x−y+1, z+1; (xxx) −x, −x+y, −z; (xxxi) x−y, −y+1, −z; (xxxii) x−y+1, −y+1, −z; (xxxiii) x, y+1, z; (xxxiv) −x−1, −x+y, −z; (xxxv) x−y+1, −y+1, −z+1; (xxxvi) y−1, x+1, −z+1; (xxxvii) x+1, y+1, z; (xxxviii) −x−1, −x+y, −z+1; (xxxix) x+1, y+1, z+1; (xl) −x+y−2, −x−1, z; (xli) −y, x−y+2, z; (xlii) −x, −x+y, −z−1; (xliii) x−y, −y+1, −z−1; (xliv) −y, x−y+1, z−1; (xlv) −x+y−1, −x, z−1; (xlvi) −y−1, x−y+1, z; (xlvii) x+1, y+1, z−1; (xlviii) x+1, y, z−1; (xlix) x−y, −y, −z−1; (l) −x+y−1, −x−1, z−1; (li) x−y+1, −y+1, −z−1; (lii) −x+y, −x, z−1; (liii) −x−1, −x+y−1, −z−1; (liv) −y, x−y, z; (lv) −y+1, x−y+1, z; (lvi) −x+y, −x+1, z; (lvii) −x+y−2, −x−1, z+1; (lviii) −x−2, −x+y−1, −z+1; (lix) x−1, y, z+1; (lx) y−1, x+1, −z−1; (lxi) x−y−1, −y, −z; (lxii) −y−1, x−y, z+1; (lxiii) −y−1, x−y, z; (lxiv) x, y+1, z−1; (lxv) −x−1, −x+y, −z−1; (lxvi) −y−1, x−y+1, z+1; (lxvii) x−1, y−1, z. |
Ga5.54La3O14Ta0.46 | V = 290.1 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.116 Å | Dx = 6.354 Mg m−3 |
b = 8.116 Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.086 Å | µ = 27.83 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.065 |
Graphite monochromator | θmax = 32.0°, θmin = 2.9° |
1737 measured reflections | h = −11→11 |
438 independent reflections | k = −11→11 |
437 reflections with I > 2σ(I) | l = −4→4 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.034 | (Δ/σ)max < 0.001 |
wR(F2) = 0.074 | Δρmax = 1.98 e Å−3 |
S = 0.72 | Δρmin = −1.80 e Å−3 |
438 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.155 (10) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.00 (4) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 290.1 Å3 |
?, ? | Z = 1 |
a = 8.116 Å | Mo Kα radiation |
b = 8.116 Å | µ = 27.83 mm−1 |
c = 5.086 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1737 measured reflections | 437 reflections with I > 2σ(I) |
438 independent reflections | Rint = 0.065 |
R[F2 > 2σ(F2)] = 0.034 | 0 restraints |
wR(F2) = 0.074 | Δρmax = 1.98 e Å−3 |
S = 0.72 | Δρmin = −1.80 e Å−3 |
438 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.00 (4) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42799 (8) | 0.0000 | 0.0000 | 0.0179 (3) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0159 (4) | 0.54 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0159 (4) | 0.46 |
Ga2 | −0.6667 | −0.3333 | 0.4693 (5) | 0.0177 (5) | |
Ga3 | −0.76424 (15) | 0.0000 | −0.5000 | 0.0194 (4) | |
O1 | −0.3333 | 0.3333 | 0.173 (3) | 0.020 (3) | |
O2 | −0.5461 (9) | 0.1487 (9) | −0.297 (2) | 0.027 (2) | |
O3 | −0.7812 (8) | 0.1452 (9) | 0.2426 (18) | 0.028 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0223 (3) | 0.0197 (3) | 0.0110 (7) | 0.00985 (16) | −0.00049 (11) | −0.0010 (2) |
Ga1 | 0.0212 (4) | 0.0212 (4) | 0.0054 (12) | 0.0106 (2) | 0.000 | 0.000 |
Ta | 0.0212 (4) | 0.0212 (4) | 0.0054 (12) | 0.0106 (2) | 0.000 | 0.000 |
Ga2 | 0.0220 (5) | 0.0220 (5) | 0.0091 (15) | 0.0110 (2) | 0.000 | 0.000 |
Ga3 | 0.0207 (4) | 0.0232 (6) | 0.0152 (13) | 0.0116 (3) | 0.0029 (2) | 0.0059 (5) |
O1 | 0.023 (3) | 0.023 (3) | 0.015 (11) | 0.0114 (15) | 0.000 | 0.000 |
O2 | 0.023 (3) | 0.031 (3) | 0.023 (7) | 0.011 (3) | −0.004 (3) | 0.008 (3) |
O3 | 0.022 (3) | 0.024 (3) | 0.030 (7) | 0.006 (2) | −0.005 (3) | 0.003 (3) |
La—O3i | 2.403 (7) | Ta—Ga3xii | 3.1824 (8) |
La—O3ii | 2.403 (7) | Ta—Ga3vii | 3.1824 (8) |
La—O2iii | 2.411 (8) | Ta—Ga3v | 3.1825 (8) |
La—O2 | 2.411 (8) | Ta—Ga3xiii | 3.1825 (8) |
La—O1iv | 2.569 (5) | Ga2—O1xiv | 1.821 (15) |
La—O1 | 2.569 (5) | Ga2—O2iv | 1.846 (8) |
La—O2ii | 2.818 (8) | Ga2—O2ii | 1.846 (8) |
La—O2i | 2.818 (8) | Ga2—O2iii | 1.846 (8) |
La—Ga2 | 3.3953 (18) | Ga2—Lavi | 3.3953 (18) |
La—Ga2v | 3.3953 (18) | Ga2—Laiv | 3.3953 (18) |
La—Ta | 3.4735 (6) | Ga2—Laxi | 3.6216 (19) |
La—Ga1 | 3.4735 (6) | Ga2—Laxiv | 3.6216 (19) |
Ga1—O3vi | 1.993 (7) | Ga2—Laxv | 3.6216 (19) |
Ga1—O3ii | 1.993 (7) | Ga3—O3iii | 1.812 (8) |
Ga1—O3vii | 1.993 (7) | Ga3—O3xvi | 1.812 (8) |
Ga1—O3v | 1.993 (7) | Ga3—O2 | 1.876 (8) |
Ga1—O3viii | 1.993 (7) | Ga3—O2xvii | 1.876 (8) |
Ga1—O3i | 1.993 (7) | Ga3—Taxviii | 3.1824 (8) |
Ga1—Laix | 3.4735 (6) | Ga3—Taxix | 3.1824 (8) |
Ga1—Lax | 3.4735 (6) | O1—Ga2xx | 1.821 (15) |
Ta—O3vi | 1.993 (7) | O1—Lav | 2.569 (5) |
Ta—O3ii | 1.993 (7) | O1—Laxxi | 2.569 (5) |
Ta—O3vii | 1.993 (7) | O2—Ga2v | 1.846 (8) |
Ta—O3v | 1.993 (7) | O2—Laxxi | 2.818 (8) |
Ta—O3viii | 1.993 (7) | O3—Ga3xv | 1.812 (8) |
Ta—O3i | 1.993 (7) | O3—Taxix | 1.993 (7) |
Ta—Ga3vi | 3.1824 (8) | O3—Ga1xix | 1.993 (7) |
Ta—Ga3xi | 3.1824 (8) | O3—Laxxi | 2.403 (7) |
O3i—La—O3ii | 67.7 (4) | O3vi—Ta—Ga3xi | 31.5 (2) |
O3i—La—O2iii | 108.0 (3) | O3ii—Ta—Ga3xi | 97.9 (2) |
O3ii—La—O2iii | 140.0 (3) | O3vii—Ta—Ga3xi | 87.2 (2) |
O3i—La—O2 | 140.0 (3) | O3v—Ta—Ga3xi | 160.1 (2) |
O3ii—La—O2 | 108.0 (3) | O3viii—Ta—Ga3xi | 114.0 (2) |
O2iii—La—O2 | 99.2 (4) | O3i—Ta—Ga3xi | 54.4 (2) |
O3i—La—O1iv | 124.1 (2) | Ga3vi—Ta—Ga3xi | 106.08 (4) |
O3ii—La—O1iv | 79.5 (2) | O3vi—Ta—Ga3xii | 54.4 (2) |
O2iii—La—O1iv | 70.8 (3) | O3ii—Ta—Ga3xii | 160.1 (2) |
O2—La—O1iv | 91.9 (3) | O3vii—Ta—Ga3xii | 31.5 (2) |
O3i—La—O1 | 79.5 (2) | O3v—Ta—Ga3xii | 114.0 (2) |
O3ii—La—O1 | 124.1 (2) | O3viii—Ta—Ga3xii | 97.9 (2) |
O2iii—La—O1 | 91.9 (3) | O3i—Ta—Ga3xii | 87.2 (2) |
O2—La—O1 | 70.8 (3) | Ga3vi—Ta—Ga3xii | 145.011 (15) |
O1iv—La—O1 | 153.70 (6) | Ga3xi—Ta—Ga3xii | 62.76 (3) |
O3i—La—O2ii | 65.5 (2) | O3vi—Ta—Ga3vii | 114.0 (2) |
O3ii—La—O2ii | 78.9 (3) | O3ii—Ta—Ga3vii | 87.2 (2) |
O2iii—La—O2ii | 64.6 (3) | O3vii—Ta—Ga3vii | 97.9 (2) |
O2—La—O2ii | 154.45 (11) | O3v—Ta—Ga3vii | 54.4 (2) |
O1iv—La—O2ii | 64.7 (3) | O3viii—Ta—Ga3vii | 31.5 (2) |
O1—La—O2ii | 126.4 (3) | O3i—Ta—Ga3vii | 160.1 (2) |
O3i—La—O2i | 78.9 (3) | Ga3vi—Ta—Ga3vii | 62.76 (3) |
O3ii—La—O2i | 65.5 (2) | Ga3xi—Ta—Ga3vii | 145.011 (15) |
O2iii—La—O2i | 154.45 (11) | Ga3xii—Ta—Ga3vii | 106.08 (4) |
O2—La—O2i | 64.6 (3) | O3vi—Ta—Ga3v | 87.2 (2) |
O1iv—La—O2i | 126.4 (3) | O3ii—Ta—Ga3v | 114.0 (2) |
O1—La—O2i | 64.7 (3) | O3vii—Ta—Ga3v | 54.4 (2) |
O2ii—La—O2i | 137.2 (3) | O3v—Ta—Ga3v | 97.9 (2) |
O3i—La—Ga2 | 86.0 (2) | O3viii—Ta—Ga3v | 160.1 (2) |
O3ii—La—Ga2 | 110.82 (19) | O3i—Ta—Ga3v | 31.5 (2) |
O2iii—La—Ga2 | 31.67 (17) | Ga3vi—Ta—Ga3v | 145.010 (15) |
O2—La—Ga2 | 128.90 (18) | Ga3xi—Ta—Ga3v | 62.76 (3) |
O1iv—La—Ga2 | 64.7 (3) | Ga3xii—Ta—Ga3v | 62.76 (3) |
O1—La—Ga2 | 110.5 (3) | Ga3vii—Ta—Ga3v | 145.010 (15) |
O2ii—La—Ga2 | 32.93 (15) | O3vi—Ta—Ga3xiii | 160.1 (2) |
O2i—La—Ga2 | 164.79 (18) | O3ii—Ta—Ga3xiii | 54.4 (2) |
O3i—La—Ga2v | 110.82 (19) | O3vii—Ta—Ga3xiii | 114.0 (2) |
O3ii—La—Ga2v | 86.0 (2) | O3v—Ta—Ga3xiii | 31.5 (2) |
O2iii—La—Ga2v | 128.90 (18) | O3viii—Ta—Ga3xiii | 87.2 (2) |
O2—La—Ga2v | 31.67 (17) | O3i—Ta—Ga3xiii | 97.9 (2) |
O1iv—La—Ga2v | 110.5 (3) | Ga3vi—Ta—Ga3xiii | 62.76 (3) |
O1—La—Ga2v | 64.7 (3) | Ga3xi—Ta—Ga3xiii | 145.010 (15) |
O2ii—La—Ga2v | 164.79 (18) | Ga3xii—Ta—Ga3xiii | 145.010 (15) |
O2i—La—Ga2v | 32.93 (15) | Ga3vii—Ta—Ga3xiii | 62.76 (3) |
Ga2—La—Ga2v | 160.17 (2) | Ga3v—Ta—Ga3xiii | 106.08 (4) |
O3i—La—Ta | 33.84 (18) | O1xiv—Ga2—O2iv | 118.3 (3) |
O3ii—La—Ta | 33.84 (18) | O1xiv—Ga2—O2ii | 118.3 (3) |
O2iii—La—Ta | 130.4 (2) | O2iv—Ga2—O2ii | 99.3 (4) |
O2—La—Ta | 130.4 (2) | O1xiv—Ga2—O2iii | 118.3 (3) |
O1iv—La—Ta | 103.15 (3) | O2iv—Ga2—O2iii | 99.3 (4) |
O1—La—Ta | 103.15 (3) | O2ii—Ga2—O2iii | 99.3 (4) |
O2ii—La—Ta | 68.60 (14) | O1xiv—Ga2—Lavi | 134.67 (3) |
O2i—La—Ta | 68.60 (14) | O2iv—Ga2—Lavi | 56.1 (3) |
Ga2—La—Ta | 99.912 (11) | O2ii—Ga2—Lavi | 43.3 (2) |
Ga2v—La—Ta | 99.913 (11) | O2iii—Ga2—Lavi | 106.5 (3) |
O3i—La—Ga1 | 33.84 (18) | O1xiv—Ga2—Laiv | 134.67 (3) |
O3ii—La—Ga1 | 33.84 (18) | O2iv—Ga2—Laiv | 43.3 (2) |
O2iii—La—Ga1 | 130.4 (2) | O2ii—Ga2—Laiv | 106.5 (3) |
O2—La—Ga1 | 130.4 (2) | O2iii—Ga2—Laiv | 56.1 (3) |
O1iv—La—Ga1 | 103.15 (3) | Lavi—Ga2—Laiv | 76.04 (5) |
O1—La—Ga1 | 103.15 (3) | O1xiv—Ga2—La | 134.67 (3) |
O2ii—La—Ga1 | 68.60 (14) | O2iv—Ga2—La | 106.5 (3) |
O2i—La—Ga1 | 68.60 (14) | O2ii—Ga2—La | 56.1 (3) |
Ga2—La—Ga1 | 99.912 (11) | O2iii—Ga2—La | 43.3 (2) |
Ga2v—La—Ga1 | 99.913 (11) | Lavi—Ga2—La | 76.04 (5) |
Ta—La—Ga1 | 0.0 | Laiv—Ga2—La | 76.04 (5) |
O3vi—Ga1—O3ii | 106.9 (4) | O1xiv—Ga2—Laxi | 41.82 (3) |
O3vi—Ga1—O3vii | 85.7 (3) | O2iv—Ga2—Laxi | 98.3 (3) |
O3ii—Ga1—O3vii | 163.2 (4) | O2ii—Ga2—Laxi | 89.1 (3) |
O3vi—Ga1—O3v | 163.2 (4) | O2iii—Ga2—Laxi | 159.0 (3) |
O3ii—Ga1—O3v | 85.7 (3) | Lavi—Ga2—Laxi | 92.852 (5) |
O3vii—Ga1—O3v | 84.3 (4) | Laiv—Ga2—Laxi | 139.555 (6) |
O3vi—Ga1—O3viii | 84.3 (4) | La—Ga2—Laxi | 139.555 (6) |
O3ii—Ga1—O3viii | 85.7 (3) | O1xiv—Ga2—Laxiv | 41.82 (3) |
O3vii—Ga1—O3viii | 106.9 (4) | O2iv—Ga2—Laxiv | 89.1 (3) |
O3v—Ga1—O3viii | 85.7 (3) | O2ii—Ga2—Laxiv | 159.0 (3) |
O3vi—Ga1—O3i | 85.7 (3) | O2iii—Ga2—Laxiv | 98.3 (3) |
O3ii—Ga1—O3i | 84.3 (4) | Lavi—Ga2—Laxiv | 139.555 (6) |
O3vii—Ga1—O3i | 85.7 (3) | Laiv—Ga2—Laxiv | 92.852 (5) |
O3v—Ga1—O3i | 106.9 (4) | La—Ga2—Laxiv | 139.555 (6) |
O3viii—Ga1—O3i | 163.2 (4) | Laxi—Ga2—Laxiv | 70.54 (4) |
O3vi—Ga1—Laix | 42.2 (2) | O1xiv—Ga2—Laxv | 41.82 (3) |
O3ii—Ga1—Laix | 98.4 (2) | O2iv—Ga2—Laxv | 159.0 (3) |
O3vii—Ga1—Laix | 98.4 (2) | O2ii—Ga2—Laxv | 98.3 (3) |
O3v—Ga1—Laix | 126.5 (2) | O2iii—Ga2—Laxv | 89.1 (3) |
O3viii—Ga1—Laix | 42.2 (2) | Lavi—Ga2—Laxv | 139.555 (6) |
O3i—Ga1—Laix | 126.5 (2) | Laiv—Ga2—Laxv | 139.554 (6) |
O3vi—Ga1—La | 98.4 (2) | La—Ga2—Laxv | 92.852 (5) |
O3ii—Ga1—La | 42.2 (2) | Laxi—Ga2—Laxv | 70.54 (4) |
O3vii—Ga1—La | 126.5 (2) | Laxiv—Ga2—Laxv | 70.54 (4) |
O3v—Ga1—La | 98.4 (2) | O3iii—Ga3—O3xvi | 132.7 (4) |
O3viii—Ga1—La | 126.5 (2) | O3iii—Ga3—O2 | 99.5 (4) |
O3i—Ga1—La | 42.2 (2) | O3xvi—Ga3—O2 | 109.5 (3) |
Laix—Ga1—La | 120.0 | O3iii—Ga3—O2xvii | 109.5 (3) |
O3vi—Ga1—Lax | 126.5 (2) | O3xvi—Ga3—O2xvii | 99.5 (4) |
O3ii—Ga1—Lax | 126.5 (2) | O2—Ga3—O2xvii | 103.1 (5) |
O3vii—Ga1—Lax | 42.2 (2) | O3iii—Ga3—Taxviii | 109.6 (3) |
O3v—Ga1—Lax | 42.2 (2) | O3xvi—Ga3—Taxviii | 35.1 (2) |
O3viii—Ga1—Lax | 98.4 (2) | O2—Ga3—Taxviii | 144.4 (2) |
O3i—Ga1—Lax | 98.4 (2) | O2xvii—Ga3—Taxviii | 86.2 (3) |
Laix—Ga1—Lax | 120.0 | O3iii—Ga3—Taxix | 35.08 (19) |
La—Ga1—Lax | 120.0 | O3xvi—Ga3—Taxix | 109.6 (3) |
O3vi—Ta—O3ii | 106.9 (4) | O2—Ga3—Taxix | 86.2 (3) |
O3vi—Ta—O3vii | 85.7 (3) | O2xvii—Ga3—Taxix | 144.5 (2) |
O3ii—Ta—O3vii | 163.2 (4) | Taxviii—Ga3—Taxix | 106.08 (4) |
O3vi—Ta—O3v | 163.2 (4) | Ga2xx—O1—La | 110.0 (3) |
O3ii—Ta—O3v | 85.7 (3) | Ga2xx—O1—Lav | 110.0 (3) |
O3vii—Ta—O3v | 84.3 (4) | La—O1—Lav | 109.0 (3) |
O3vi—Ta—O3viii | 84.3 (4) | Ga2xx—O1—Laxxi | 110.0 (3) |
O3ii—Ta—O3viii | 85.7 (3) | La—O1—Laxxi | 109.0 (3) |
O3vii—Ta—O3viii | 106.9 (4) | Lav—O1—Laxxi | 108.9 (3) |
O3v—Ta—O3viii | 85.7 (3) | Ga2v—O2—Ga3 | 117.4 (6) |
O3vi—Ta—O3i | 85.7 (3) | Ga2v—O2—La | 105.0 (3) |
O3ii—Ta—O3i | 84.3 (4) | Ga3—O2—La | 120.4 (3) |
O3vii—Ta—O3i | 85.7 (3) | Ga2v—O2—Laxxi | 91.0 (3) |
O3v—Ta—O3i | 106.9 (4) | Ga3—O2—Laxxi | 112.7 (3) |
O3viii—Ta—O3i | 163.2 (4) | La—O2—Laxxi | 106.0 (4) |
O3vi—Ta—Ga3vi | 97.9 (2) | Ga3xv—O3—Taxix | 113.4 (3) |
O3ii—Ta—Ga3vi | 31.5 (2) | Ga3xv—O3—Ga1xix | 113.4 (3) |
O3vii—Ta—Ga3vi | 160.1 (2) | Taxix—O3—Ga1xix | 0.0 |
O3v—Ta—Ga3vi | 87.2 (2) | Ga3xv—O3—Laxxi | 138.2 (3) |
O3viii—Ta—Ga3vi | 54.4 (2) | Taxix—O3—Laxxi | 104.0 (4) |
O3i—Ta—Ga3vi | 114.0 (2) | Ga1xix—O3—Laxxi | 104.0 (4) |
Symmetry codes: (i) −y, x−y+1, z; (ii) −x−1, −x+y−1, −z; (iii) x−y, −y, −z; (iv) y−1, x, −z; (v) y, x+1, −z; (vi) −x+y−1, −x−1, z; (vii) x+1, y, z; (viii) x−y+1, −y, −z; (ix) y, x, −z; (x) −x+y, −x, z; (xi) −x+y−1, −x−1, z+1; (xii) x+1, y, z+1; (xiii) y, x+1, −z−1; (xiv) y−1, x, −z+1; (xv) x, y, z+1; (xvi) x, y, z−1; (xvii) x−y, −y, −z−1; (xviii) x−1, y, z−1; (xix) x−1, y, z; (xx) y, x+1, −z+1; (xxi) −x+y−1, −x, z. |
Ga5.50La3Nb0.50O14 | V = 290.4 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.121 Å | Dx = 6.123 Mg m−3 |
b = 8.121 Å | Mo Kα radiation, λ = 0.71070 Å |
c = 5.084 Å | µ = 23.87 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.063 |
Graphite monochromator | θmax = 32.0°, θmin = 2.9° |
1593 measured reflections | h = −11→11 |
412 independent reflections | k = −12→12 |
410 reflections with I > 2σ(I) | l = −4→4 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.038 | (Δ/σ)max < 0.001 |
wR(F2) = 0.129 | Δρmax = 1.62 e Å−3 |
S = 1.22 | Δρmin = −1.40 e Å−3 |
412 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.19 (2) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.19 (11) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 290.4 Å3 |
?, ? | Z = 1 |
a = 8.121 Å | Mo Kα radiation |
b = 8.121 Å | µ = 23.87 mm−1 |
c = 5.084 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1593 measured reflections | 410 reflections with I > 2σ(I) |
412 independent reflections | Rint = 0.063 |
R[F2 > 2σ(F2)] = 0.038 | 0 restraints |
wR(F2) = 0.129 | Δρmax = 1.62 e Å−3 |
S = 1.22 | Δρmin = −1.40 e Å−3 |
412 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: −0.19 (11) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.42755 (14) | 0.0000 | 0.0000 | 0.0282 (6) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0282 (12) | 0.50 |
Ga2 | 0.6667 | 0.3333 | −0.5298 (9) | 0.0265 (10) | |
Ga3 | 0.7647 (3) | 0.0000 | 0.5000 | 0.0290 (9) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0282 (12) | 0.50 |
O1 | 0.3333 | −0.3333 | 0.182 (7) | 0.035 (7) | |
O2 | 0.5467 (18) | −0.145 (2) | −0.304 (4) | 0.036 (4) | |
O3 | 0.7841 (15) | −0.1468 (15) | 0.240 (4) | 0.039 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0272 (5) | 0.0246 (6) | 0.0320 (13) | 0.0123 (3) | 0.0000 (2) | −0.0001 (4) |
Ga1 | 0.0258 (11) | 0.0258 (11) | 0.033 (4) | 0.0129 (5) | 0.000 | 0.000 |
Ga2 | 0.0267 (9) | 0.0267 (9) | 0.026 (3) | 0.0133 (4) | 0.000 | 0.000 |
Ga3 | 0.0272 (8) | 0.0299 (11) | 0.031 (3) | 0.0150 (5) | −0.0021 (4) | −0.0042 (8) |
Nb | 0.0258 (11) | 0.0258 (11) | 0.033 (4) | 0.0129 (5) | 0.000 | 0.000 |
O1 | 0.030 (6) | 0.030 (6) | 0.05 (3) | 0.015 (3) | 0.000 | 0.000 |
O2 | 0.041 (7) | 0.051 (7) | 0.013 (16) | 0.021 (6) | 0.006 (5) | −0.009 (6) |
O3 | 0.034 (5) | 0.024 (5) | 0.056 (17) | 0.012 (4) | 0.006 (6) | −0.002 (5) |
La—O3i | 2.392 (14) | O2—O3xvi | 3.02 (2) |
La—O3ii | 2.392 (14) | O2—O1xvi | 3.09 (3) |
La—O2iii | 2.418 (16) | O2—O3 | 3.37 (3) |
La—O2 | 2.418 (16) | O2—O1iv | 3.555 (15) |
La—O1 | 2.587 (12) | O2—Nbxxii | 3.604 (15) |
La—O1iv | 2.587 (12) | O2—Ga1xxii | 3.604 (15) |
La—O2i | 2.859 (17) | O2—O2iii | 3.70 (4) |
La—O2ii | 2.859 (17) | O2—O3ii | 3.875 (16) |
La—Ga2v | 3.400 (3) | O2—Laxvi | 4.00 (2) |
La—Ga2vi | 3.400 (3) | O2—Ga3xxxiii | 4.217 (13) |
La—Ga1 | 3.4721 (11) | O2—Ga3viii | 4.241 (13) |
La—Nb | 3.4721 (11) | O2—O3xliv | 4.28 (2) |
Ga1—O3i | 1.972 (15) | O2—Laxxxiv | 4.280 (18) |
Ga1—O3vii | 1.972 (15) | O2—Laviii | 4.328 (15) |
Ga1—O3viii | 1.972 (15) | O2—O3xlvii | 4.42 (2) |
Ga1—O3ix | 1.972 (15) | O2—Ga3xxxiv | 4.471 (14) |
Ga1—O3ii | 1.972 (15) | O2—Laiv | 4.521 (14) |
Ga1—O3x | 1.972 (15) | O2—O3i | 4.53 (2) |
Ga1—Laxi | 3.4721 (11) | O2—Ga2viii | 4.54 (2) |
Ga1—Laxii | 3.4721 (11) | O2—O2xliii | 4.572 (19) |
Ga1—O2viii | 3.604 (15) | O2—O2xiv | 4.572 (19) |
Ga1—O2i | 3.604 (15) | O2—O3xx | 4.67 (2) |
Ga1—O2ii | 3.604 (15) | O2—O2xlviii | 4.77 (3) |
Ga2—O1iv | 1.77 (3) | O2—Nbxlix | 4.810 (17) |
Ga2—O2xiii | 1.846 (15) | O2—Ga1xlix | 4.810 (17) |
Ga2—O2xiv | 1.846 (15) | O2—O3l | 4.818 (14) |
Ga2—O2xv | 1.846 (15) | O2—O1xxxiii | 4.838 (15) |
Ga2—O1xv | 3.31 (3) | O2—Ga2xxxv | 4.934 (14) |
Ga2—Laxvi | 3.400 (3) | O2—Ga3xlvii | 4.953 (13) |
Ga2—Laxv | 3.400 (3) | O2—Ga3xvii | 4.974 (14) |
Ga2—Laxvii | 3.400 (3) | O2—O2v | 5.0840 |
Ga2—O3iii | 3.511 (13) | O2—O2xvi | 5.0840 |
Ga2—O3ii | 3.511 (13) | O2—O2xxxi | 5.14 (3) |
Ga2—O3iv | 3.511 (13) | O2—O2ii | 5.14 (3) |
Ga2—Laiv | 3.619 (3) | O2—O3li | 5.149 (18) |
Ga3—O3xviii | 1.840 (16) | O2—O3xxxiv | 5.219 (18) |
Ga3—O3 | 1.840 (16) | O2—Ga2v | 5.266 (18) |
Ga3—O2v | 1.853 (16) | O2—O2vi | 5.27 (2) |
Ga3—O2iii | 1.853 (16) | O2—O2xv | 5.27 (2) |
Ga3—O3xix | 2.569 (16) | O2—O2xxxiii | 5.32 (3) |
Ga3—O3xx | 2.569 (16) | O2—O3xxv | 5.363 (19) |
Ga3—Nbxxi | 3.1800 (14) | O2—Lavi | 5.374 (17) |
Ga3—Nbxxii | 3.1800 (14) | O2—O3viii | 5.377 (17) |
Ga3—O1 | 3.569 (15) | O2—O3xxxii | 5.425 (17) |
Ga3—O1xxiii | 3.569 (15) | O2—O3xxviii | 5.43 (2) |
Ga3—O3xxiv | 3.665 (12) | O2—O3xlviii | 5.53 (3) |
Ga3—O3xxv | 3.665 (12) | O2—Laxv | 5.531 (18) |
Nb—O3i | 1.972 (15) | O2—O3xiii | 5.53 (3) |
Nb—O3vii | 1.972 (15) | O2—O3xxxi | 5.560 (19) |
Nb—O3viii | 1.972 (15) | O2—O2xxv | 5.64 (2) |
Nb—O3ix | 1.972 (15) | O2—O2xx | 5.64 (2) |
Nb—O3ii | 1.972 (15) | O2—O1xv | 5.67 (3) |
Nb—O3x | 1.972 (15) | O2—O2viii | 5.77 (2) |
Nb—Ga3xxvi | 3.1800 (14) | O2—O2iv | 5.77 (2) |
Nb—Ga3ix | 3.1800 (14) | O2—O2xxix | 5.824 (11) |
Nb—Ga3vii | 3.1800 (14) | O2—O2xxx | 5.824 (11) |
Nb—Ga3viii | 3.1800 (14) | O2—O2xxxiv | 5.824 (11) |
Nb—Ga3xxvii | 3.1800 (14) | O2—O2xliv | 5.824 (11) |
Nb—Ga3xvii | 3.1800 (14) | O2—Laix | 5.929 (14) |
O1—Ga2viii | 1.77 (3) | O2—O2ix | 6.06 (2) |
O1—Laxxviii | 2.587 (12) | O2—O2lii | 6.06 (2) |
O1—Laviii | 2.587 (12) | O2—O3xix | 6.10 (3) |
O1—O2 | 2.96 (3) | O2—O3xviii | 6.10 (3) |
O1—O2xxviii | 2.96 (3) | O2—O3xiv | 6.13 (3) |
O1—O2i | 2.96 (3) | O2—O1viii | 6.255 (13) |
O1—O2xxix | 3.09 (3) | O2—O3xvii | 6.355 (19) |
O1—O2v | 3.09 (3) | O3—Nbxxii | 1.972 (15) |
O1—O2xxx | 3.09 (3) | O3—Ga1xxii | 1.972 (15) |
O1—O3xxviii | 3.200 (11) | O3—Laxxviii | 2.392 (14) |
O1—O3i | 3.200 (12) | O3—Ga3xix | 2.569 (16) |
O1—O3 | 3.200 (12) | O3—O3xxxiii | 2.62 (4) |
O1—Ga2vi | 3.31 (3) | O3—O3xxv | 2.686 (18) |
O1—O2xxxi | 3.555 (15) | O3—O3xx | 2.686 (18) |
O1—O2viii | 3.555 (15) | O3—O3xix | 2.82 (4) |
O1—O2iii | 3.555 (15) | O3—O2xxxiii | 2.840 (18) |
O1—Ga3xxviii | 3.569 (15) | O3—O2iii | 2.839 (18) |
O1—Ga3xxvi | 3.569 (15) | O3—O2v | 3.02 (2) |
O1—O3xxxii | 4.39 (2) | O3—O3iii | 3.19 (4) |
O1—O3xxxiii | 4.39 (2) | O3—O3xviii | 3.36 (3) |
O1—O3ii | 4.39 (2) | O3—Ga2viii | 3.511 (13) |
O1—Ga3xxxiv | 4.70 (2) | O3—Ga3xx | 3.665 (12) |
O1—Ga3xvi | 4.70 (2) | O3—O2xxxi | 3.875 (16) |
O1—Ga3viii | 4.70 (2) | O3—O3l | 3.89 (3) |
O1—Ga1xxxv | 4.779 (7) | O3—Ga3xvi | 3.97 (2) |
O1—Nbxxxv | 4.779 (7) | O3—Ga2xxxviii | 4.010 (13) |
O1—Ga1xxii | 4.779 (7) | O3—O3xxiv | 4.03 (3) |
O1—Nbxxii | 4.779 (7) | O3—Nbxxi | 4.16 (2) |
O1—Laxxix | 4.81 (3) | O3—Ga1xxi | 4.16 (2) |
O1—Laxxvi | 4.81 (3) | O3—Laiv | 4.259 (12) |
O1—Lav | 4.81 (3) | O3—O2xxix | 4.28 (2) |
O1—O3xxxvi | 4.83 (3) | O3—Ga3xxxiii | 4.358 (18) |
O1—O3xix | 4.83 (3) | O3—Laxxix | 4.379 (19) |
O1—O3xxxvii | 4.83 (3) | O3—O1xxxiii | 4.39 (2) |
O1—O2xxxii | 4.838 (15) | O3—O2liii | 4.42 (2) |
O1—O2xxxiii | 4.838 (15) | O3—O2xxviii | 4.53 (2) |
O1—O2ii | 4.838 (15) | O3—Ga2v | 4.605 (12) |
O1—Ga2xxxviii | 4.913 (10) | O3—O2xxv | 4.67 (2) |
O1—Ga2xxxix | 4.913 (10) | O3—Laxxxiii | 4.751 (12) |
O1—Ga2v | 4.913 (10) | O3—Ga2vi | 4.814 (19) |
O1—O3xxxi | 4.94 (2) | O3—O1xix | 4.83 (3) |
O1—O3iii | 4.94 (2) | O3—O2l | 4.818 (14) |
O1—O3viii | 4.94 (2) | O3—Laxxii | 4.897 (12) |
O1—O1xxxiii | 5.04 (2) | O3—Ga3xxviii | 4.943 (11) |
O1—O1viii | 5.04 (2) | O3—O1iv | 4.94 (2) |
O1—O1iv | 5.04 (2) | O3—O3v | 5.0840 |
O1—O1v | 5.0840 | O3—O3xvi | 5.0840 |
O1—O1xvi | 5.0840 | O3—Ga3xlvii | 5.082 (17) |
O1—Ga3xl | 5.315 (10) | O3—O2liv | 5.149 (18) |
O1—Ga3xix | 5.315 (10) | O3—O2xxx | 5.219 (18) |
O1—Ga3ix | 5.316 (10) | O3—Lav | 5.310 (17) |
O1—O3xli | 5.34 (2) | O3—O1xxiii | 5.34 (2) |
O1—O3xviii | 5.34 (2) | O3—O2xx | 5.363 (19) |
O1—O3xxvi | 5.34 (2) | O3—O1xxii | 5.388 (13) |
O1—O3xlii | 5.388 (13) | O3—O2iv | 5.377 (17) |
O1—O3xx | 5.388 (13) | O3—O2xlv | 5.425 (17) |
O1—O3vii | 5.388 (13) | O3—O2i | 5.43 (2) |
O1—O2xliii | 5.67 (3) | O3—Ga2xxxv | 5.478 (16) |
O1—O2vi | 5.67 (3) | O3—O3xxviii | 5.518 (19) |
O1—O2xiii | 5.67 (3) | O3—O3i | 5.518 (19) |
O1—O1xix | 5.70 (4) | O3—O2xlviii | 5.53 (3) |
O1—O1xxvi | 5.70 (4) | O3—O2xiii | 5.53 (3) |
O1—O1xxiii | 5.70 (4) | O3—Ga2xxxiii | 5.579 (14) |
O1—O3xxxiv | 5.75 (3) | O3—O2ii | 5.560 (19) |
O1—O3xvi | 5.75 (3) | O3—Laxxiii | 5.620 (16) |
O1—O3xliv | 5.75 (3) | O3—Laviii | 5.654 (12) |
O1—O3xl | 5.844 (10) | O3—O1v | 5.75 (3) |
O1—O3xxv | 5.844 (10) | O3—O3liii | 5.750 (8) |
O1—O3ix | 5.844 (10) | O3—O3li | 5.750 (8) |
O1—Laxxxv | 5.907 (5) | O3—O3liv | 5.750 (8) |
O1—Laxi | 5.907 (5) | O3—O3xlvii | 5.750 (8) |
O1—Laiv | 5.907 (5) | O3—O1lv | 5.844 (10) |
O1—O2xlv | 6.255 (13) | O3—Laxix | 6.002 (17) |
O1—O2xlvi | 6.255 (13) | O3—O2xix | 6.10 (3) |
O1—O2iv | 6.255 (13) | O3—O2xviii | 6.10 (3) |
O1—O3xxix | 6.25 (3) | O3—Laxxi | 6.118 (17) |
O2—Ga2vi | 1.846 (15) | O3—O2xliii | 6.13 (3) |
O2—Ga3xvi | 1.853 (16) | O3—Laxxxv | 6.150 (11) |
O2—O3xxxiii | 2.840 (18) | O3—O3xxxi | 6.20 (2) |
O2—O2xxviii | 2.84 (2) | O3—O3ii | 6.20 (2) |
O2—O2i | 2.84 (2) | O3—Laxx | 6.260 (11) |
O2—Laxxviii | 2.859 (17) | O3—O1xvi | 6.25 (3) |
O2—O3iii | 2.839 (18) | O3—O3xli | 6.28 (2) |
O2—O2xiii | 2.85 (4) |
Symmetry codes: (i) −y, x−y−1, z; (ii) −x+1, −x+y+1, −z; (iii) x−y, −y, −z; (iv) y+1, x, −z; (v) x, y, z+1; (vi) y, x−1, −z−1; (vii) x−1, y, z; (viii) y, x−1, −z; (ix) −x+y+1, −x+1, z; (x) x−y−1, −y, −z; (xi) −x+y, −x, z; (xii) y, x, −z; (xiii) x−y, −y, −z−1; (xiv) −x+1, −x+y+1, −z−1; (xv) y+1, x, −z−1; (xvi) x, y, z−1; (xvii) −x+y+1, −x+1, z−1; (xviii) x−y, −y, −z+1; (xix) y+1, x−1, −z+1; (xx) −x+y+2, −x+1, z; (xxi) x+1, y, z+1; (xxii) x+1, y, z; (xxiii) y+1, x, −z+1; (xxiv) −x+2, −x+y+1, −z+1; (xxv) −y+1, x−y−1, z; (xxvi) y, x−1, −z+1; (xxvii) x−1, y, z−1; (xxviii) −x+y+1, −x, z; (xxix) −x+y+1, −x, z+1; (xxx) −y, x−y−1, z+1; (xxxi) −x+1, −x+y, −z; (xxxii) x−y−1, −y−1, −z; (xxxiii) y+1, x−1, −z; (xxxiv) −x+y+1, −x, z−1; (xxxv) x, y−1, z; (xxxvi) x−y−1, −y−1, −z+1; (xxxvii) −x+1, −x+y+1, −z+1; (xxxviii) x, y−1, z+1; (xxxix) x−1, y−1, z+1; (xl) x−1, y−1, z; (xli) −x+1, −x+y, −z+1; (xlii) −y, x−y−2, z; (xliii) −x+1, −x+y, −z−1; (xliv) −y, x−y−1, z−1; (xlv) x−y, −y−1, −z; (xlvi) −x, −x+y, −z; (xlvii) −x+y+2, −x+1, z−1; (xlviii) y+1, x−1, −z−1; (xlix) x+1, y, z−1; (l) −x+2, −x+y+1, −z; (li) −y+1, x−y−1, z−1; (lii) −y+1, x−y, z; (liii) −y+1, x−y−1, z+1; (liv) −x+y+2, −x+1, z+1; (lv) x+1, y+1, z. |
Ga5.54La3O14Ta0.46 | V = 288.7 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.105 Å | Dx = 6.387 Mg m−3 |
b = 8.105 Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.074 Å | µ = 27.97 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.072 |
Graphite monochromator | θmax = 31.9°, θmin = 2.9° |
1530 measured reflections | h = −12→12 |
424 independent reflections | k = −10→10 |
421 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.041 | (Δ/σ)max < 0.001 |
wR(F2) = 0.098 | Δρmax = 1.84 e Å−3 |
S = 0.93 | Δρmin = −2.35 e Å−3 |
424 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.155 (13) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.03 (6) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 288.7 Å3 |
?, ? | Z = 1 |
a = 8.105 Å | Mo Kα radiation |
b = 8.105 Å | µ = 27.97 mm−1 |
c = 5.074 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1530 measured reflections | 421 reflections with I > 2σ(I) |
424 independent reflections | Rint = 0.072 |
R[F2 > 2σ(F2)] = 0.041 | 0 restraints |
wR(F2) = 0.098 | Δρmax = 1.84 e Å−3 |
S = 0.93 | Δρmin = −2.35 e Å−3 |
424 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: −0.03 (6) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42883 (14) | 0.0000 | 0.0000 | 0.0163 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0158 (5) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0158 (5) | 0.50 |
Ga2 | −0.6667 | −0.3333 | −0.5305 (6) | 0.0157 (6) | |
Ga3 | −0.7643 (3) | 0.0000 | −0.5000 | 0.0168 (5) | |
Q1 | −0.3333 | 0.3333 | 0.166 (4) | 0.016 (3) | |
Q2 | −0.4552 (16) | −0.3062 (17) | 0.306 (3) | 0.027 (3) | |
Q3 | −0.2166 (16) | −0.0719 (18) | −0.239 (2) | 0.027 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0189 (5) | 0.0154 (5) | 0.0135 (7) | 0.0077 (3) | −0.0005 (2) | −0.0009 (5) |
Ga1 | 0.0181 (7) | 0.0181 (7) | 0.0114 (12) | 0.0090 (3) | 0.000 | 0.000 |
Ta | 0.0181 (7) | 0.0181 (7) | 0.0114 (12) | 0.0090 (3) | 0.000 | 0.000 |
Ga2 | 0.0178 (8) | 0.0178 (8) | 0.0115 (15) | 0.0089 (4) | 0.000 | 0.000 |
Ga3 | 0.0155 (7) | 0.0197 (10) | 0.0166 (13) | 0.0098 (5) | 0.0034 (4) | 0.0068 (8) |
Q1 | 0.012 (4) | 0.012 (4) | 0.023 (11) | 0.006 (2) | 0.000 | 0.000 |
Q2 | 0.019 (6) | 0.031 (6) | 0.022 (7) | 0.007 (4) | −0.005 (4) | −0.009 (5) |
Q3 | 0.018 (5) | 0.027 (6) | 0.038 (9) | 0.013 (4) | −0.013 (5) | −0.021 (5) |
La—Q3 | 2.402 (11) | Ta—Ga3xii | 3.1757 (14) |
La—Q3i | 2.402 (11) | Ta—Ga3xiii | 3.1757 (14) |
La—Q2ii | 2.427 (12) | Ta—Ga3xiv | 3.1758 (14) |
La—Q2iii | 2.427 (12) | Ta—Ga3xv | 3.1758 (14) |
La—Q1 | 2.553 (6) | Ta—Ga3vi | 3.1758 (14) |
La—Q1iv | 2.553 (6) | Ga2—Q2xvi | 1.815 (12) |
La—Q2 | 2.844 (12) | Ga2—Q2xvii | 1.815 (12) |
La—Q2i | 2.844 (12) | Ga2—Q2xviii | 1.815 (12) |
La—Ga2v | 3.389 (2) | Ga2—Q1iv | 1.848 (18) |
La—Ga2vi | 3.389 (2) | Ga2—Laxvi | 3.389 (2) |
La—Ta | 3.4757 (11) | Ga2—Laxix | 3.389 (2) |
La—Ga1 | 3.4757 (11) | Ga2—Laxvii | 3.389 (2) |
Ga1—Q3vii | 1.968 (10) | Ga2—Laxiv | 3.613 (2) |
Ga1—Q3viii | 1.968 (10) | Ga2—Laiv | 3.613 (2) |
Ga1—Q3ix | 1.968 (10) | Ga3—Q3ii | 1.826 (11) |
Ga1—Q3i | 1.968 (10) | Ga3—Q3xx | 1.826 (11) |
Ga1—Q3 | 1.968 (10) | Ga3—Q2xviii | 1.856 (11) |
Ga1—Q3x | 1.968 (10) | Ga3—Q2iii | 1.856 (11) |
Ga1—Lavii | 3.4757 (11) | Ga3—Taxxi | 3.1757 (14) |
Ga1—Lax | 3.4757 (11) | Ga3—Taxxii | 3.1758 (14) |
Ta—Q3vii | 1.968 (10) | Q1—Ga2xiii | 1.848 (18) |
Ta—Q3viii | 1.968 (10) | Q1—Laxiii | 2.553 (6) |
Ta—Q3ix | 1.968 (10) | Q1—Laxxiii | 2.553 (6) |
Ta—Q3i | 1.968 (10) | Q2—Ga2v | 1.815 (12) |
Ta—Q3 | 1.968 (10) | Q2—Ga3xi | 1.856 (11) |
Ta—Q3x | 1.968 (10) | Q2—Laxiv | 2.427 (12) |
Ta—Ga3xi | 3.1757 (14) | Q3—Ga3xiv | 1.826 (11) |
Q3—La—Q3i | 66.3 (5) | Q3vii—Ta—Ga3xii | 54.3 (4) |
Q3—La—Q2ii | 139.9 (4) | Q3viii—Ta—Ga3xii | 31.8 (3) |
Q3i—La—Q2ii | 107.4 (4) | Q3ix—Ta—Ga3xii | 97.8 (4) |
Q3—La—Q2iii | 107.4 (4) | Q3i—Ta—Ga3xii | 87.4 (3) |
Q3i—La—Q2iii | 139.9 (4) | Q3—Ta—Ga3xii | 160.1 (4) |
Q2ii—La—Q2iii | 101.0 (6) | Q3x—Ta—Ga3xii | 113.7 (3) |
Q3—La—Q1 | 123.3 (3) | Ga3xi—Ta—Ga3xii | 62.79 (5) |
Q3i—La—Q1 | 80.2 (3) | Q3vii—Ta—Ga3xiii | 87.4 (3) |
Q2ii—La—Q1 | 92.3 (4) | Q3viii—Ta—Ga3xiii | 54.3 (4) |
Q2iii—La—Q1 | 70.9 (4) | Q3ix—Ta—Ga3xiii | 160.1 (4) |
Q3—La—Q1iv | 80.2 (3) | Q3i—Ta—Ga3xiii | 31.8 (3) |
Q3i—La—Q1iv | 123.3 (3) | Q3—Ta—Ga3xiii | 113.7 (3) |
Q2ii—La—Q1iv | 70.9 (4) | Q3x—Ta—Ga3xiii | 97.8 (4) |
Q2iii—La—Q1iv | 92.3 (4) | Ga3xi—Ta—Ga3xiii | 62.79 (5) |
Q1—La—Q1iv | 153.89 (8) | Ga3xii—Ta—Ga3xiii | 62.79 (5) |
Q3—La—Q2 | 79.3 (4) | Q3vii—Ta—Ga3xiv | 97.8 (4) |
Q3i—La—Q2 | 65.2 (4) | Q3viii—Ta—Ga3xiv | 160.1 (4) |
Q2ii—La—Q2 | 63.5 (5) | Q3ix—Ta—Ga3xiv | 54.3 (4) |
Q2iii—La—Q2 | 154.83 (19) | Q3i—Ta—Ga3xiv | 113.7 (3) |
Q1—La—Q2 | 126.4 (4) | Q3—Ta—Ga3xiv | 31.8 (3) |
Q1iv—La—Q2 | 64.5 (4) | Q3x—Ta—Ga3xiv | 87.4 (3) |
Q3—La—Q2i | 65.2 (4) | Ga3xi—Ta—Ga3xiv | 106.04 (7) |
Q3i—La—Q2i | 79.3 (4) | Ga3xii—Ta—Ga3xiv | 144.99 (3) |
Q2ii—La—Q2i | 154.83 (19) | Ga3xiii—Ta—Ga3xiv | 144.99 (3) |
Q2iii—La—Q2i | 63.5 (5) | Q3vii—Ta—Ga3xv | 113.7 (3) |
Q1—La—Q2i | 64.5 (4) | Q3viii—Ta—Ga3xv | 97.8 (4) |
Q1iv—La—Q2i | 126.4 (4) | Q3ix—Ta—Ga3xv | 31.8 (3) |
Q2—La—Q2i | 137.7 (5) | Q3i—Ta—Ga3xv | 160.1 (4) |
Q3—La—Ga2v | 110.7 (3) | Q3—Ta—Ga3xv | 87.4 (3) |
Q3i—La—Ga2v | 86.1 (3) | Q3x—Ta—Ga3xv | 54.3 (4) |
Q2ii—La—Ga2v | 31.1 (3) | Ga3xi—Ta—Ga3xv | 144.99 (3) |
Q2iii—La—Ga2v | 129.7 (3) | Ga3xii—Ta—Ga3xv | 106.04 (7) |
Q1—La—Ga2v | 111.2 (4) | Ga3xiii—Ta—Ga3xv | 144.99 (3) |
Q1iv—La—Ga2v | 64.0 (4) | Ga3xiv—Ta—Ga3xv | 62.79 (5) |
Q2—La—Ga2v | 32.4 (2) | Q3vii—Ta—Ga3vi | 160.1 (4) |
Q2i—La—Ga2v | 165.3 (3) | Q3viii—Ta—Ga3vi | 113.7 (3) |
Q3—La—Ga2vi | 86.1 (3) | Q3ix—Ta—Ga3vi | 87.4 (3) |
Q3i—La—Ga2vi | 110.7 (3) | Q3i—Ta—Ga3vi | 97.8 (4) |
Q2ii—La—Ga2vi | 129.7 (3) | Q3—Ta—Ga3vi | 54.3 (4) |
Q2iii—La—Ga2vi | 31.1 (3) | Q3x—Ta—Ga3vi | 31.8 (3) |
Q1—La—Ga2vi | 64.0 (4) | Ga3xi—Ta—Ga3vi | 144.99 (3) |
Q1iv—La—Ga2vi | 111.2 (4) | Ga3xii—Ta—Ga3vi | 144.99 (3) |
Q2—La—Ga2vi | 165.3 (3) | Ga3xiii—Ta—Ga3vi | 106.04 (7) |
Q2i—La—Ga2vi | 32.4 (2) | Ga3xiv—Ta—Ga3vi | 62.79 (5) |
Ga2v—La—Ga2vi | 160.40 (4) | Ga3xv—Ta—Ga3vi | 62.79 (5) |
Q3—La—Ta | 33.2 (2) | Q2xvi—Ga2—Q2xvii | 100.8 (5) |
Q3i—La—Ta | 33.2 (2) | Q2xvi—Ga2—Q2xviii | 100.8 (5) |
Q2ii—La—Ta | 129.5 (3) | Q2xvii—Ga2—Q2xviii | 100.8 (5) |
Q2iii—La—Ta | 129.5 (3) | Q2xvi—Ga2—Q1iv | 117.2 (4) |
Q1—La—Ta | 103.06 (4) | Q2xvii—Ga2—Q1iv | 117.2 (4) |
Q1iv—La—Ta | 103.06 (4) | Q2xviii—Ga2—Q1iv | 117.2 (4) |
Q2—La—Ta | 68.8 (2) | Q2xvi—Ga2—Laxvi | 57.0 (4) |
Q2i—La—Ta | 68.8 (2) | Q2xvii—Ga2—Laxvi | 43.7 (4) |
Ga2v—La—Ta | 99.800 (19) | Q2xviii—Ga2—Laxvi | 107.6 (4) |
Ga2vi—La—Ta | 99.801 (19) | Q1iv—Ga2—Laxvi | 134.67 (4) |
Q3—La—Ga1 | 33.2 (2) | Q2xvi—Ga2—Laxix | 43.7 (4) |
Q3i—La—Ga1 | 33.2 (2) | Q2xvii—Ga2—Laxix | 107.6 (4) |
Q2ii—La—Ga1 | 129.5 (3) | Q2xviii—Ga2—Laxix | 57.0 (4) |
Q2iii—La—Ga1 | 129.5 (3) | Q1iv—Ga2—Laxix | 134.67 (4) |
Q1—La—Ga1 | 103.06 (4) | Laxvi—Ga2—Laxix | 76.03 (6) |
Q1iv—La—Ga1 | 103.06 (4) | Q2xvi—Ga2—Laxvii | 107.6 (4) |
Q2—La—Ga1 | 68.8 (2) | Q2xvii—Ga2—Laxvii | 57.0 (4) |
Q2i—La—Ga1 | 68.8 (2) | Q2xviii—Ga2—Laxvii | 43.7 (4) |
Ga2v—La—Ga1 | 99.800 (19) | Q1iv—Ga2—Laxvii | 134.67 (4) |
Ga2vi—La—Ga1 | 99.801 (19) | Laxvi—Ga2—Laxvii | 76.03 (6) |
Ta—La—Ga1 | 0.0 | Laxix—Ga2—Laxvii | 76.03 (6) |
Q3vii—Ga1—Q3viii | 86.0 (5) | Q2xvi—Ga2—Laxiv | 97.5 (4) |
Q3vii—Ga1—Q3ix | 83.8 (6) | Q2xvii—Ga2—Laxiv | 87.9 (4) |
Q3viii—Ga1—Q3ix | 107.1 (8) | Q2xviii—Ga2—Laxiv | 157.8 (4) |
Q3vii—Ga1—Q3i | 86.0 (5) | Q1iv—Ga2—Laxiv | 41.84 (3) |
Q3viii—Ga1—Q3i | 86.0 (5) | Laxvi—Ga2—Laxiv | 92.836 (8) |
Q3ix—Ga1—Q3i | 162.7 (7) | Laxix—Ga2—Laxiv | 139.551 (7) |
Q3vii—Ga1—Q3 | 107.1 (8) | Laxvii—Ga2—Laxiv | 139.550 (7) |
Q3viii—Ga1—Q3 | 162.7 (7) | Q2xvi—Ga2—Laiv | 87.9 (4) |
Q3ix—Ga1—Q3 | 86.0 (5) | Q2xvii—Ga2—Laiv | 157.8 (4) |
Q3i—Ga1—Q3 | 83.8 (6) | Q2xviii—Ga2—Laiv | 97.5 (4) |
Q3vii—Ga1—Q3x | 162.7 (7) | Q1iv—Ga2—Laiv | 41.84 (3) |
Q3viii—Ga1—Q3x | 83.8 (6) | Laxvi—Ga2—Laiv | 139.551 (7) |
Q3ix—Ga1—Q3x | 86.0 (5) | Laxix—Ga2—Laiv | 92.835 (8) |
Q3i—Ga1—Q3x | 107.1 (8) | Laxvii—Ga2—Laiv | 139.550 (7) |
Q3—Ga1—Q3x | 86.0 (5) | Laxiv—Ga2—Laiv | 70.57 (5) |
Q3vii—Ga1—Lavii | 41.9 (3) | Q2xvi—Ga2—La | 157.8 (4) |
Q3viii—Ga1—Lavii | 98.6 (3) | Q2xvii—Ga2—La | 97.5 (4) |
Q3ix—Ga1—Lavii | 41.9 (3) | Q2xviii—Ga2—La | 87.9 (4) |
Q3i—Ga1—Lavii | 126.5 (4) | Q1iv—Ga2—La | 41.84 (3) |
Q3—Ga1—Lavii | 98.6 (3) | Laxvi—Ga2—La | 139.550 (7) |
Q3x—Ga1—Lavii | 126.4 (4) | Laxix—Ga2—La | 139.550 (7) |
Q3vii—Ga1—La | 98.6 (3) | Laxvii—Ga2—La | 92.835 (8) |
Q3viii—Ga1—La | 126.4 (4) | Laxiv—Ga2—La | 70.57 (5) |
Q3ix—Ga1—La | 126.4 (4) | Laiv—Ga2—La | 70.57 (5) |
Q3i—Ga1—La | 41.9 (3) | Q3ii—Ga3—Q3xx | 132.1 (8) |
Q3—Ga1—La | 41.9 (3) | Q3ii—Ga3—Q2xviii | 109.1 (5) |
Q3x—Ga1—La | 98.6 (3) | Q3xx—Ga3—Q2xviii | 100.8 (5) |
Lavii—Ga1—La | 120.0 | Q3ii—Ga3—Q2iii | 100.8 (5) |
Q3vii—Ga1—Lax | 126.5 (4) | Q3xx—Ga3—Q2iii | 109.1 (5) |
Q3viii—Ga1—Lax | 41.9 (3) | Q2xviii—Ga3—Q2iii | 101.4 (7) |
Q3ix—Ga1—Lax | 98.6 (3) | Q3ii—Ga3—Taxxi | 34.6 (3) |
Q3i—Ga1—Lax | 98.6 (3) | Q3xx—Ga3—Taxxi | 109.6 (4) |
Q3—Ga1—Lax | 126.4 (4) | Q2xviii—Ga3—Taxxi | 143.6 (4) |
Q3x—Ga1—Lax | 41.9 (3) | Q2iii—Ga3—Taxxi | 87.6 (4) |
Lavii—Ga1—Lax | 120.0 | Q3ii—Ga3—Taxxii | 109.6 (4) |
La—Ga1—Lax | 120.0 | Q3xx—Ga3—Taxxii | 34.6 (3) |
Q3vii—Ta—Q3viii | 86.0 (5) | Q2xviii—Ga3—Taxxii | 87.6 (4) |
Q3vii—Ta—Q3ix | 83.8 (6) | Q2iii—Ga3—Taxxii | 143.6 (4) |
Q3viii—Ta—Q3ix | 107.1 (8) | Taxxi—Ga3—Taxxii | 106.04 (7) |
Q3vii—Ta—Q3i | 86.0 (5) | Ga2xiii—Q1—La | 109.3 (4) |
Q3viii—Ta—Q3i | 86.0 (5) | Ga2xiii—Q1—Laxiii | 109.3 (4) |
Q3ix—Ta—Q3i | 162.7 (7) | La—Q1—Laxiii | 109.7 (4) |
Q3vii—Ta—Q3 | 107.1 (8) | Ga2xiii—Q1—Laxxiii | 109.3 (4) |
Q3viii—Ta—Q3 | 162.7 (7) | La—Q1—Laxxiii | 109.7 (4) |
Q3ix—Ta—Q3 | 86.0 (5) | Laxiii—Q1—Laxxiii | 109.7 (4) |
Q3i—Ta—Q3 | 83.8 (6) | Ga2v—Q2—Ga3xi | 119.8 (7) |
Q3vii—Ta—Q3x | 162.7 (7) | Ga2v—Q2—Laxiv | 105.1 (5) |
Q3viii—Ta—Q3x | 83.8 (6) | Ga3xi—Q2—Laxiv | 119.9 (6) |
Q3ix—Ta—Q3x | 86.0 (5) | Ga2v—Q2—La | 90.6 (4) |
Q3i—Ta—Q3x | 107.1 (8) | Ga3xi—Q2—La | 112.2 (5) |
Q3—Ta—Q3x | 86.0 (5) | Laxiv—Q2—La | 104.5 (4) |
Q3vii—Ta—Ga3xi | 31.8 (3) | Ga3xiv—Q3—Ta | 113.6 (5) |
Q3viii—Ta—Ga3xi | 87.4 (3) | Ga3xiv—Q3—Ga1 | 113.6 (5) |
Q3ix—Ta—Ga3xi | 113.7 (3) | Ta—Q3—Ga1 | 0.0 |
Q3i—Ta—Ga3xi | 54.3 (4) | Ga3xiv—Q3—La | 137.1 (6) |
Q3—Ta—Ga3xi | 97.8 (4) | Ta—Q3—La | 104.9 (4) |
Q3x—Ta—Ga3xi | 160.1 (4) | Ga1—Q3—La | 104.9 (4) |
Symmetry codes: (i) x−y, −y, −z; (ii) −y−1, x−y, z; (iii) −x−1, −x+y, −z; (iv) y−1, x, −z; (v) x, y, z+1; (vi) y, x+1, −z−1; (vii) y, x, −z; (viii) −x, −x+y, −z; (ix) −y, x−y, z; (x) −x+y, −x, z; (xi) −x+y−1, −x−1, z+1; (xii) x+1, y, z+1; (xiii) y, x+1, −z; (xiv) −x+y−1, −x−1, z; (xv) x+1, y, z; (xvi) −x+y−1, −x−1, z−1; (xvii) x, y, z−1; (xviii) −y−1, x−y, z−1; (xix) y−1, x, −z−1; (xx) −x−1, −x+y, −z−1; (xxi) x−1, y, z; (xxii) x−1, y, z−1; (xxiii) −x+y−1, −x, z. |
Ga5.54La3O14Ta0.46 | V = 287.0 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.089 Å | Dx = 6.424 Mg m−3 |
b = 8.089 Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.064 Å | µ = 28.13 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.070 |
Graphite monochromator | θmax = 32.0°, θmin = 2.9° |
1685 measured reflections | h = −12→12 |
427 independent reflections | k = −10→10 |
424 reflections with I > 2σ(I) | l = −4→4 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.039 | (Δ/σ)max = 0.763 |
wR(F2) = 0.108 | Δρmax = 1.70 e Å−3 |
S = 1.02 | Δρmin = −1.41 e Å−3 |
427 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
28 parameters | Extinction coefficient: 0.153 (14) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.08 (5) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 287.0 Å3 |
?, ? | Z = 1 |
a = 8.089 Å | Mo Kα radiation |
b = 8.089 Å | µ = 28.13 mm−1 |
c = 5.064 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1685 measured reflections | 424 reflections with I > 2σ(I) |
427 independent reflections | Rint = 0.070 |
R[F2 > 2σ(F2)] = 0.039 | (Δ/σ)max = 0.763 |
wR(F2) = 0.108 | Δρmax = 1.70 e Å−3 |
S = 1.02 | Δρmin = −1.41 e Å−3 |
427 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
28 parameters | Absolute structure parameter: −0.08 (5) |
0 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42909 (11) | 0.0000 | 0.0000 | 0.0142 (4) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0145 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0145 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4706 (7) | 0.0127 (7) | |
Ga3 | −0.7650 (2) | 0.0000 | −0.5000 | 0.0156 (6) | |
O1 | −0.3333 | 0.3333 | 0.168 (4) | 0.019 (3)* | |
O2 | −0.4562 (15) | −0.3047 (16) | 0.296 (3) | 0.026 (2)* | |
O3 | −0.2207 (14) | −0.0734 (15) | −0.244 (2) | 0.020 (2)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0163 (4) | 0.0141 (5) | 0.0115 (9) | 0.0070 (2) | 0.00010 (18) | 0.0002 (4) |
Ga1 | 0.0162 (6) | 0.0162 (6) | 0.0111 (18) | 0.0081 (3) | 0.000 | 0.000 |
Ta | 0.0162 (6) | 0.0162 (6) | 0.0111 (18) | 0.0081 (3) | 0.000 | 0.000 |
Ga2 | 0.0190 (8) | 0.0190 (8) | 0.000 (2) | 0.0095 (4) | 0.000 | 0.000 |
Ga3 | 0.0160 (7) | 0.0188 (9) | 0.0129 (19) | 0.0094 (4) | 0.0023 (3) | 0.0047 (7) |
La—O3i | 2.392 (9) | Ta—Ga3xi | 3.1662 (11) |
La—O3 | 2.392 (9) | Ta—Ga3xii | 3.1662 (11) |
La—O2ii | 2.398 (14) | Ta—Ga3xiii | 3.1662 (11) |
La—O2iii | 2.398 (14) | Ta—Ga3v | 3.1662 (11) |
La—O1iv | 2.551 (7) | Ta—Ga3xiv | 3.1662 (11) |
La—O1 | 2.551 (7) | Ga2—O2x | 1.826 (12) |
La—O2 | 2.800 (11) | Ga2—O2ii | 1.826 (12) |
La—O2i | 2.800 (11) | Ga2—O2 | 1.826 (12) |
La—Ga2 | 3.385 (2) | Ga2—O1xv | 1.83 (2) |
La—Ga2v | 3.385 (2) | Ga2—Laiv | 3.385 (2) |
La—Ga1 | 3.4710 (9) | Ga2—Lax | 3.385 (2) |
La—Ta | 3.4710 (9) | Ga2—Laxi | 3.601 (3) |
Ga1—O3vi | 2.002 (10) | Ga2—Laxv | 3.601 (3) |
Ga1—O3vii | 2.002 (10) | Ga2—Laxvi | 3.601 (3) |
Ga1—O3 | 2.002 (10) | Ga3—O3ii | 1.803 (10) |
Ga1—O3i | 2.002 (10) | Ga3—O3xvii | 1.803 (10) |
Ga1—O3viii | 2.002 (10) | Ga3—O2xviii | 1.890 (13) |
Ga1—O3ix | 2.002 (10) | Ga3—O2iii | 1.890 (13) |
Ga1—Lavi | 3.4710 (9) | Ga3—Taxix | 3.1662 (11) |
Ga1—Laix | 3.4710 (9) | Ga3—Taxx | 3.1662 (11) |
Ta—O3vi | 2.002 (10) | O1—Ga2xxi | 1.83 (2) |
Ta—O3vii | 2.002 (10) | O1—Laxxii | 2.551 (7) |
Ta—O3 | 2.002 (10) | O1—Lav | 2.551 (7) |
Ta—O3i | 2.002 (10) | O2—Ga3xi | 1.890 (13) |
Ta—O3viii | 2.002 (10) | O2—Lax | 2.398 (14) |
Ta—O3ix | 2.002 (10) | O3—Ga3x | 1.803 (10) |
Ta—Ga3x | 3.1662 (11) | ||
O3i—La—O3 | 68.1 (5) | O3vi—Ta—Ga3xi | 31.7 (3) |
O3i—La—O2ii | 107.7 (4) | O3vii—Ta—Ga3xi | 113.8 (3) |
O3—La—O2ii | 139.5 (4) | O3—Ta—Ga3xi | 97.9 (3) |
O3i—La—O2iii | 139.5 (4) | O3i—Ta—Ga3xi | 54.3 (3) |
O3—La—O2iii | 107.7 (4) | O3viii—Ta—Ga3xi | 87.3 (3) |
O2ii—La—O2iii | 100.1 (6) | O3ix—Ta—Ga3xi | 160.1 (3) |
O3i—La—O1iv | 123.7 (3) | Ga3x—Ta—Ga3xi | 106.21 (6) |
O3—La—O1iv | 79.5 (3) | O3vi—Ta—Ga3xii | 54.3 (3) |
O2ii—La—O1iv | 70.1 (5) | O3vii—Ta—Ga3xii | 97.9 (3) |
O2iii—La—O1iv | 93.0 (4) | O3—Ta—Ga3xii | 160.1 (3) |
O3i—La—O1 | 79.5 (3) | O3i—Ta—Ga3xii | 87.3 (3) |
O3—La—O1 | 123.7 (3) | O3viii—Ta—Ga3xii | 31.7 (3) |
O2ii—La—O1 | 93.0 (4) | O3ix—Ta—Ga3xii | 113.8 (3) |
O2iii—La—O1 | 70.1 (5) | Ga3x—Ta—Ga3xii | 145.06 (2) |
O1iv—La—O1 | 154.01 (9) | Ga3xi—Ta—Ga3xii | 62.66 (4) |
O3i—La—O2 | 65.6 (4) | O3vi—Ta—Ga3xiii | 113.8 (3) |
O3—La—O2 | 79.2 (4) | O3vii—Ta—Ga3xiii | 31.7 (3) |
O2ii—La—O2 | 63.9 (5) | O3—Ta—Ga3xiii | 87.3 (3) |
O2iii—La—O2 | 154.88 (18) | O3i—Ta—Ga3xiii | 160.1 (3) |
O1iv—La—O2 | 64.0 (5) | O3viii—Ta—Ga3xiii | 97.9 (3) |
O1—La—O2 | 126.9 (5) | O3ix—Ta—Ga3xiii | 54.3 (3) |
O3i—La—O2i | 79.2 (4) | Ga3x—Ta—Ga3xiii | 62.66 (4) |
O3—La—O2i | 65.6 (4) | Ga3xi—Ta—Ga3xiii | 145.06 (2) |
O2ii—La—O2i | 154.88 (18) | Ga3xii—Ta—Ga3xiii | 106.21 (6) |
O2iii—La—O2i | 63.9 (5) | O3vi—Ta—Ga3v | 87.3 (3) |
O1iv—La—O2i | 126.9 (5) | O3vii—Ta—Ga3v | 160.1 (3) |
O1—La—O2i | 64.0 (5) | O3—Ta—Ga3v | 113.8 (3) |
O2—La—O2i | 137.6 (4) | O3i—Ta—Ga3v | 31.7 (3) |
O3i—La—Ga2 | 85.7 (3) | O3viii—Ta—Ga3v | 54.3 (3) |
O3—La—Ga2 | 110.8 (3) | O3ix—Ta—Ga3v | 97.9 (3) |
O2ii—La—Ga2 | 31.3 (3) | Ga3x—Ta—Ga3v | 145.06 (2) |
O2iii—La—Ga2 | 129.6 (3) | Ga3xi—Ta—Ga3v | 62.66 (4) |
O1iv—La—Ga2 | 64.2 (5) | Ga3xii—Ta—Ga3v | 62.66 (4) |
O1—La—Ga2 | 111.0 (4) | Ga3xiii—Ta—Ga3v | 145.06 (2) |
O2—La—Ga2 | 32.6 (2) | O3vi—Ta—Ga3xiv | 160.1 (3) |
O2i—La—Ga2 | 164.7 (3) | O3vii—Ta—Ga3xiv | 87.3 (3) |
O3i—La—Ga2v | 110.8 (3) | O3—Ta—Ga3xiv | 54.3 (3) |
O3—La—Ga2v | 85.7 (3) | O3i—Ta—Ga3xiv | 97.9 (3) |
O2ii—La—Ga2v | 129.6 (3) | O3viii—Ta—Ga3xiv | 113.8 (3) |
O2iii—La—Ga2v | 31.3 (3) | O3ix—Ta—Ga3xiv | 31.7 (3) |
O1iv—La—Ga2v | 111.0 (4) | Ga3x—Ta—Ga3xiv | 62.66 (4) |
O1—La—Ga2v | 64.2 (5) | Ga3xi—Ta—Ga3xiv | 145.06 (2) |
O2—La—Ga2v | 164.7 (3) | Ga3xii—Ta—Ga3xiv | 145.06 (2) |
O2i—La—Ga2v | 32.6 (2) | Ga3xiii—Ta—Ga3xiv | 62.66 (4) |
Ga2—La—Ga2v | 160.49 (3) | Ga3v—Ta—Ga3xiv | 106.20 (6) |
O3i—La—Ga1 | 34.0 (3) | O2x—Ga2—O2ii | 98.6 (6) |
O3—La—Ga1 | 34.0 (3) | O2x—Ga2—O2 | 98.6 (6) |
O2ii—La—Ga1 | 130.0 (3) | O2ii—Ga2—O2 | 98.6 (6) |
O2iii—La—Ga1 | 130.0 (3) | O2x—Ga2—O1xv | 118.9 (5) |
O1iv—La—Ga1 | 102.99 (4) | O2ii—Ga2—O1xv | 118.9 (5) |
O1—La—Ga1 | 103.00 (4) | O2—Ga2—O1xv | 118.9 (5) |
O2—La—Ga1 | 68.8 (2) | O2x—Ga2—Laiv | 43.0 (4) |
O2i—La—Ga1 | 68.8 (2) | O2ii—Ga2—Laiv | 55.8 (4) |
Ga2—La—Ga1 | 99.754 (17) | O2—Ga2—Laiv | 105.9 (5) |
Ga2v—La—Ga1 | 99.755 (17) | O1xv—Ga2—Laiv | 134.75 (4) |
O3i—La—Ta | 34.0 (3) | O2x—Ga2—Lax | 55.8 (4) |
O3—La—Ta | 34.0 (3) | O2ii—Ga2—Lax | 105.9 (5) |
O2ii—La—Ta | 130.0 (3) | O2—Ga2—Lax | 43.0 (4) |
O2iii—La—Ta | 130.0 (3) | O1xv—Ga2—Lax | 134.74 (4) |
O1iv—La—Ta | 102.99 (4) | Laiv—Ga2—Lax | 75.92 (6) |
O1—La—Ta | 103.00 (4) | O2x—Ga2—La | 105.9 (5) |
O2—La—Ta | 68.8 (2) | O2ii—Ga2—La | 43.0 (4) |
O2i—La—Ta | 68.8 (2) | O2—Ga2—La | 55.8 (4) |
Ga2—La—Ta | 99.754 (17) | O1xv—Ga2—La | 134.74 (4) |
Ga2v—La—Ta | 99.755 (17) | Laiv—Ga2—La | 75.92 (6) |
Ga1—La—Ta | 0.0 | Lax—Ga2—La | 75.92 (6) |
O3vi—Ga1—O3vii | 83.9 (6) | O2x—Ga2—Laxi | 98.6 (5) |
O3vi—Ga1—O3 | 107.1 (6) | O2ii—Ga2—Laxi | 159.5 (5) |
O3vii—Ga1—O3 | 85.9 (4) | O2—Ga2—Laxi | 89.5 (4) |
O3vi—Ga1—O3i | 85.9 (4) | O1xv—Ga2—Laxi | 41.89 (4) |
O3vii—Ga1—O3i | 162.8 (6) | Laiv—Ga2—Laxi | 139.567 (7) |
O3—Ga1—O3i | 83.9 (6) | Lax—Ga2—Laxi | 92.856 (7) |
O3vi—Ga1—O3viii | 85.9 (4) | La—Ga2—Laxi | 139.566 (7) |
O3vii—Ga1—O3viii | 107.1 (6) | O2x—Ga2—Laxv | 89.5 (4) |
O3—Ga1—O3viii | 162.8 (6) | O2ii—Ga2—Laxv | 98.6 (5) |
O3i—Ga1—O3viii | 85.9 (4) | O2—Ga2—Laxv | 159.5 (5) |
O3vi—Ga1—O3ix | 162.8 (6) | O1xv—Ga2—Laxv | 41.89 (4) |
O3vii—Ga1—O3ix | 85.9 (4) | Laiv—Ga2—Laxv | 92.855 (7) |
O3—Ga1—O3ix | 85.9 (4) | Lax—Ga2—Laxv | 139.567 (7) |
O3i—Ga1—O3ix | 107.1 (6) | La—Ga2—Laxv | 139.566 (7) |
O3viii—Ga1—O3ix | 83.9 (6) | Laxi—Ga2—Laxv | 70.65 (6) |
O3vi—Ga1—Lavi | 42.0 (3) | O2x—Ga2—Laxvi | 159.5 (5) |
O3vii—Ga1—Lavi | 42.0 (3) | O2ii—Ga2—Laxvi | 89.5 (4) |
O3—Ga1—Lavi | 98.6 (3) | O2—Ga2—Laxvi | 98.6 (5) |
O3i—Ga1—Lavi | 126.5 (3) | O1xv—Ga2—Laxvi | 41.89 (4) |
O3viii—Ga1—Lavi | 98.6 (3) | Laiv—Ga2—Laxvi | 139.566 (7) |
O3ix—Ga1—Lavi | 126.5 (3) | Lax—Ga2—Laxvi | 139.566 (7) |
O3vi—Ga1—La | 98.6 (3) | La—Ga2—Laxvi | 92.855 (7) |
O3vii—Ga1—La | 126.5 (3) | Laxi—Ga2—Laxvi | 70.65 (6) |
O3—Ga1—La | 42.0 (3) | Laxv—Ga2—Laxvi | 70.65 (6) |
O3i—Ga1—La | 42.0 (3) | O3ii—Ga3—O3xvii | 133.5 (6) |
O3viii—Ga1—La | 126.5 (3) | O3ii—Ga3—O2xviii | 108.4 (5) |
O3ix—Ga1—La | 98.6 (3) | O3xvii—Ga3—O2xviii | 100.1 (6) |
Lavi—Ga1—La | 120.0 | O3ii—Ga3—O2iii | 100.1 (6) |
O3vi—Ga1—Laix | 126.5 (3) | O3xvii—Ga3—O2iii | 108.4 (5) |
O3vii—Ga1—Laix | 98.6 (3) | O2xviii—Ga3—O2iii | 103.0 (7) |
O3—Ga1—Laix | 126.5 (3) | O3ii—Ga3—Taxix | 109.8 (3) |
O3i—Ga1—Laix | 98.6 (3) | O3xvii—Ga3—Taxix | 35.7 (3) |
O3viii—Ga1—Laix | 42.0 (3) | O2xviii—Ga3—Taxix | 86.4 (4) |
O3ix—Ga1—Laix | 42.0 (3) | O2iii—Ga3—Taxix | 144.1 (4) |
Lavi—Ga1—Laix | 120.0 | O3ii—Ga3—Taxx | 35.7 (3) |
La—Ga1—Laix | 120.0 | O3xvii—Ga3—Taxx | 109.8 (3) |
O3vi—Ta—O3vii | 83.9 (6) | O2xviii—Ga3—Taxx | 144.1 (4) |
O3vi—Ta—O3 | 107.1 (6) | O2iii—Ga3—Taxx | 86.4 (4) |
O3vii—Ta—O3 | 85.9 (4) | Taxix—Ga3—Taxx | 106.20 (6) |
O3vi—Ta—O3i | 85.9 (4) | Ga2xxi—O1—La | 109.5 (5) |
O3vii—Ta—O3i | 162.8 (6) | Ga2xxi—O1—Laxxii | 109.5 (5) |
O3—Ta—O3i | 83.9 (6) | La—O1—Laxxii | 109.5 (5) |
O3vi—Ta—O3viii | 85.9 (4) | Ga2xxi—O1—Lav | 109.5 (5) |
O3vii—Ta—O3viii | 107.1 (6) | La—O1—Lav | 109.5 (5) |
O3—Ta—O3viii | 162.8 (6) | Laxxii—O1—Lav | 109.5 (5) |
O3i—Ta—O3viii | 85.9 (4) | Ga2—O2—Ga3xi | 117.2 (9) |
O3vi—Ta—O3ix | 162.8 (6) | Ga2—O2—Lax | 105.7 (5) |
O3vii—Ta—O3ix | 85.9 (4) | Ga3xi—O2—Lax | 119.5 (5) |
O3—Ta—O3ix | 85.9 (4) | Ga2—O2—La | 91.6 (4) |
O3i—Ta—O3ix | 107.1 (6) | Ga3xi—O2—La | 112.6 (5) |
O3viii—Ta—O3ix | 83.9 (6) | Lax—O2—La | 106.2 (5) |
O3vi—Ta—Ga3x | 97.9 (3) | Ga3x—O3—Ta | 112.5 (4) |
O3vii—Ta—Ga3x | 54.3 (3) | Ga3x—O3—Ga1 | 112.5 (4) |
O3—Ta—Ga3x | 31.7 (3) | Ta—O3—Ga1 | 0.0 |
O3i—Ta—Ga3x | 113.8 (3) | Ga3x—O3—La | 138.9 (5) |
O3viii—Ta—Ga3x | 160.1 (3) | Ta—O3—La | 104.0 (5) |
O3ix—Ta—Ga3x | 87.3 (3) | Ga1—O3—La | 104.0 (5) |
Symmetry codes: (i) x−y, −y, −z; (ii) −y−1, x−y, z; (iii) −x−1, −x+y, −z; (iv) y−1, x, −z; (v) y, x+1, −z; (vi) y, x, −z; (vii) −y, x−y, z; (viii) −x, −x+y, −z; (ix) −x+y, −x, z; (x) −x+y−1, −x−1, z; (xi) −x+y−1, −x−1, z+1; (xii) x+1, y, z+1; (xiii) x+1, y, z; (xiv) y, x+1, −z−1; (xv) y−1, x, −z+1; (xvi) x, y, z+1; (xvii) −x−1, −x+y, −z−1; (xviii) −y−1, x−y, z−1; (xix) x−1, y, z−1; (xx) x−1, y, z; (xxi) y, x+1, −z+1; (xxii) −x+y−1, −x, z. |
Ga5.50La3Nb0.50O14 | V = 286.9 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.084 Å | Dx = 6.197 Mg m−3 |
b = 8.084 Å | Mo Kα radiation, λ = 0.71070 Å |
c = 5.069 Å | µ = 24.16 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.042 |
Graphite monochromator | θmax = 32.0°, θmin = 2.9° |
1608 measured reflections | h = −12→12 |
408 independent reflections | k = −11→11 |
405 reflections with I > 2σ(I) | l = −4→4 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.075P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.031 | (Δ/σ)max < 0.001 |
wR(F2) = 0.080 | Δρmax = 1.26 e Å−3 |
S = 1.00 | Δρmin = −1.04 e Å−3 |
408 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.108 (9) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.01 (7) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 286.9 Å3 |
?, ? | Z = 1 |
a = 8.084 Å | Mo Kα radiation |
b = 8.084 Å | µ = 24.16 mm−1 |
c = 5.069 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1608 measured reflections | 405 reflections with I > 2σ(I) |
408 independent reflections | Rint = 0.042 |
R[F2 > 2σ(F2)] = 0.031 | 0 restraints |
wR(F2) = 0.080 | Δρmax = 1.26 e Å−3 |
S = 1.00 | Δρmin = −1.04 e Å−3 |
408 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.01 (7) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.42868 (8) | 0.0000 | 0.0000 | 0.0238 (3) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0232 (7) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4709 (6) | 0.0220 (6) | |
Ga3 | −0.76526 (18) | 0.0000 | −0.5000 | 0.0253 (5) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0232 (7) | 0.50 |
O1 | −0.3333 | 0.3333 | 0.184 (4) | 0.031 (4) | |
O2 | −0.4574 (10) | −0.3072 (12) | 0.308 (3) | 0.034 (3) | |
O3 | −0.7820 (11) | 0.1458 (9) | 0.241 (3) | 0.035 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0219 (3) | 0.0189 (3) | 0.0297 (8) | 0.00944 (17) | −0.00045 (15) | −0.0009 (3) |
Ga1 | 0.0229 (7) | 0.0229 (7) | 0.024 (3) | 0.0115 (3) | 0.000 | 0.000 |
Ga2 | 0.0218 (5) | 0.0218 (5) | 0.022 (2) | 0.0109 (3) | 0.000 | 0.000 |
Ga3 | 0.0208 (5) | 0.0231 (6) | 0.0327 (18) | 0.0115 (3) | 0.0025 (3) | 0.0050 (5) |
Nb | 0.0229 (7) | 0.0229 (7) | 0.024 (3) | 0.0115 (3) | 0.000 | 0.000 |
O1 | 0.032 (4) | 0.032 (4) | 0.030 (16) | 0.016 (2) | 0.000 | 0.000 |
O2 | 0.019 (3) | 0.046 (4) | 0.036 (10) | 0.016 (3) | −0.007 (3) | −0.024 (5) |
O3 | 0.030 (3) | 0.021 (3) | 0.044 (11) | 0.006 (3) | −0.013 (4) | 0.008 (3) |
La—O3i | 2.393 (8) | O2—O1xv | 3.03 (2) |
La—O3ii | 2.393 (8) | O2—O3ii | 3.379 (17) |
La—O2iii | 2.424 (9) | O2—O1xlix | 3.571 (9) |
La—O2iv | 2.424 (9) | O2—Ga2xlviii | 3.691 (9) |
La—O1v | 2.579 (8) | O2—O2xi | 3.76 (2) |
La—O1 | 2.579 (8) | O2—O3xlix | 3.866 (11) |
La—O2 | 2.843 (11) | O2—Laxviii | 3.969 (13) |
La—O2vi | 2.843 (11) | O2—Ga3v | 4.202 (9) |
La—Ga2 | 3.388 (2) | O2—Ga3vii | 4.197 (8) |
La—Ga2vii | 3.388 (2) | O2—Laxxxii | 4.237 (11) |
La—Ga1 | 3.4654 (7) | O2—O3xv | 4.236 (14) |
La—Nb | 3.4654 (7) | O2—Lav | 4.282 (8) |
Ga1—O3viii | 1.977 (9) | O2—Ga3xxxii | 4.415 (7) |
Ga1—O3ii | 1.977 (9) | O2—Ga3viii | 4.393 (13) |
Ga1—O3ix | 1.977 (9) | O2—O3l | 4.436 (14) |
Ga1—O3vii | 1.977 (9) | O2—O3v | 4.522 (13) |
Ga1—O3x | 1.977 (9) | O2—Ga2xix | 4.533 (13) |
Ga1—O3i | 1.977 (9) | O2—O2xvii | 4.526 (12) |
Ga1—Laxi | 3.4654 (7) | O2—O2xxxi | 4.526 (12) |
Ga1—Laxii | 3.4654 (7) | O2—Laxi | 4.550 (7) |
Ga1—O2xi | 3.618 (9) | O2—O3x | 4.709 (13) |
Ga1—O2xiii | 3.618 (9) | O2—O2xvi | 4.722 (17) |
Ga1—O2xiv | 3.618 (9) | O2—Ga1xxxii | 4.792 (10) |
Ga2—O2viii | 1.798 (9) | O2—Nbxxxii | 4.792 (10) |
Ga2—O2 | 1.798 (9) | O2—O3ix | 4.831 (11) |
Ga2—O2iii | 1.798 (9) | O2—Ga2xxix | 4.887 (8) |
Ga2—O1xv | 1.75 (2) | O2—Ga3li | 4.957 (9) |
Ga2—O1v | 3.32 (2) | O2—Ga3xxvii | 4.953 (7) |
Ga2—Laviii | 3.388 (2) | O2—O2xix | 5.0690 |
Ga2—Lav | 3.388 (2) | O2—O2xxxii | 5.0690 |
Ga2—O3xvi | 3.477 (8) | O2—O3xvi | 5.135 (11) |
Ga2—O3xv | 3.477 (8) | O2—O2ii | 5.141 (16) |
Ga2—O3xvii | 3.478 (8) | O2—O2iv | 5.141 (16) |
Ga2—Laxviii | 3.602 (2) | O2—O3xxix | 5.132 (12) |
Ga3—O3vi | 1.815 (10) | O2—O2lii | 5.236 (15) |
Ga3—O3xix | 1.815 (10) | O2—O2liii | 5.236 (15) |
Ga3—O2xx | 1.865 (9) | O2—Laxv | 5.311 (10) |
Ga3—O2iv | 1.865 (9) | O2—Ga2xi | 5.286 (10) |
Ga3—O3xxi | 2.572 (11) | O2—O2vi | 5.31 (2) |
Ga3—O3xxii | 2.572 (11) | O2—O3iii | 5.323 (11) |
Ga3—Nbxxiii | 3.1662 (9) | O2—Ga1liv | 5.336 (8) |
Ga3—Nbxxiv | 3.1662 (9) | O2—Nbliv | 5.336 (8) |
Ga3—O1xix | 3.550 (10) | O2—O3vi | 5.372 (14) |
Ga3—O1v | 3.550 (10) | O2—O3xl | 5.377 (10) |
Ga3—O3xxv | 3.650 (8) | O2—O3vii | 5.370 (13) |
Ga3—O3xxvi | 3.650 (8) | O2—O3 | 5.480 (11) |
Nb—O3viii | 1.977 (9) | O2—O3xlvii | 5.513 (16) |
Nb—O3ii | 1.977 (9) | O2—O3xviii | 5.508 (18) |
Nb—O3ix | 1.977 (9) | O2—Laxlviii | 5.530 (10) |
Nb—O3vii | 1.977 (9) | O2—O1li | 5.67 (2) |
Nb—O3x | 1.977 (9) | O2—O2xiii | 5.654 (13) |
Nb—O3i | 1.977 (9) | O2—O2xii | 5.654 (13) |
Nb—Ga3viii | 3.1662 (9) | O2—O2lv | 5.774 (6) |
Nb—Ga3xviii | 3.1662 (9) | O2—O2xx | 5.774 (6) |
Nb—Ga3xxvii | 3.1662 (9) | O2—O2xviii | 5.774 (6) |
Nb—Ga3ix | 3.1662 (9) | O2—O2lvi | 5.774 (6) |
Nb—Ga3vii | 3.1662 (9) | O2—O2lvii | 5.776 (15) |
Nb—Ga3xxviii | 3.1662 (9) | O2—O2lviii | 5.776 (15) |
O1—Ga2xxix | 1.75 (2) | O2—Laxlix | 5.929 (8) |
O1—Lavii | 2.579 (8) | O2—O3li | 6.099 (17) |
O1—Laxxx | 2.579 (8) | O2—O3xliv | 6.106 (19) |
O1—O2iv | 2.96 (2) | O2—O2lix | 6.090 (14) |
O1—O2vi | 2.96 (2) | O2—O2lx | 6.090 (14) |
O1—O2vii | 2.96 (2) | O2—O3lv | 6.102 (17) |
O1—O2xvi | 3.03 (2) | O2—O1liv | 6.197 (7) |
O1—O2xxxi | 3.03 (2) | O2—O3liii | 6.315 (12) |
O1—O2xxix | 3.03 (2) | O3—Ga3xxxii | 1.815 (10) |
O1—O3i | 3.168 (8) | O3—Nbxxiv | 1.977 (9) |
O1—O3 | 3.168 (8) | O3—Ga1xxiv | 1.977 (9) |
O1—O3xxx | 3.168 (8) | O3—Laxxx | 2.393 (8) |
O1—Ga2vii | 3.32 (2) | O3—Ga3xxi | 2.572 (11) |
O1—Ga3vii | 3.550 (10) | O3—O3xxi | 2.64 (2) |
O1—Ga3xxxii | 3.550 (10) | O3—O3xl | 2.693 (13) |
O1—Ga3xxxiii | 3.550 (10) | O3—O3xlvi | 2.693 (13) |
O1—O2iii | 3.571 (9) | O3—O2xxx | 2.853 (12) |
O1—O2xii | 3.571 (9) | O3—O3xxxvi | 2.82 (3) |
O1—O2xxxiv | 3.571 (9) | O3—O2iii | 2.844 (10) |
O1—O3xxi | 4.395 (13) | O3—O2xxxi | 2.986 (14) |
O1—O3ii | 4.395 (13) | O3—O3vi | 3.18 (2) |
O1—O3xxxv | 4.395 (13) | O3—O2iv | 3.379 (17) |
O1—Ga3xxviii | 4.699 (16) | O3—O3xvi | 3.33 (2) |
O1—Ga3xxx | 4.699 (16) | O3—Ga2xxix | 3.477 (8) |
O1—Ga1xxiv | 4.760 (4) | O3—Ga3lxi | 3.650 (8) |
O1—Nbxxiv | 4.760 (4) | O3—O2xxxiv | 3.866 (11) |
O1—Ga1xxxiv | 4.760 (4) | O3—O3xxv | 3.908 (18) |
O1—Nbxxxiv | 4.760 (4) | O3—Ga2xxxiv | 4.004 (8) |
O1—O2 | 4.798 (9) | O3—O3lxii | 4.03 (2) |
O1—O2i | 4.798 (9) | O3—Nblxiii | 4.151 (13) |
O1—O2xxx | 4.798 (9) | O3—Ga1lxiii | 4.151 (13) |
O1—Laxxxii | 4.782 (19) | O3—O2xxix | 4.236 (14) |
O1—Laxxix | 4.782 (19) | O3—Lav | 4.240 (8) |
O1—Laxxxiii | 4.782 (19) | O3—Ga3lxiv | 4.358 (11) |
O1—O3xxxvi | 4.812 (18) | O3—O1xxi | 4.395 (13) |
O1—O3xxxvii | 4.812 (18) | O3—Laxxxiii | 4.364 (12) |
O1—O3xvii | 4.812 (18) | O3—O2lxv | 4.436 (14) |
O1—O3vi | 4.913 (15) | O3—O2vii | 4.522 (13) |
O1—O3iv | 4.913 (15) | O3—O2lxvi | 4.709 (13) |
O1—O3vii | 4.913 (15) | O3—Laxxi | 4.742 (8) |
O1—Ga2xxxiv | 4.888 (6) | O3—Ga2vii | 4.793 (12) |
O1—Ga2xxxviii | 4.888 (6) | O3—O1xxxvi | 4.812 (18) |
O1—O1xxi | 5.028 (16) | O3—O2xxiv | 4.831 (11) |
O1—O1v | 5.028 (16) | O3—O1v | 4.913 (15) |
O1—O1vii | 5.028 (16) | O3—Laxxiv | 4.903 (8) |
O1—O1xix | 5.0690 | O3—Ga3xxxiii | 4.921 (7) |
O1—O1xxxii | 5.0690 | O3—Ga3xl | 5.069 (10) |
O1—Ga3xviii | 5.286 (7) | O3—O3xxxii | 5.0690 |
O1—Ga3xxi | 5.286 (7) | O3—O3xix | 5.0690 |
O1—Ga3xxxix | 5.286 (7) | O3—O2xvi | 5.135 (11) |
O1—O3xvi | 5.289 (14) | O3—O2xv | 5.132 (12) |
O1—O3xxxi | 5.289 (14) | O3—Laxxxii | 5.266 (10) |
O1—O3xxix | 5.289 (14) | O3—O2viii | 5.323 (11) |
O1—O3ix | 5.385 (9) | O3—O1xv | 5.289 (14) |
O1—O3xl | 5.385 (9) | O3—O2vi | 5.372 (14) |
O1—O3xli | 5.385 (9) | O3—O2xlvi | 5.377 (10) |
O1—O2xx | 5.67 (2) | O3—O2v | 5.370 (13) |
O1—O2xlii | 5.67 (2) | O3—O1xxiv | 5.385 (9) |
O1—O2xliii | 5.67 (2) | O3—Ga2xliii | 5.468 (10) |
O1—O1xxxvi | 5.66 (2) | O3—O3i | 5.465 (14) |
O1—O1xv | 5.66 (2) | O3—O3xxx | 5.466 (14) |
O1—O1xxix | 5.66 (2) | O3—O2xlv | 5.513 (16) |
O1—O3xliv | 5.73 (2) | O3—O2xx | 5.508 (18) |
O1—O3xix | 5.73 (2) | O3—Ga2xxxvi | 5.572 (10) |
O1—O3xlv | 5.73 (2) | O3—Lavii | 5.616 (8) |
O1—O3viii | 5.815 (7) | O3—Laxv | 5.595 (9) |
O1—O3xlvi | 5.815 (7) | O3—O1xxxii | 5.73 (2) |
O1—O3xxxviii | 5.815 (7) | O3—O3xxii | 5.740 (6) |
O1—Lav | 5.888 (4) | O3—O3lxi | 5.740 (6) |
O1—Laxii | 5.888 (4) | O3—O3xxvi | 5.740 (6) |
O1—Laxxxiv | 5.888 (4) | O3—O3lxvii | 5.740 (6) |
O1—O2viii | 6.197 (7) | O3—O1liv | 5.815 (7) |
O1—O2xxxviii | 6.197 (7) | O3—Laxxxvi | 5.984 (12) |
O1—O2xlvi | 6.197 (7) | O3—O2xliii | 6.099 (17) |
O1—O3xlvii | 6.22 (2) | O3—Laxxxiv | 6.132 (7) |
O2—Ga3xviii | 1.865 (9) | O3—O2xxxiii | 6.106 (19) |
O2—Laviii | 2.424 (9) | O3—Lalxiii | 6.113 (11) |
O2—O2viii | 2.765 (12) | O3—O3iv | 6.156 (15) |
O2—O2iii | 2.765 (12) | O3—O3ii | 6.156 (15) |
O2—O3i | 2.853 (12) | O3—O2lvi | 6.102 (17) |
O2—O3viii | 2.844 (10) | O3—O1xix | 6.22 (2) |
O2—O2xlviii | 2.87 (2) | O3—Laxl | 6.231 (7) |
O2—O1v | 2.96 (2) | O3—O3xxxi | 6.232 (13) |
O2—O3xvii | 2.986 (14) |
Symmetry codes: (i) −y, x−y+1, z; (ii) −x−1, −x+y−1, −z; (iii) −y−1, x−y, z; (iv) −x−1, −x+y, −z; (v) y−1, x, −z; (vi) x−y, −y, −z; (vii) y, x+1, −z; (viii) −x+y−1, −x−1, z; (ix) x+1, y, z; (x) x−y+1, −y, −z; (xi) y, x, −z; (xii) −x+y, −x, z; (xiii) −y, x−y, z; (xiv) −x, −x+y, −z; (xv) y−1, x, −z+1; (xvi) x−y, −y, −z+1; (xvii) −x−1, −x+y−1, −z+1; (xviii) −x+y−1, −x−1, z+1; (xix) x, y, z−1; (xx) −y−1, x−y, z−1; (xxi) y−1, x+1, −z; (xxii) −x+y−2, −x−1, z−1; (xxiii) x−1, y, z−1; (xxiv) x−1, y, z; (xxv) −x−2, −x+y−1, −z; (xxvi) −y−1, x−y+1, z−1; (xxvii) x+1, y, z+1; (xxviii) y, x+1, −z−1; (xxix) y, x+1, −z+1; (xxx) −x+y−1, −x, z; (xxxi) −x−1, −x+y, −z+1; (xxxii) x, y, z+1; (xxxiii) −x+y−1, −x, z+1; (xxxiv) x, y+1, z; (xxxv) x−y+1, −y+1, −z; (xxxvi) y−1, x+1, −z+1; (xxxvii) x−y+1, −y+1, −z+1; (xxxviii) x+1, y+1, z; (xxxix) x+1, y+1, z+1; (xl) −x+y−2, −x−1, z; (xli) −y, x−y+2, z; (xlii) −x+y, −x, z−1; (xliii) x, y+1, z−1; (xliv) −y, x−y+1, z−1; (xlv) −x+y−1, −x, z−1; (xlvi) −y−1, x−y+1, z; (xlvii) −y, x−y+1, z+1; (xlviii) y, x, −z+1; (xlix) x, y−1, z; (l) x−y+1, −y, −z+1; (li) x, y−1, z+1; (lii) x−y−1, −y−1, −z+1; (liii) x−y, −y−1, −z+1; (liv) x−1, y−1, z; (lv) −x+y−1, −x−1, z−1; (lvi) −y−1, x−y, z+1; (lvii) x−y−1, −y−1, −z; (lviii) x−y, −y−1, −z; (lix) −y−1, x−y−1, z; (lx) −x+y, −x−1, z; (lxi) −x+y−2, −x−1, z+1; (lxii) −x−2, −x+y−1, −z+1; (lxiii) x−1, y, z+1; (lxiv) y−1, x+1, −z−1; (lxv) x−y−1, −y, −z+1; (lxvi) x−y−1, −y, −z; (lxvii) −y−1, x−y+1, z+1. |
Ga5.50La3Nb0.50O14 | V = 285.8 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.072 Å | Dx = 6.220 Mg m−3 |
b = 8.072 Å | ? radiation, λ = 0.55885 Å |
c = 5.065 Å | µ = 14.12 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 24.6°, θmin = 4.0° |
334 measured reflections | h = −11→11 |
334 independent reflections | k = −12→12 |
334 reflections with I > 2σ(I) | l = −3→3 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.032 | (Δ/σ)max < 0.001 |
wR(F2) = 0.100 | Δρmax = 1.25 e Å−3 |
S = 0.95 | Δρmin = −1.04 e Å−3 |
334 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
28 parameters | Extinction coefficient: 0.171 (18) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.08 (7) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 285.8 Å3 |
?, ? | Z = 1 |
a = 8.072 Å | ? radiation, λ = 0.55885 Å |
b = 8.072 Å | µ = 14.12 mm−1 |
c = 5.065 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
334 measured reflections | 334 reflections with I > 2σ(I) |
334 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.032 | 0 restraints |
wR(F2) = 0.100 | Δρmax = 1.25 e Å−3 |
S = 0.95 | Δρmin = −1.04 e Å−3 |
334 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
28 parameters | Absolute structure parameter: 0.08 (7) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | 0.42921 (9) | 0.42921 (9) | 0.0000 | 0.0097 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0110 (12) | 0.50 |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0110 (12) | 0.50 |
Ga2 | 0.6667 | 0.3333 | −0.4715 (8) | 0.0096 (12) | |
Ga3 | 0.23391 (17) | 0.0000 | −0.5000 | 0.0112 (8) | |
O1 | 0.6667 | 0.3333 | 0.199 (6) | 0.015 (3)* | |
O2 | 0.1455 (14) | 0.4509 (15) | 0.313 (4) | 0.028 (2)* | |
O3 | 0.2210 (9) | 0.1443 (11) | 0.231 (3) | 0.0163 (16)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0100 (4) | 0.0100 (4) | 0.0109 (14) | 0.0063 (2) | −0.00062 (13) | 0.00062 (13) |
Ga1 | 0.0098 (7) | 0.0098 (7) | 0.014 (4) | 0.0049 (3) | 0.000 | 0.000 |
Nb | 0.0098 (7) | 0.0098 (7) | 0.014 (4) | 0.0049 (3) | 0.000 | 0.000 |
Ga2 | 0.0090 (6) | 0.0090 (6) | 0.011 (4) | 0.0045 (3) | 0.000 | 0.000 |
Ga3 | 0.0086 (5) | 0.0106 (7) | 0.015 (3) | 0.0053 (3) | 0.0032 (3) | 0.0063 (7) |
La1—O3 | 2.370 (11) | Nb—Ga3vi | 3.1589 (8) |
La1—O3i | 2.370 (11) | Nb—Ga3viii | 3.1589 (8) |
La1—O2ii | 2.441 (16) | Nb—Ga3i | 3.1589 (8) |
La1—O2iii | 2.441 (16) | Nb—Ga3ix | 3.1589 (8) |
La1—O1 | 2.602 (11) | Nb—Ga3x | 3.1589 (8) |
La1—O1i | 2.602 (11) | Ga2—O1xi | 1.67 (3) |
La1—O2i | 2.860 (14) | Ga2—O2xii | 1.827 (14) |
La1—O2 | 2.860 (14) | Ga2—O2i | 1.827 (14) |
La1—Ga2i | 3.385 (3) | Ga2—O2iii | 1.827 (14) |
La1—Ga2 | 3.385 (3) | Ga2—La1xiii | 3.385 (3) |
La1—Nb | 3.4646 (7) | Ga2—La1xiv | 3.385 (3) |
La1—Ga1 | 3.4646 (7) | Ga2—La1xv | 3.595 (3) |
Ga1—O3iv | 1.957 (11) | Ga2—La1xvi | 3.595 (3) |
Ga1—O3v | 1.957 (11) | Ga2—La1xi | 3.595 (3) |
Ga1—O3i | 1.957 (11) | Ga3—O2i | 1.814 (14) |
Ga1—O3vi | 1.957 (11) | Ga3—O2xvii | 1.814 (14) |
Ga1—O3vii | 1.957 (11) | Ga3—O3xi | 1.830 (14) |
Ga1—O3 | 1.957 (11) | Ga3—O3v | 1.830 (14) |
Ga1—La1vii | 3.4646 (7) | Ga3—Nbxi | 3.1589 (8) |
Ga1—La1vi | 3.4646 (7) | O1—Ga2viii | 1.67 (3) |
Nb—O3iv | 1.957 (11) | O1—La1xiv | 2.602 (11) |
Nb—O3v | 1.957 (11) | O1—La1xiii | 2.602 (11) |
Nb—O3i | 1.957 (11) | O2—Ga3i | 1.814 (14) |
Nb—O3vi | 1.957 (11) | O2—Ga2i | 1.827 (14) |
Nb—O3vii | 1.957 (11) | O2—La1xviii | 2.441 (16) |
Nb—O3 | 1.957 (11) | O3—Ga3viii | 1.830 (14) |
Nb—Ga3 | 3.1589 (8) | ||
O3—La1—O3i | 65.7 (6) | O3iv—Nb—Ga3vi | 32.2 (3) |
O3—La1—O2ii | 108.0 (5) | O3v—Nb—Ga3vi | 55.8 (3) |
O3i—La1—O2ii | 139.5 (4) | O3i—Nb—Ga3vi | 88.4 (4) |
O3—La1—O2iii | 139.5 (4) | O3vi—Nb—Ga3vi | 96.4 (4) |
O3i—La1—O2iii | 108.0 (5) | O3vii—Nb—Ga3vi | 113.3 (4) |
O2ii—La1—O2iii | 100.9 (7) | O3—Nb—Ga3vi | 158.3 (4) |
O3—La1—O1 | 77.9 (3) | Ga3—Nb—Ga3vi | 62.35 (3) |
O3i—La1—O1 | 125.3 (3) | O3iv—Nb—Ga3viii | 158.3 (4) |
O2ii—La1—O1 | 89.0 (5) | O3v—Nb—Ga3viii | 96.4 (4) |
O2iii—La1—O1 | 74.8 (6) | O3i—Nb—Ga3viii | 113.3 (4) |
O3—La1—O1i | 125.3 (3) | O3vi—Nb—Ga3viii | 55.8 (3) |
O3i—La1—O1i | 77.9 (3) | O3vii—Nb—Ga3viii | 88.4 (4) |
O2ii—La1—O1i | 74.8 (6) | O3—Nb—Ga3viii | 32.2 (3) |
O2iii—La1—O1i | 89.0 (5) | Ga3—Nb—Ga3viii | 106.59 (4) |
O1—La1—O1i | 154.63 (11) | Ga3vi—Nb—Ga3viii | 145.222 (17) |
O3—La1—O2i | 78.1 (4) | O3iv—Nb—Ga3i | 113.3 (4) |
O3i—La1—O2i | 65.5 (4) | O3v—Nb—Ga3i | 158.3 (4) |
O2ii—La1—O2i | 154.9 (2) | O3i—Nb—Ga3i | 96.4 (4) |
O2iii—La1—O2i | 64.3 (5) | O3vi—Nb—Ga3i | 88.4 (4) |
O1—La1—O2i | 68.1 (6) | O3vii—Nb—Ga3i | 32.2 (3) |
O1i—La1—O2i | 122.4 (7) | O3—Nb—Ga3i | 55.8 (3) |
O3—La1—O2 | 65.5 (4) | Ga3—Nb—Ga3i | 145.222 (17) |
O3i—La1—O2 | 78.1 (4) | Ga3vi—Nb—Ga3i | 145.222 (17) |
O2ii—La1—O2 | 64.3 (5) | Ga3viii—Nb—Ga3i | 62.35 (3) |
O2iii—La1—O2 | 154.9 (2) | O3iv—Nb—Ga3ix | 55.8 (3) |
O1—La1—O2 | 122.4 (7) | O3v—Nb—Ga3ix | 88.4 (4) |
O1i—La1—O2 | 68.1 (6) | O3i—Nb—Ga3ix | 32.2 (3) |
O2i—La1—O2 | 136.6 (4) | O3vi—Nb—Ga3ix | 158.3 (4) |
O3—La1—Ga2i | 87.1 (3) | O3vii—Nb—Ga3ix | 96.4 (4) |
O3i—La1—Ga2i | 109.5 (3) | O3—Nb—Ga3ix | 113.3 (4) |
O2ii—La1—Ga2i | 31.6 (3) | Ga3—Nb—Ga3ix | 62.35 (3) |
O2iii—La1—Ga2i | 129.6 (3) | Ga3vi—Nb—Ga3ix | 62.35 (3) |
O1—La1—Ga2i | 107.8 (5) | Ga3viii—Nb—Ga3ix | 145.222 (17) |
O1i—La1—Ga2i | 67.6 (6) | Ga3i—Nb—Ga3ix | 106.59 (4) |
O2i—La1—Ga2i | 165.1 (3) | O3iv—Nb—Ga3x | 96.4 (4) |
O2—La1—Ga2i | 32.7 (3) | O3v—Nb—Ga3x | 113.3 (4) |
O3—La1—Ga2 | 109.5 (3) | O3i—Nb—Ga3x | 158.3 (4) |
O3i—La1—Ga2 | 87.1 (3) | O3vi—Nb—Ga3x | 32.2 (3) |
O2ii—La1—Ga2 | 129.6 (3) | O3vii—Nb—Ga3x | 55.8 (3) |
O2iii—La1—Ga2 | 31.6 (3) | O3—Nb—Ga3x | 88.4 (4) |
O1—La1—Ga2 | 67.6 (6) | Ga3—Nb—Ga3x | 145.222 (17) |
O1i—La1—Ga2 | 107.8 (5) | Ga3vi—Nb—Ga3x | 106.59 (4) |
O2i—La1—Ga2 | 32.7 (3) | Ga3viii—Nb—Ga3x | 62.35 (3) |
O2—La1—Ga2 | 165.1 (3) | Ga3i—Nb—Ga3x | 62.35 (3) |
Ga2i—La1—Ga2 | 160.56 (3) | Ga3ix—Nb—Ga3x | 145.222 (17) |
O3—La1—Nb | 32.9 (3) | O1xi—Ga2—O2xii | 116.1 (6) |
O3i—La1—Nb | 32.9 (3) | O1xi—Ga2—O2i | 116.1 (6) |
O2ii—La1—Nb | 129.6 (3) | O2xii—Ga2—O2i | 102.1 (8) |
O2iii—La1—Nb | 129.6 (3) | O1xi—Ga2—O2iii | 116.1 (6) |
O1—La1—Nb | 102.68 (5) | O2xii—Ga2—O2iii | 102.1 (8) |
O1i—La1—Nb | 102.68 (6) | O2i—Ga2—O2iii | 102.1 (8) |
O2i—La1—Nb | 68.3 (2) | O1xi—Ga2—La1xiii | 134.87 (5) |
O2—La1—Nb | 68.3 (2) | O2xii—Ga2—La1xiii | 44.4 (5) |
Ga2i—La1—Nb | 99.718 (15) | O2i—Ga2—La1xiii | 108.5 (7) |
Ga2—La1—Nb | 99.718 (15) | O2iii—Ga2—La1xiii | 57.7 (4) |
O3—La1—Ga1 | 32.9 (3) | O1xi—Ga2—La1xiv | 134.87 (5) |
O3i—La1—Ga1 | 32.9 (3) | O2xii—Ga2—La1xiv | 57.7 (4) |
O2ii—La1—Ga1 | 129.6 (3) | O2i—Ga2—La1xiv | 44.4 (5) |
O2iii—La1—Ga1 | 129.6 (3) | O2iii—Ga2—La1xiv | 108.5 (7) |
O1—La1—Ga1 | 102.68 (5) | La1xiii—Ga2—La1xiv | 75.73 (7) |
O1i—La1—Ga1 | 102.68 (6) | O1xi—Ga2—La1 | 134.87 (5) |
O2i—La1—Ga1 | 68.3 (2) | O2xii—Ga2—La1 | 108.5 (7) |
O2—La1—Ga1 | 68.3 (2) | O2i—Ga2—La1 | 57.7 (4) |
Ga2i—La1—Ga1 | 99.718 (15) | O2iii—Ga2—La1 | 44.4 (5) |
Ga2—La1—Ga1 | 99.718 (15) | La1xiii—Ga2—La1 | 75.73 (7) |
Nb—La1—Ga1 | 0.0 | La1xiv—Ga2—La1 | 75.73 (7) |
O3iv—Ga1—O3v | 88.0 (6) | O1xi—Ga2—La1xv | 41.87 (4) |
O3iv—Ga1—O3i | 88.0 (6) | O2xii—Ga2—La1xv | 96.7 (6) |
O3v—Ga1—O3i | 88.0 (6) | O2i—Ga2—La1xv | 87.0 (5) |
O3iv—Ga1—O3vi | 104.2 (6) | O2iii—Ga2—La1xv | 156.8 (6) |
O3v—Ga1—O3vi | 82.2 (8) | La1xiii—Ga2—La1xv | 139.628 (8) |
O3i—Ga1—O3vi | 164.0 (5) | La1xiv—Ga2—La1xv | 92.998 (7) |
O3iv—Ga1—O3vii | 82.2 (8) | La1—Ga2—La1xv | 139.628 (8) |
O3v—Ga1—O3vii | 164.0 (5) | O1xi—Ga2—La1xvi | 41.87 (4) |
O3i—Ga1—O3vii | 104.2 (6) | O2xii—Ga2—La1xvi | 87.0 (5) |
O3vi—Ga1—O3vii | 88.0 (6) | O2i—Ga2—La1xvi | 156.8 (6) |
O3iv—Ga1—O3 | 164.0 (5) | O2iii—Ga2—La1xvi | 96.7 (6) |
O3v—Ga1—O3 | 104.2 (6) | La1xiii—Ga2—La1xvi | 92.998 (7) |
O3i—Ga1—O3 | 82.2 (8) | La1xiv—Ga2—La1xvi | 139.628 (8) |
O3vi—Ga1—O3 | 88.0 (6) | La1—Ga2—La1xvi | 139.628 (8) |
O3vii—Ga1—O3 | 88.0 (6) | La1xv—Ga2—La1xvi | 70.62 (6) |
O3iv—Ga1—La1vii | 41.1 (4) | O1xi—Ga2—La1xi | 41.87 (4) |
O3v—Ga1—La1vii | 127.9 (3) | O2xii—Ga2—La1xi | 156.8 (6) |
O3i—Ga1—La1vii | 98.0 (2) | O2i—Ga2—La1xi | 96.7 (6) |
O3vi—Ga1—La1vii | 98.0 (2) | O2iii—Ga2—La1xi | 87.0 (5) |
O3vii—Ga1—La1vii | 41.1 (4) | La1xiii—Ga2—La1xi | 139.628 (8) |
O3—Ga1—La1vii | 127.9 (3) | La1xiv—Ga2—La1xi | 139.628 (8) |
O3iv—Ga1—La1vi | 98.0 (2) | La1—Ga2—La1xi | 92.998 (7) |
O3v—Ga1—La1vi | 41.1 (4) | La1xv—Ga2—La1xi | 70.62 (6) |
O3i—Ga1—La1vi | 127.9 (3) | La1xvi—Ga2—La1xi | 70.62 (6) |
O3vi—Ga1—La1vi | 41.1 (4) | O2i—Ga3—O2xvii | 100.2 (8) |
O3vii—Ga1—La1vi | 127.9 (3) | O2i—Ga3—O3xi | 108.8 (6) |
O3—Ga1—La1vi | 98.0 (2) | O2xvii—Ga3—O3xi | 99.2 (7) |
La1vii—Ga1—La1vi | 120.0 | O2i—Ga3—O3v | 99.2 (7) |
O3iv—Ga1—La1 | 127.9 (3) | O2xvii—Ga3—O3v | 108.8 (6) |
O3v—Ga1—La1 | 98.0 (2) | O3xi—Ga3—O3v | 135.9 (5) |
O3i—Ga1—La1 | 41.1 (4) | O2i—Ga3—Nbxi | 143.4 (5) |
O3vi—Ga1—La1 | 127.9 (3) | O2xvii—Ga3—Nbxi | 87.9 (5) |
O3vii—Ga1—La1 | 98.0 (2) | O3xi—Ga3—Nbxi | 34.7 (3) |
O3—Ga1—La1 | 41.1 (4) | O3v—Ga3—Nbxi | 111.9 (4) |
La1vii—Ga1—La1 | 120.0 | O2i—Ga3—Nb | 87.9 (5) |
La1vi—Ga1—La1 | 120.0 | O2xvii—Ga3—Nb | 143.4 (5) |
O3iv—Nb—O3v | 88.0 (6) | O3xi—Ga3—Nb | 111.9 (4) |
O3iv—Nb—O3i | 88.0 (6) | O3v—Ga3—Nb | 34.7 (3) |
O3v—Nb—O3i | 88.0 (6) | Nbxi—Ga3—Nb | 106.59 (4) |
O3iv—Nb—O3vi | 104.2 (6) | Ga2viii—O1—La1xiv | 112.8 (6) |
O3v—Nb—O3vi | 82.2 (8) | Ga2viii—O1—La1xiii | 112.8 (6) |
O3i—Nb—O3vi | 164.0 (5) | La1xiv—O1—La1xiii | 106.0 (6) |
O3iv—Nb—O3vii | 82.2 (8) | Ga2viii—O1—La1 | 112.8 (6) |
O3v—Nb—O3vii | 164.0 (5) | La1xiv—O1—La1 | 106.0 (6) |
O3i—Nb—O3vii | 104.2 (6) | La1xiii—O1—La1 | 106.0 (6) |
O3vi—Nb—O3vii | 88.0 (6) | Ga3i—O2—Ga2i | 121.2 (12) |
O3iv—Nb—O3 | 164.0 (5) | Ga3i—O2—La1xviii | 121.0 (5) |
O3v—Nb—O3 | 104.2 (6) | Ga2i—O2—La1xviii | 104.0 (5) |
O3i—Nb—O3 | 82.2 (8) | Ga3i—O2—La1 | 112.5 (5) |
O3vi—Nb—O3 | 88.0 (6) | Ga2i—O2—La1 | 89.7 (4) |
O3vii—Nb—O3 | 88.0 (6) | La1xviii—O2—La1 | 102.9 (7) |
O3iv—Nb—Ga3 | 88.4 (4) | Ga3viii—O3—Nb | 113.0 (4) |
O3v—Nb—Ga3 | 32.2 (3) | Ga3viii—O3—Ga1 | 113.0 (4) |
O3i—Nb—Ga3 | 55.8 (3) | Nb—O3—Ga1 | 0.0 |
O3vi—Nb—Ga3 | 113.3 (4) | Ga3viii—O3—La1 | 138.3 (4) |
O3vii—Nb—Ga3 | 158.3 (4) | Nb—O3—La1 | 106.0 (7) |
O3—Nb—Ga3 | 96.4 (4) | Ga1—O3—La1 | 106.0 (7) |
Symmetry codes: (i) y, x, −z; (ii) −y+1, x−y+1, z; (iii) x−y+1, −y+1, −z; (iv) −x, −x+y, −z; (v) x−y, −y, −z; (vi) −x+y, −x, z; (vii) −y, x−y, z; (viii) x, y, z+1; (ix) y, x, −z−1; (x) −x+y, −x, z+1; (xi) x, y, z−1; (xii) −x+1, −x+y, −z; (xiii) −x+y+1, −x+1, z; (xiv) −y+1, x−y, z; (xv) −y+1, x−y, z−1; (xvi) −x+y+1, −x+1, z−1; (xvii) −x+y, −x, z−1; (xviii) −x+y, −x+1, z. |
Ga5.54La3O14Ta0.46 | V = 284.7 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.060 Å | Dx = 6.476 Mg m−3 |
b = 8.060 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.060 Å | µ = 14.97 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 22.8°, θmin = 3.2° |
449 measured reflections | h = −9→9 |
449 independent reflections | k = −11→11 |
449 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.047 | (Δ/σ)max = 1.955 |
wR(F2) = 0.139 | Δρmax = 2.00 e Å−3 |
S = 1.24 | Δρmin = −3.74 e Å−3 |
449 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.019 (8) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.06 (10) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 284.7 Å3 |
?, ? | Z = 1 |
a = 8.060 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 8.060 Å | µ = 14.97 mm−1 |
c = 5.060 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
449 measured reflections | 449 reflections with I > 2σ(I) |
449 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.047 | (Δ/σ)max = 1.955 |
wR(F2) = 0.139 | Δρmax = 2.00 e Å−3 |
S = 1.24 | Δρmin = −3.74 e Å−3 |
449 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.06 (10) |
0 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43055 (13) | 0.0000 | 0.0000 | 0.0083 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0089 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0089 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4742 (6) | 0.0080 (6) | |
Ga3 | 0.0000 | 0.2344 (3) | 0.5000 | 0.0109 (6) | |
O1 | −0.3333 | 0.3333 | 0.172 (4) | 0.014 (3) | |
O2 | −0.1459 (18) | 0.0724 (19) | 0.242 (3) | 0.022 (3) | |
O3 | −0.696 (3) | −0.150 (2) | 0.303 (4) | 0.031 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0109 (5) | 0.0075 (6) | 0.0055 (7) | 0.0037 (3) | −0.00085 (18) | −0.0017 (4) |
Ga1 | 0.0103 (7) | 0.0103 (7) | 0.0061 (10) | 0.0051 (3) | 0.000 | 0.000 |
Ta | 0.0103 (7) | 0.0103 (7) | 0.0061 (10) | 0.0051 (3) | 0.000 | 0.000 |
Ga2 | 0.0089 (8) | 0.0089 (8) | 0.0063 (13) | 0.0045 (4) | 0.000 | 0.000 |
Ga3 | 0.0120 (11) | 0.0082 (7) | 0.0138 (12) | 0.0060 (5) | −0.0058 (8) | −0.0029 (4) |
O1 | 0.021 (6) | 0.021 (6) | 0.000 (7) | 0.010 (3) | 0.000 | 0.000 |
O2 | 0.020 (5) | 0.032 (8) | 0.017 (5) | 0.017 (6) | −0.016 (5) | −0.018 (6) |
O3 | 0.042 (8) | 0.027 (7) | 0.035 (9) | 0.024 (7) | 0.027 (7) | 0.018 (6) |
La—O3i | 2.407 (16) | Ta—Ga3ix | 3.1578 (14) |
La—O3 | 2.407 (16) | Ta—Ga3 | 3.1578 (14) |
La—O2i | 2.401 (11) | Ta—Ga3vi | 3.1578 (14) |
La—O2 | 2.401 (11) | Ta—Ga3x | 3.1578 (14) |
La—O1ii | 2.547 (7) | Ta—Ga3xi | 3.1578 (14) |
La—O1 | 2.547 (7) | Ta—Ga3v | 3.1578 (14) |
La—O3iii | 2.82 (2) | Ga2—O1xii | 1.79 (2) |
La—O3iv | 2.82 (2) | Ga2—O3xiii | 1.826 (16) |
La—Ga2 | 3.389 (2) | Ga2—O3 | 1.826 (16) |
La—Ga2iv | 3.389 (2) | Ga2—O3iii | 1.826 (16) |
La—Ga1 | 3.4702 (11) | Ga2—Laii | 3.389 (2) |
La—Ta | 3.4702 (11) | Ga2—Laiii | 3.389 (2) |
Ga1—O2v | 1.976 (13) | Ga2—Laxii | 3.579 (2) |
Ga1—O2 | 1.976 (13) | Ga2—Laxiv | 3.579 (2) |
Ga1—O2i | 1.976 (13) | Ga2—Laxv | 3.579 (2) |
Ga1—O2vi | 1.976 (13) | Ga3—O2xvi | 1.805 (12) |
Ga1—O2vii | 1.976 (13) | Ga3—O2 | 1.806 (12) |
Ga1—O2viii | 1.976 (13) | Ga3—O3xvii | 1.858 (17) |
Ga1—Lav | 3.4702 (11) | Ga3—O3xviii | 1.858 (17) |
Ga1—Lavii | 3.4702 (11) | Ga3—Taxv | 3.1578 (14) |
Ta—O2v | 1.976 (13) | O1—Ga2xvii | 1.79 (2) |
Ta—O2 | 1.976 (13) | O1—Laxix | 2.547 (7) |
Ta—O2i | 1.976 (13) | O1—Laiv | 2.547 (7) |
Ta—O2vi | 1.976 (13) | O3—Ga3xii | 1.858 (17) |
Ta—O2vii | 1.976 (13) | O3—Laii | 2.82 (2) |
Ta—O2viii | 1.976 (13) | ||
O3i—La—O3 | 100.9 (9) | O2v—Ta—Ga3 | 160.1 (4) |
O3i—La—O2i | 107.3 (5) | O2—Ta—Ga3 | 31.7 (3) |
O3—La—O2i | 139.8 (5) | O2i—Ta—Ga3 | 114.0 (3) |
O3i—La—O2 | 139.8 (5) | O2vi—Ta—Ga3 | 87.0 (4) |
O3—La—O2 | 107.3 (5) | O2vii—Ta—Ga3 | 54.2 (4) |
O2i—La—O2 | 66.9 (6) | O2viii—Ta—Ga3 | 98.1 (4) |
O3i—La—O1ii | 92.2 (5) | Ga3ix—Ta—Ga3 | 145.18 (3) |
O3—La—O1ii | 71.4 (6) | O2v—Ta—Ga3vi | 114.0 (3) |
O2i—La—O1ii | 79.4 (4) | O2—Ta—Ga3vi | 54.2 (4) |
O2—La—O1ii | 123.4 (4) | O2i—Ta—Ga3vi | 98.1 (4) |
O3i—La—O1 | 71.4 (6) | O2vi—Ta—Ga3vi | 31.7 (3) |
O3—La—O1 | 92.2 (5) | O2vii—Ta—Ga3vi | 87.0 (4) |
O2i—La—O1 | 123.4 (4) | O2viii—Ta—Ga3vi | 160.1 (4) |
O2—La—O1 | 79.4 (4) | Ga3ix—Ta—Ga3vi | 106.49 (7) |
O1ii—La—O1 | 154.61 (9) | Ga3—Ta—Ga3vi | 62.43 (6) |
O3i—La—O3iii | 155.3 (2) | O2v—Ta—Ga3x | 87.0 (4) |
O3—La—O3iii | 63.9 (7) | O2—Ta—Ga3x | 98.1 (4) |
O2i—La—O3iii | 79.2 (5) | O2i—Ta—Ga3x | 54.2 (4) |
O2—La—O3iii | 64.8 (5) | O2vi—Ta—Ga3x | 160.1 (4) |
O1ii—La—O3iii | 65.1 (5) | O2vii—Ta—Ga3x | 114.0 (3) |
O1—La—O3iii | 125.7 (5) | O2viii—Ta—Ga3x | 31.7 (3) |
O3i—La—O3iv | 63.9 (7) | Ga3ix—Ta—Ga3x | 62.43 (6) |
O3—La—O3iv | 155.3 (2) | Ga3—Ta—Ga3x | 106.49 (7) |
O2i—La—O3iv | 64.8 (5) | Ga3vi—Ta—Ga3x | 145.18 (3) |
O2—La—O3iv | 79.2 (5) | O2v—Ta—Ga3xi | 98.1 (4) |
O1ii—La—O3iv | 125.7 (5) | O2—Ta—Ga3xi | 87.0 (4) |
O1—La—O3iv | 65.1 (5) | O2i—Ta—Ga3xi | 160.1 (4) |
O3iii—La—O3iv | 136.9 (6) | O2vi—Ta—Ga3xi | 54.2 (4) |
O3i—La—Ga2 | 130.1 (4) | O2vii—Ta—Ga3xi | 31.7 (3) |
O3—La—Ga2 | 31.3 (4) | O2viii—Ta—Ga3xi | 114.0 (3) |
O2i—La—Ga2 | 110.7 (4) | Ga3ix—Ta—Ga3xi | 145.18 (3) |
O2—La—Ga2 | 85.5 (4) | Ga3—Ta—Ga3xi | 62.43 (6) |
O1ii—La—Ga2 | 65.1 (4) | Ga3vi—Ta—Ga3xi | 62.43 (6) |
O1—La—Ga2 | 110.4 (4) | Ga3x—Ta—Ga3xi | 145.18 (3) |
O3iii—La—Ga2 | 32.6 (3) | O2v—Ta—Ga3v | 31.7 (3) |
O3iv—La—Ga2 | 164.5 (3) | O2—Ta—Ga3v | 160.1 (4) |
O3i—La—Ga2iv | 31.3 (4) | O2i—Ta—Ga3v | 87.0 (4) |
O3—La—Ga2iv | 130.1 (4) | O2vi—Ta—Ga3v | 114.0 (3) |
O2i—La—Ga2iv | 85.5 (4) | O2vii—Ta—Ga3v | 98.1 (4) |
O2—La—Ga2iv | 110.7 (4) | O2viii—Ta—Ga3v | 54.2 (4) |
O1ii—La—Ga2iv | 110.4 (4) | Ga3ix—Ta—Ga3v | 62.43 (6) |
O1—La—Ga2iv | 65.1 (4) | Ga3—Ta—Ga3v | 145.18 (3) |
O3iii—La—Ga2iv | 164.5 (3) | Ga3vi—Ta—Ga3v | 145.18 (3) |
O3iv—La—Ga2iv | 32.6 (3) | Ga3x—Ta—Ga3v | 62.43 (6) |
Ga2—La—Ga2iv | 160.98 (4) | Ga3xi—Ta—Ga3v | 106.49 (7) |
O3i—La—Ga1 | 129.5 (4) | O1xii—Ga2—O3xiii | 118.3 (6) |
O3—La—Ga1 | 129.5 (4) | O1xii—Ga2—O3 | 118.3 (6) |
O2i—La—Ga1 | 33.5 (3) | O3xiii—Ga2—O3 | 99.4 (8) |
O2—La—Ga1 | 33.5 (3) | O1xii—Ga2—O3iii | 118.3 (6) |
O1ii—La—Ga1 | 102.70 (4) | O3xiii—Ga2—O3iii | 99.4 (8) |
O1—La—Ga1 | 102.70 (4) | O3—Ga2—O3iii | 99.4 (8) |
O3iii—La—Ga1 | 68.4 (3) | O1xii—Ga2—Laii | 135.08 (4) |
O3iv—La—Ga1 | 68.4 (3) | O3xiii—Ga2—Laii | 43.2 (5) |
Ga2—La—Ga1 | 99.508 (19) | O3—Ga2—Laii | 56.2 (7) |
Ga2iv—La—Ga1 | 99.509 (19) | O3iii—Ga2—Laii | 106.1 (6) |
O3i—La—Ta | 129.5 (4) | O1xii—Ga2—La | 135.07 (4) |
O3—La—Ta | 129.5 (4) | O3xiii—Ga2—La | 106.1 (6) |
O2i—La—Ta | 33.5 (3) | O3—Ga2—La | 43.2 (5) |
O2—La—Ta | 33.5 (3) | O3iii—Ga2—La | 56.2 (7) |
O1ii—La—Ta | 102.70 (4) | Laii—Ga2—La | 75.41 (6) |
O1—La—Ta | 102.70 (4) | O1xii—Ga2—Laiii | 135.07 (4) |
O3iii—La—Ta | 68.4 (3) | O3xiii—Ga2—Laiii | 56.2 (7) |
O3iv—La—Ta | 68.4 (3) | O3—Ga2—Laiii | 106.1 (6) |
Ga2—La—Ta | 99.508 (19) | O3iii—Ga2—Laiii | 43.2 (5) |
Ga2iv—La—Ta | 99.509 (19) | Laii—Ga2—Laiii | 75.41 (6) |
Ga1—La—Ta | 0.0 | La—Ga2—Laiii | 75.41 (6) |
O2v—Ga1—O2 | 162.8 (8) | O1xii—Ga2—Laxii | 41.97 (3) |
O2v—Ga1—O2i | 85.7 (5) | O3xiii—Ga2—Laxii | 88.9 (7) |
O2—Ga1—O2i | 84.1 (7) | O3—Ga2—Laxii | 98.3 (5) |
O2v—Ga1—O2vi | 84.1 (7) | O3iii—Ga2—Laxii | 159.0 (7) |
O2—Ga1—O2vi | 85.7 (5) | Laii—Ga2—Laxii | 93.105 (7) |
O2i—Ga1—O2vi | 107.3 (9) | La—Ga2—Laxii | 139.688 (6) |
O2v—Ga1—O2vii | 107.3 (8) | Laiii—Ga2—Laxii | 139.689 (6) |
O2—Ga1—O2vii | 85.7 (5) | O1xii—Ga2—Laxiv | 41.97 (3) |
O2i—Ga1—O2vii | 162.8 (8) | O3xiii—Ga2—Laxiv | 98.3 (5) |
O2vi—Ga1—O2vii | 85.7 (5) | O3—Ga2—Laxiv | 159.0 (7) |
O2v—Ga1—O2viii | 85.7 (5) | O3iii—Ga2—Laxiv | 88.9 (7) |
O2—Ga1—O2viii | 107.3 (8) | Laii—Ga2—Laxiv | 139.689 (6) |
O2i—Ga1—O2viii | 85.7 (5) | La—Ga2—Laxiv | 139.689 (6) |
O2vi—Ga1—O2viii | 162.8 (8) | Laiii—Ga2—Laxiv | 93.105 (7) |
O2vii—Ga1—O2viii | 84.1 (7) | Laxii—Ga2—Laxiv | 70.78 (5) |
O2v—Ga1—Lav | 42.0 (3) | O1xii—Ga2—Laxv | 41.97 (3) |
O2—Ga1—Lav | 126.4 (4) | O3xiii—Ga2—Laxv | 159.0 (7) |
O2i—Ga1—Lav | 98.6 (4) | O3—Ga2—Laxv | 88.9 (7) |
O2vi—Ga1—Lav | 42.0 (3) | O3iii—Ga2—Laxv | 98.3 (5) |
O2vii—Ga1—Lav | 98.6 (4) | Laii—Ga2—Laxv | 139.689 (6) |
O2viii—Ga1—Lav | 126.4 (4) | La—Ga2—Laxv | 93.104 (7) |
O2v—Ga1—Lavii | 98.6 (4) | Laiii—Ga2—Laxv | 139.688 (6) |
O2—Ga1—Lavii | 98.6 (4) | Laxii—Ga2—Laxv | 70.78 (5) |
O2i—Ga1—Lavii | 126.4 (4) | Laxiv—Ga2—Laxv | 70.78 (5) |
O2vi—Ga1—Lavii | 126.4 (4) | O2xvi—Ga3—O2 | 133.1 (8) |
O2vii—Ga1—Lavii | 42.0 (3) | O2xvi—Ga3—O3xvii | 100.3 (7) |
O2viii—Ga1—Lavii | 42.0 (3) | O2—Ga3—O3xvii | 108.7 (6) |
Lav—Ga1—Lavii | 120.0 | O2xvi—Ga3—O3xviii | 108.7 (6) |
O2v—Ga1—La | 126.4 (4) | O2—Ga3—O3xviii | 100.3 (7) |
O2—Ga1—La | 42.0 (3) | O3xvii—Ga3—O3xviii | 102.1 (13) |
O2i—Ga1—La | 42.0 (3) | O2xvi—Ga3—Taxv | 35.1 (4) |
O2vi—Ga1—La | 98.6 (4) | O2—Ga3—Taxv | 110.0 (5) |
O2vii—Ga1—La | 126.4 (4) | O3xvii—Ga3—Taxv | 86.9 (7) |
O2viii—Ga1—La | 98.6 (4) | O3xviii—Ga3—Taxv | 143.7 (5) |
Lav—Ga1—La | 120.0 | O2xvi—Ga3—Ta | 110.0 (5) |
Lavii—Ga1—La | 120.0 | O2—Ga3—Ta | 35.1 (4) |
O2v—Ta—O2 | 162.8 (8) | O3xvii—Ga3—Ta | 143.7 (5) |
O2v—Ta—O2i | 85.7 (5) | O3xviii—Ga3—Ta | 86.9 (7) |
O2—Ta—O2i | 84.1 (7) | Taxv—Ga3—Ta | 106.49 (7) |
O2v—Ta—O2vi | 84.1 (7) | Ga2xvii—O1—La | 110.0 (4) |
O2—Ta—O2vi | 85.7 (5) | Ga2xvii—O1—Laxix | 110.0 (4) |
O2i—Ta—O2vi | 107.3 (9) | La—O1—Laxix | 108.9 (4) |
O2v—Ta—O2vii | 107.3 (8) | Ga2xvii—O1—Laiv | 110.0 (4) |
O2—Ta—O2vii | 85.7 (5) | La—O1—Laiv | 108.9 (4) |
O2i—Ta—O2vii | 162.8 (8) | Laxix—O1—Laiv | 108.9 (4) |
O2vi—Ta—O2vii | 85.7 (5) | Ga3—O2—Ta | 113.2 (6) |
O2v—Ta—O2viii | 85.7 (5) | Ga3—O2—Ga1 | 113.2 (6) |
O2—Ta—O2viii | 107.3 (8) | Ta—O2—Ga1 | 0.0 |
O2i—Ta—O2viii | 85.7 (5) | Ga3—O2—La | 137.9 (7) |
O2vi—Ta—O2viii | 162.8 (8) | Ta—O2—La | 104.5 (5) |
O2vii—Ta—O2viii | 84.1 (7) | Ga1—O2—La | 104.5 (5) |
O2v—Ta—Ga3ix | 54.2 (4) | Ga2—O3—Ga3xii | 118.4 (11) |
O2—Ta—Ga3ix | 114.0 (3) | Ga2—O3—La | 105.5 (8) |
O2i—Ta—Ga3ix | 31.7 (3) | Ga3xii—O3—La | 119.8 (7) |
O2vi—Ta—Ga3ix | 98.1 (4) | Ga2—O3—Laii | 91.2 (6) |
O2vii—Ta—Ga3ix | 160.1 (4) | Ga3xii—O3—Laii | 112.9 (8) |
O2viii—Ta—Ga3ix | 87.0 (4) | La—O3—Laii | 104.7 (7) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x−1, z; (iv) y, x+1, −z; (v) y, x, −z; (vi) −y, x−y, z; (vii) −x+y, −x, z; (viii) −x, −x+y, −z; (ix) −y, x−y, z−1; (x) x, y, z−1; (xi) y, x, −z+1; (xii) y−1, x, −z+1; (xiii) −y−1, x−y, z; (xiv) −x+y−1, −x−1, z+1; (xv) x, y, z+1; (xvi) −x, −x+y, −z+1; (xvii) y, x+1, −z+1; (xviii) −y, x−y+1, z; (xix) −x+y−1, −x, z. |
Ga5.50La3Nb0.50O14 | V = 285.4 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.069 Å | Dx = 6.229 Mg m−3 |
b = 8.069 Å | Mo Kα radiation, λ = 0.71070 Å |
c = 5.062 Å | µ = 24.29 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.063 |
Graphite monochromator | θmax = 27.9°, θmin = 5.0° |
1553 measured reflections | h = −10→10 |
400 independent reflections | k = −10→10 |
400 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.045 | (Δ/σ)max < 0.001 |
wR(F2) = 0.108 | Δρmax = 1.48 e Å−3 |
S = 1.03 | Δρmin = −1.85 e Å−3 |
400 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.166 (17) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.06 (11) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 285.4 Å3 |
?, ? | Z = 1 |
a = 8.069 Å | Mo Kα radiation |
b = 8.069 Å | µ = 24.29 mm−1 |
c = 5.062 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1553 measured reflections | 400 reflections with I > 2σ(I) |
400 independent reflections | Rint = 0.063 |
R[F2 > 2σ(F2)] = 0.045 | 0 restraints |
wR(F2) = 0.108 | Δρmax = 1.48 e Å−3 |
S = 1.03 | Δρmin = −1.85 e Å−3 |
400 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.06 (11) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | 0.42902 (13) | 0.0000 | 0.0000 | 0.0237 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0249 (8) | 0.50 |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0249 (8) | 0.50 |
Ga2 | 0.3333 | 0.6667 | 0.5294 (6) | 0.0230 (7) | |
Ga3 | 0.7657 (3) | 0.0000 | 0.5000 | 0.0256 (6) | |
O1 | 0.3333 | −0.3333 | 0.173 (4) | 0.026 (4) | |
O2 | 0.4535 (17) | 0.3071 (19) | 0.317 (3) | 0.039 (3) | |
O3 | 0.7830 (16) | −0.1449 (14) | 0.243 (3) | 0.035 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0232 (6) | 0.0193 (6) | 0.0274 (7) | 0.0096 (3) | 0.0005 (3) | 0.0009 (5) |
Ga1 | 0.0235 (10) | 0.0235 (10) | 0.0278 (19) | 0.0118 (5) | 0.000 | 0.000 |
Nb | 0.0235 (10) | 0.0235 (10) | 0.0278 (19) | 0.0118 (5) | 0.000 | 0.000 |
Ga2 | 0.0207 (8) | 0.0207 (8) | 0.0277 (16) | 0.0104 (4) | 0.000 | 0.000 |
Ga3 | 0.0224 (8) | 0.0231 (11) | 0.0316 (13) | 0.0115 (5) | −0.0024 (4) | −0.0048 (9) |
O1 | 0.032 (5) | 0.032 (5) | 0.015 (8) | 0.016 (3) | 0.000 | 0.000 |
O2 | 0.020 (5) | 0.047 (7) | 0.049 (8) | 0.016 (5) | 0.007 (6) | 0.015 (6) |
O3 | 0.026 (5) | 0.024 (5) | 0.039 (6) | 0.001 (4) | 0.003 (5) | −0.008 (5) |
La1—O3i | 2.404 (10) | O2—O1v | 2.96 (2) |
La1—O3ii | 2.404 (10) | O2—O3xxii | 2.929 (19) |
La1—O2iii | 2.446 (14) | O2—O1xxxi | 3.05 (2) |
La1—O2iv | 2.446 (14) | O2—O3i | 3.41 (2) |
La1—O1 | 2.554 (7) | O2—O1xx | 3.563 (13) |
La1—O1v | 2.554 (7) | O2—O2xiii | 3.80 (3) |
La1—O2vi | 2.874 (14) | O2—O3xx | 3.873 (17) |
La1—O2 | 2.874 (14) | O2—La1xxiv | 3.922 (16) |
La1—Ga2vii | 3.381 (2) | O2—Ga3xix | 4.165 (13) |
La1—Ga2viii | 3.381 (2) | O2—O3xxxi | 4.215 (19) |
La1—Ga1 | 3.4617 (11) | O2—Ga3xxxi | 4.205 (13) |
La1—Nb | 3.4617 (11) | O2—La1xli | 4.202 (14) |
Ga1—O3ix | 1.976 (11) | O2—La1v | 4.318 (12) |
Ga1—O3x | 1.976 (11) | O2—Ga3xviii | 4.419 (15) |
Ga1—O3xi | 1.976 (11) | O2—O3l | 4.371 (19) |
Ga1—O3i | 1.976 (11) | O2—La1xiii | 4.530 (11) |
Ga1—O3xii | 1.976 (11) | O2—O3v | 4.565 (19) |
Ga1—O3ii | 1.976 (11) | O2—Ga2xiii | 4.581 (15) |
Ga1—La1xiii | 3.4617 (11) | O2—O2xxii | 4.488 (13) |
Ga1—La1xiv | 3.4618 (11) | O2—O2xxvi | 4.488 (13) |
Ga1—O2xiii | 3.610 (13) | O2—O3x | 4.710 (17) |
Ga1—O2xv | 3.610 (13) | O2—O2xxv | 4.68 (3) |
Ga1—O2xvi | 3.610 (13) | O2—Nbxli | 4.736 (14) |
Nb—O3ix | 1.976 (11) | O2—Ga1xli | 4.736 (14) |
Nb—O3x | 1.976 (11) | O2—O3xi | 4.793 (16) |
Nb—O3xi | 1.976 (11) | O2—Ga2xxxiv | 4.878 (13) |
Nb—O3i | 1.976 (11) | O2—Ga3xi | 4.904 (12) |
Nb—O3xii | 1.976 (11) | O2—Ga3xx | 4.938 (14) |
Nb—O3ii | 1.976 (11) | O2—O2xxxviii | 5.0620 |
Nb—Ga3ix | 3.1590 (15) | O2—O2xli | 5.0620 |
Nb—Ga3xvii | 3.1590 (15) | O2—O2i | 5.194 (19) |
Nb—Ga3xi | 3.1590 (15) | O2—O2iv | 5.194 (19) |
Nb—Ga3xviii | 3.1590 (15) | O2—O3xix | 5.073 (17) |
Nb—Ga3xii | 3.1591 (15) | O2—O3xxv | 5.132 (16) |
Nb—Ga3xix | 3.1591 (15) | O2—Ga2xxxviii | 5.296 (14) |
Ga2—O1xx | 1.80 (2) | O2—O2vi | 5.36 (3) |
Ga2—O2xxi | 1.802 (12) | O2—O2xxi | 5.195 (19) |
Ga2—O2xxii | 1.802 (12) | O2—O2li | 5.195 (19) |
Ga2—O2vii | 1.802 (12) | O2—O3xxvii | 5.405 (16) |
Ga2—O1xxiii | 3.26 (2) | O2—Nblii | 5.350 (13) |
Ga2—La1xxiii | 3.381 (2) | O2—Ga1lii | 5.350 (13) |
Ga2—La1vii | 3.381 (2) | O2—La1xxxi | 5.296 (13) |
Ga2—La1xxiv | 3.381 (2) | O2—O3xii | 5.368 (19) |
Ga2—O3xv | 3.472 (11) | O2—O3vi | 5.423 (19) |
Ga2—O3xx | 3.472 (11) | O2—O3iii | 5.330 (17) |
Ga2—O3ix | 3.472 (11) | O2—La1vii | 5.470 (13) |
Ga2—La1xx | 3.597 (2) | O2—O3xlix | 5.473 (18) |
Ga3—O3 | 1.799 (12) | O2—O3 | 5.496 (16) |
Ga3—O3xxv | 1.799 (12) | O2—O3xxiv | 5.456 (19) |
Ga3—O2iii | 1.815 (13) | O2—O2xv | 5.60 (2) |
Ga3—O2xxvi | 1.815 (13) | O2—O2xiv | 5.60 (2) |
Ga3—O3xxvii | 2.557 (14) | O2—O1xxiii | 5.56 (2) |
Ga3—O3xxviii | 2.557 (14) | O2—O2liii | 5.82 (2) |
Ga3—Nbxxix | 3.1591 (15) | O2—O2liv | 5.82 (2) |
Ga3—Nbxxx | 3.1591 (15) | O2—Ga3xii | 5.795 (15) |
Ga3—O1xxxi | 3.572 (9) | O2—O2xviii | 5.792 (9) |
Ga3—O1 | 3.572 (9) | O2—O2xxiv | 5.792 (9) |
Ga3—O3xxxii | 3.629 (11) | O2—O2xlvii | 5.792 (9) |
Ga3—O3xxxiii | 3.629 (11) | O2—O2lv | 5.792 (9) |
O1—Ga2xxxiv | 1.80 (2) | O2—La1xx | 5.914 (13) |
O1—La1xii | 2.554 (7) | O2—O3xlviii | 6.12 (2) |
O1—La1xxxv | 2.554 (7) | O2—O2lvi | 6.04 (2) |
O1—O2vi | 2.96 (2) | O2—O2lvii | 6.04 (2) |
O1—O2iv | 2.96 (2) | O2—O3xviii | 6.106 (18) |
O1—O2xii | 2.96 (2) | O2—O3xxiii | 6.072 (19) |
O1—O2xxv | 3.05 (2) | O2—O1lii | 6.225 (12) |
O1—O2xxvi | 3.05 (2) | O3—Nbxxx | 1.976 (11) |
O1—O2xix | 3.05 (2) | O3—Ga1xxx | 1.976 (11) |
O1—O3ii | 3.176 (11) | O3—La1xxxv | 2.404 (10) |
O1—O3xxxv | 3.176 (11) | O3—Ga3xxviii | 2.557 (14) |
O1—O3 | 3.176 (11) | O3—O3xxxvii | 2.66 (3) |
O1—Ga2viii | 3.26 (2) | O3—O3xxviii | 2.79 (3) |
O1—O2xiv | 3.563 (13) | O3—O3xxvii | 2.675 (18) |
O1—O2iii | 3.563 (13) | O3—O3xxxiii | 2.675 (18) |
O1—O2xxxiv | 3.563 (13) | O3—O2xxxv | 2.843 (18) |
O1—Ga3xix | 3.572 (9) | O3—O2iii | 2.810 (17) |
O1—Ga3xxxv | 3.572 (9) | O3—O2xxvi | 2.929 (19) |
O1—O3i | 4.370 (14) | O3—O3vi | 3.19 (3) |
O1—O3xxxvi | 4.370 (14) | O3—O3xxv | 3.29 (2) |
O1—O3xxxvii | 4.370 (14) | O3—O2iv | 3.41 (2) |
O1—Ga3xii | 4.651 (15) | O3—Ga2xxxiv | 3.472 (11) |
O1—Ga3xxxviii | 4.651 (15) | O3—Ga3xxvii | 3.629 (11) |
O1—Ga3xxxix | 4.651 (15) | O3—O2xxxiv | 3.874 (17) |
O1—O3xxii | 4.84 (2) | O3—Ga2xix | 3.997 (12) |
O1—O3xl | 4.84 (2) | O3—O3lviii | 3.91 (2) |
O1—O3xxviii | 4.84 (2) | O3—O3xxxii | 3.99 (3) |
O1—Nbxxx | 4.740 (4) | O3—Ga3xxxviii | 3.963 (14) |
O1—Ga1xxx | 4.740 (4) | O3—Nbxxix | 4.130 (14) |
O1—Ga1xxxiv | 4.740 (4) | O3—Ga1xxix | 4.130 (14) |
O1—Nbxxxiv | 4.740 (4) | O3—O2xix | 4.215 (19) |
O1—La1xli | 4.824 (17) | O3—La1xlii | 4.351 (13) |
O1—La1xix | 4.824 (17) | O3—La1v | 4.233 (11) |
O1—La1xlii | 4.824 (17) | O3—O1xxxvii | 4.370 (14) |
O1—O2 | 4.813 (14) | O3—O2lix | 4.372 (19) |
O1—O2ii | 4.813 (14) | O3—Ga3xxxvii | 4.360 (12) |
O1—O2xxxv | 4.813 (14) | O3—O2xii | 4.565 (19) |
O1—Ga2vii | 4.896 (6) | O3—Ga2vii | 4.551 (12) |
O1—Ga2xliii | 4.896 (6) | O3—O2lx | 4.710 (17) |
O1—Ga2xix | 4.896 (6) | O3—La1xxxvii | 4.736 (12) |
O1—O3xii | 4.882 (17) | O3—O1xxviii | 4.84 (2) |
O1—O3vi | 4.882 (17) | O3—O2xxx | 4.793 (16) |
O1—O3iv | 4.882 (17) | O3—Ga2viii | 4.798 (14) |
O1—O1v | 4.977 (14) | O3—Ga3xxxv | 4.920 (10) |
O1—O1xii | 4.977 (14) | O3—La1xxx | 4.895 (12) |
O1—O1xxxvii | 4.977 (14) | O3—O1v | 4.882 (17) |
O1—O1xli | 5.0620 | O3—O3xli | 5.0620 |
O1—O1xxxviii | 5.0620 | O3—O3xxxviii | 5.0620 |
O1—Ga3ix | 5.293 (6) | O3—Ga3lxi | 5.063 (12) |
O1—Ga3xliv | 5.293 (6) | O3—O2xxxi | 5.073 (17) |
O1—Ga3xxviii | 5.293 (6) | O3—O2xxv | 5.132 (16) |
O1—O3xix | 5.303 (16) | O3—La1xli | 5.247 (12) |
O1—O3xxv | 5.303 (16) | O3—O2xxxiii | 5.405 (16) |
O1—O3xxvi | 5.303 (16) | O3—O1xxxi | 5.303 (16) |
O1—O3xi | 5.377 (13) | O3—O1xxx | 5.377 (13) |
O1—O3xxvii | 5.377 (13) | O3—O2v | 5.368 (18) |
O1—O3xlv | 5.377 (13) | O3—O2vi | 5.423 (19) |
O1—O1xxxi | 5.71 (2) | O3—O2ix | 5.330 (17) |
O1—O1xix | 5.71 (2) | O3—Ga2xii | 5.473 (12) |
O1—O1xxviii | 5.71 (2) | O3—O3ii | 5.466 (19) |
O1—O2xlvi | 5.56 (2) | O3—O3xxxv | 5.466 (19) |
O1—O2xlvii | 5.56 (2) | O3—Ga2lxii | 5.557 (13) |
O1—O2viii | 5.56 (2) | O3—O2xxxix | 5.473 (18) |
O1—O3xlviii | 5.67 (2) | O3—O2xlvii | 5.456 (19) |
O1—O3xxxix | 5.67 (2) | O3—La1xii | 5.615 (11) |
O1—O3xxxviii | 5.67 (2) | O3—La1xxxi | 5.574 (11) |
O1—O3ix | 5.801 (10) | O3—O1xli | 5.67 (2) |
O1—O3xliv | 5.801 (10) | O3—O3lxiii | 5.726 (8) |
O1—O3xxxiii | 5.801 (10) | O3—O3lxi | 5.726 (8) |
O1—La1xiv | 5.870 (3) | O3—O3lxiv | 5.726 (8) |
O1—La1v | 5.870 (3) | O3—O3lxv | 5.726 (8) |
O1—La1xxxiv | 5.870 (3) | O3—O1lii | 5.801 (10) |
O1—O2xliv | 6.225 (12) | O3—La1xxviii | 5.965 (14) |
O1—O2ix | 6.225 (12) | O3—O2xlii | 6.12 (2) |
O1—O2xxxiii | 6.225 (12) | O3—O2lv | 6.106 (18) |
O1—O3xlix | 6.270 (19) | O3—La1xxxiv | 6.130 (10) |
O2—Ga2vii | 1.802 (12) | O3—La1xxix | 6.092 (14) |
O2—Ga3ix | 1.815 (13) | O3—O2viii | 6.072 (19) |
O2—La1ix | 2.446 (14) | O3—O3i | 6.163 (19) |
O2—O3ii | 2.843 (18) | O3—O3iv | 6.163 (19) |
O2—O2ix | 2.814 (19) | O3—O3xxii | 6.219 (17) |
O2—O2iii | 2.814 (19) | O3—O3xxvi | 6.219 (17) |
O2—O2vii | 2.76 (3) | O3—O1xxxviii | 6.270 (19) |
O2—O3ix | 2.810 (17) |
Symmetry codes: (i) −x+1, −x+y+1, −z; (ii) −y, x−y−1, z; (iii) −y+1, x−y, z; (iv) −x+1, −x+y, −z; (v) y+1, x, −z; (vi) x−y, −y, −z; (vii) y, x, −z+1; (viii) x, y−1, z−1; (ix) −x+y+1, −x+1, z; (x) x−y−1, −y, −z; (xi) x−1, y, z; (xii) y, x−1, −z; (xiii) y, x, −z; (xiv) −x+y, −x, z; (xv) −y, x−y, z; (xvi) −x, −x+y, −z; (xvii) x−1, y, z−1; (xviii) −x+y+1, −x+1, z−1; (xix) y, x−1, −z+1; (xx) x, y+1, z; (xxi) x−y, −y+1, −z+1; (xxii) −x+1, −x+y+1, −z+1; (xxiii) x, y+1, z+1; (xxiv) −x+y+1, −x+1, z+1; (xxv) x−y, −y, −z+1; (xxvi) −x+1, −x+y, −z+1; (xxvii) −x+y+2, −x+1, z; (xxviii) y+1, x−1, −z+1; (xxix) x+1, y, z+1; (xxx) x+1, y, z; (xxxi) y+1, x, −z+1; (xxxii) −x+2, −x+y+1, −z+1; (xxxiii) −y+1, x−y−1, z; (xxxiv) x, y−1, z; (xxxv) −x+y+1, −x, z; (xxxvi) x−y−1, −y−1, −z; (xxxvii) y+1, x−1, −z; (xxxviii) x, y, z−1; (xxxix) −x+y+1, −x, z−1; (xl) x−y−1, −y−1, −z+1; (xli) x, y, z+1; (xlii) −x+y+1, −x, z+1; (xliii) y−1, x−1, −z+1; (xliv) x−1, y−1, z; (xlv) −y, x−y−2, z; (xlvi) −x+y, −x, z−1; (xlvii) −y+1, x−y, z−1; (xlviii) −y, x−y−1, z−1; (xlix) −y, x−y−1, z+1; (l) x−y−1, −y, −z+1; (li) x−y+1, −y+1, −z+1; (lii) x+1, y+1, z; (liii) x−y, −y+1, −z; (liv) x−y+1, −y+1, −z; (lv) −y+1, x−y, z+1; (lvi) −y+1, x−y+1, z; (lvii) −x+y, −x+1, z; (lviii) −x+2, −x+y+1, −z; (lix) x−y+1, −y, −z+1; (lx) x−y+1, −y, −z; (lxi) −x+y+2, −x+1, z−1; (lxii) x+1, y−1, z; (lxiii) −x+y+2, −x+1, z+1; (lxiv) −y+1, x−y−1, z+1; (lxv) −y+1, x−y−1, z−1. |
Ga5.54La3O14Ta0.46 | V = 284.8 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.063 Å | Dx = 6.472 Mg m−3 |
b = 8.063 Å | ? radiation, λ = 0.70930 Å |
c = 5.059 Å | µ = 28.34 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.089 |
Graphite monochromator | θmax = 31.9°, θmin = 2.9° |
1557 measured reflections | h = −12→12 |
423 independent reflections | k = −10→10 |
417 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.053 | (Δ/σ)max = 0.121 |
wR(F2) = 0.126 | Δρmax = 2.49 e Å−3 |
S = 1.16 | Δρmin = −2.56 e Å−3 |
423 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
45 parameters | Extinction coefficient: 0.146 (17) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.05 (8) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 284.8 Å3 |
?, ? | Z = 1 |
a = 8.063 Å | ? radiation, λ = 0.70930 Å |
b = 8.063 Å | µ = 28.34 mm−1 |
c = 5.059 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
1557 measured reflections | 417 reflections with I > 2σ(I) |
423 independent reflections | Rint = 0.089 |
R[F2 > 2σ(F2)] = 0.053 | (Δ/σ)max = 0.121 |
wR(F2) = 0.126 | Δρmax = 2.49 e Å−3 |
S = 1.16 | Δρmin = −2.56 e Å−3 |
423 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
45 parameters | Absolute structure parameter: −0.05 (8) |
0 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43034 (17) | 0.0000 | 0.0000 | 0.0154 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0174 (7) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0174 (7) | 0.50 |
Ga2 | −0.6667 | −0.3333 | 0.4715 (8) | 0.0144 (8) | |
Ga3 | 0.0000 | 0.2350 (4) | 0.5000 | 0.0173 (6) | |
O1 | 0.661 (7) | 0.326 (11) | 0.161 (6) | 0.032 (10) | |
O2 | −0.455 (2) | −0.302 (2) | 0.312 (3) | 0.032 (4) | |
O3 | −0.215 (2) | −0.070 (2) | −0.239 (3) | 0.037 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0184 (6) | 0.0141 (7) | 0.0123 (8) | 0.0070 (4) | −0.0004 (3) | −0.0007 (6) |
Ga1 | 0.0191 (9) | 0.0191 (9) | 0.0140 (16) | 0.0096 (4) | 0.000 | 0.000 |
Ta | 0.0191 (9) | 0.0191 (9) | 0.0140 (16) | 0.0096 (4) | 0.000 | 0.000 |
Ga2 | 0.0157 (11) | 0.0157 (11) | 0.0117 (18) | 0.0078 (5) | 0.000 | 0.000 |
Ga3 | 0.0185 (13) | 0.0158 (9) | 0.0184 (15) | 0.0092 (6) | −0.0043 (10) | −0.0022 (5) |
O1 | 0.00 (3) | 0.09 (5) | 0.03 (2) | 0.04 (4) | 0.02 (3) | −0.01 (4) |
O2 | 0.023 (8) | 0.044 (10) | 0.022 (10) | 0.010 (7) | −0.001 (6) | −0.023 (7) |
O3 | 0.027 (8) | 0.035 (10) | 0.056 (12) | 0.020 (7) | −0.033 (9) | −0.032 (8) |
La—O1i | 2.58 (6) | Ta—Ga3ix | 3.1602 (17) |
La—O1ii | 2.58 (6) | Ta—Ga3xiii | 3.1602 (17) |
La—O3iii | 2.403 (16) | Ta—Ga3 | 3.1603 (17) |
La—O3 | 2.403 (16) | Ta—Ga3xiv | 3.1603 (17) |
La—O2iv | 2.449 (16) | Ga2—O2xv | 1.786 (15) |
La—O2v | 2.449 (16) | Ga2—O2 | 1.786 (15) |
La—O1vi | 2.48 (7) | Ga2—O2iv | 1.786 (15) |
La—O1vii | 2.48 (7) | Ga2—O1xvi | 1.86 (3) |
La—O1viii | 2.53 (4) | Ga2—O1xvii | 1.86 (3) |
La—O1ix | 2.53 (4) | Ga2—O1xviii | 1.86 (3) |
La—O2iii | 2.823 (19) | Ga2—Laxv | 3.380 (3) |
La—O2 | 2.823 (19) | Ga2—Laxix | 3.380 (3) |
Ga1—O3ix | 1.952 (13) | Ga2—Laxx | 3.589 (3) |
Ga1—O3x | 1.952 (13) | Ga2—Laxxi | 3.589 (3) |
Ga1—O3viii | 1.952 (13) | Ga2—Laxxii | 3.589 (3) |
Ga1—O3 | 1.952 (13) | Ga3—O3xxiii | 1.822 (15) |
Ga1—O3xi | 1.952 (13) | Ga3—O3iii | 1.822 (15) |
Ga1—O3iii | 1.952 (13) | Ga3—O2xi | 1.844 (17) |
Ga1—Lax | 3.4698 (14) | Ga3—O2xxiv | 1.844 (17) |
Ga1—Laxi | 3.4698 (14) | Ga3—Taxxi | 3.1602 (17) |
Ta—O3ix | 1.952 (13) | O1—Ga2xxv | 1.86 (3) |
Ta—O3x | 1.952 (13) | O1—Laxxvi | 2.58 (6) |
Ta—O3viii | 1.952 (13) | O1—Laxxvii | 2.48 (7) |
Ta—O3 | 1.952 (13) | O1—Laxi | 2.53 (4) |
Ta—O3xi | 1.952 (13) | O2—Ga3ix | 1.844 (17) |
Ta—O3iii | 1.952 (13) | O2—Laxv | 2.449 (16) |
Ta—Ga3xii | 3.1602 (17) | O3—Ga3xiii | 1.822 (15) |
Ta—Ga3x | 3.1602 (17) | ||
O1i—La—O1ii | 153 (3) | O3xi—Ta—Ga3ix | 160.3 (6) |
O1i—La—O3iii | 122.8 (12) | O3iii—Ta—Ga3ix | 54.0 (6) |
O1ii—La—O3iii | 81.2 (13) | Ga3xii—Ta—Ga3ix | 62.55 (7) |
O1i—La—O3 | 81.2 (13) | Ga3x—Ta—Ga3ix | 145.12 (4) |
O1ii—La—O3 | 122.8 (12) | O3ix—Ta—Ga3xiii | 54.0 (6) |
O3iii—La—O3 | 65.8 (6) | O3x—Ta—Ga3xiii | 98.1 (6) |
O1i—La—O2iv | 69.8 (11) | O3viii—Ta—Ga3xiii | 160.3 (6) |
O1ii—La—O2iv | 93.1 (11) | O3—Ta—Ga3xiii | 31.9 (5) |
O3iii—La—O2iv | 107.0 (6) | O3xi—Ta—Ga3xiii | 87.2 (5) |
O3—La—O2iv | 139.6 (6) | O3iii—Ta—Ga3xiii | 113.8 (5) |
O1i—La—O2v | 93.1 (11) | Ga3xii—Ta—Ga3xiii | 145.12 (4) |
O1ii—La—O2v | 69.8 (11) | Ga3x—Ta—Ga3xiii | 62.55 (7) |
O3iii—La—O2v | 139.6 (6) | Ga3ix—Ta—Ga3xiii | 106.34 (8) |
O3—La—O2v | 107.0 (6) | O3ix—Ta—Ga3 | 160.3 (6) |
O2iv—La—O2v | 102.2 (7) | O3x—Ta—Ga3 | 87.2 (5) |
O1i—La—O1vi | 0.7 (8) | O3viii—Ta—Ga3 | 54.0 (6) |
O1ii—La—O1vi | 153.1 (17) | O3—Ta—Ga3 | 113.8 (5) |
O3iii—La—O1vi | 123.2 (9) | O3xi—Ta—Ga3 | 98.1 (6) |
O3—La—O1vi | 81.0 (9) | O3iii—Ta—Ga3 | 31.9 (5) |
O2iv—La—O1vi | 70.3 (10) | Ga3xii—Ta—Ga3 | 62.55 (7) |
O2v—La—O1vi | 92.5 (10) | Ga3x—Ta—Ga3 | 145.12 (4) |
O1i—La—O1vii | 153.1 (17) | Ga3ix—Ta—Ga3 | 62.55 (7) |
O1ii—La—O1vii | 0.7 (8) | Ga3xiii—Ta—Ga3 | 145.12 (4) |
O3iii—La—O1vii | 81.0 (9) | O3ix—Ta—Ga3xiv | 87.2 (5) |
O3—La—O1vii | 123.2 (9) | O3x—Ta—Ga3xiv | 160.3 (6) |
O2iv—La—O1vii | 92.5 (10) | O3viii—Ta—Ga3xiv | 113.8 (5) |
O2v—La—O1vii | 70.3 (10) | O3—Ta—Ga3xiv | 54.0 (6) |
O1vi—La—O1vii | 153.0 (16) | O3xi—Ta—Ga3xiv | 31.9 (5) |
O1i—La—O1viii | 2 (3) | O3iii—Ta—Ga3xiv | 98.1 (6) |
O1ii—La—O1viii | 155.0 (7) | Ga3xii—Ta—Ga3xiv | 145.12 (4) |
O3iii—La—O1viii | 121.3 (17) | Ga3x—Ta—Ga3xiv | 62.55 (7) |
O3—La—O1viii | 79.5 (15) | Ga3ix—Ta—Ga3xiv | 145.12 (4) |
O2iv—La—O1viii | 71.1 (11) | Ga3xiii—Ta—Ga3xiv | 62.55 (7) |
O2v—La—O1viii | 94.1 (14) | Ga3—Ta—Ga3xiv | 106.34 (8) |
O1vi—La—O1viii | 2 (2) | O2xv—Ga2—O2 | 101.1 (7) |
O1vii—La—O1viii | 154.9 (14) | O2xv—Ga2—O2iv | 101.1 (7) |
O1i—La—O1ix | 155.0 (7) | O2—Ga2—O2iv | 101.1 (7) |
O1ii—La—O1ix | 2 (3) | O2xv—Ga2—O1xvi | 118 (2) |
O3iii—La—O1ix | 79.5 (15) | O2—Ga2—O1xvi | 117.3 (11) |
O3—La—O1ix | 121.3 (17) | O2iv—Ga2—O1xvi | 115 (2) |
O2iv—La—O1ix | 94.1 (14) | O2xv—Ga2—O1xvii | 117.3 (11) |
O2v—La—O1ix | 71.1 (11) | O2—Ga2—O1xvii | 115 (2) |
O1vi—La—O1ix | 154.9 (13) | O2iv—Ga2—O1xvii | 118 (2) |
O1vii—La—O1ix | 2 (2) | O1xvi—Ga2—O1xvii | 3 (4) |
O1viii—La—O1ix | 157 (3) | O2xv—Ga2—O1xviii | 115 (2) |
O1i—La—O2iii | 126.5 (9) | O2—Ga2—O1xviii | 118 (2) |
O1ii—La—O2iii | 64.6 (10) | O2iv—Ga2—O1xviii | 117.3 (11) |
O3iii—La—O2iii | 80.0 (5) | O1xvi—Ga2—O1xviii | 3 (4) |
O3—La—O2iii | 64.5 (6) | O1xvii—Ga2—O1xviii | 3 (4) |
O2iv—La—O2iii | 155.8 (2) | O2xv—Ga2—Laxv | 56.6 (6) |
O2v—La—O2iii | 62.6 (6) | O2—Ga2—Laxv | 44.5 (5) |
O1vi—La—O2iii | 125.9 (10) | O2iv—Ga2—Laxv | 107.8 (6) |
O1vii—La—O2iii | 65.3 (10) | O1xvi—Ga2—Laxv | 136.4 (18) |
O1viii—La—O2iii | 125.8 (8) | O1xvii—Ga2—Laxv | 133 (2) |
O1ix—La—O2iii | 63.9 (12) | O1xviii—Ga2—Laxv | 134.8 (10) |
O1i—La—O2 | 64.6 (10) | O2xv—Ga2—La | 107.8 (6) |
O1ii—La—O2 | 126.5 (9) | O2—Ga2—La | 56.6 (6) |
O3iii—La—O2 | 64.5 (6) | O2iv—Ga2—La | 44.5 (5) |
O3—La—O2 | 80.0 (5) | O1xvi—Ga2—La | 133 (2) |
O2iv—La—O2 | 62.6 (6) | O1xvii—Ga2—La | 134.8 (10) |
O2v—La—O2 | 155.8 (2) | O1xviii—Ga2—La | 136.4 (18) |
O1vi—La—O2 | 65.3 (10) | Laxv—Ga2—La | 75.69 (7) |
O1vii—La—O2 | 125.9 (10) | O2xv—Ga2—Laxix | 44.5 (5) |
O1viii—La—O2 | 63.9 (12) | O2—Ga2—Laxix | 107.8 (6) |
O1ix—La—O2 | 125.8 (8) | O2iv—Ga2—Laxix | 56.6 (6) |
O2iii—La—O2 | 137.8 (6) | O1xvi—Ga2—Laxix | 134.8 (10) |
O3ix—Ga1—O3x | 83.9 (10) | O1xvii—Ga2—Laxix | 136.4 (18) |
O3ix—Ga1—O3viii | 107.7 (12) | O1xviii—Ga2—Laxix | 133 (2) |
O3x—Ga1—O3viii | 85.7 (8) | Laxv—Ga2—Laxix | 75.69 (7) |
O3ix—Ga1—O3 | 85.7 (8) | La—Ga2—Laxix | 75.69 (7) |
O3x—Ga1—O3 | 107.7 (12) | O2xv—Ga2—Laxx | 96.9 (5) |
O3viii—Ga1—O3 | 162.3 (10) | O2—Ga2—Laxx | 88.1 (6) |
O3ix—Ga1—O3xi | 85.7 (8) | O2iv—Ga2—Laxx | 157.7 (6) |
O3x—Ga1—O3xi | 162.3 (10) | O1xvi—Ga2—Laxx | 43.4 (18) |
O3viii—Ga1—O3xi | 83.9 (10) | O1xvii—Ga2—Laxx | 40 (2) |
O3—Ga1—O3xi | 85.7 (8) | O1xviii—Ga2—Laxx | 41.8 (11) |
O3ix—Ga1—O3iii | 162.3 (10) | Laxv—Ga2—Laxx | 93.046 (9) |
O3x—Ga1—O3iii | 85.7 (8) | La—Ga2—Laxx | 139.647 (8) |
O3viii—Ga1—O3iii | 85.7 (8) | Laxix—Ga2—Laxx | 139.647 (8) |
O3—Ga1—O3iii | 83.9 (10) | O2xv—Ga2—Laxxi | 157.7 (6) |
O3xi—Ga1—O3iii | 107.7 (12) | O2—Ga2—Laxxi | 96.9 (5) |
O3ix—Ga1—Lax | 41.9 (5) | O2iv—Ga2—Laxxi | 88.1 (6) |
O3x—Ga1—Lax | 41.9 (5) | O1xvi—Ga2—Laxxi | 40 (2) |
O3viii—Ga1—Lax | 98.8 (5) | O1xvii—Ga2—Laxxi | 41.8 (11) |
O3—Ga1—Lax | 98.8 (5) | O1xviii—Ga2—Laxxi | 43.4 (18) |
O3xi—Ga1—Lax | 126.2 (6) | Laxv—Ga2—Laxxi | 139.647 (9) |
O3iii—Ga1—Lax | 126.2 (6) | La—Ga2—Laxxi | 93.045 (10) |
O3ix—Ga1—Laxi | 98.8 (5) | Laxix—Ga2—Laxxi | 139.645 (9) |
O3x—Ga1—Laxi | 126.2 (6) | Laxx—Ga2—Laxxi | 70.58 (7) |
O3viii—Ga1—Laxi | 41.9 (5) | O2xv—Ga2—Laxxii | 88.1 (6) |
O3—Ga1—Laxi | 126.2 (6) | O2—Ga2—Laxxii | 157.7 (6) |
O3xi—Ga1—Laxi | 41.9 (5) | O2iv—Ga2—Laxxii | 96.9 (5) |
O3iii—Ga1—Laxi | 98.8 (5) | O1xvi—Ga2—Laxxii | 41.8 (11) |
Lax—Ga1—Laxi | 120.0 | O1xvii—Ga2—Laxxii | 43.4 (18) |
O3ix—Ga1—La | 126.2 (6) | O1xviii—Ga2—Laxxii | 40 (2) |
O3x—Ga1—La | 98.8 (5) | Laxv—Ga2—Laxxii | 139.647 (9) |
O3viii—Ga1—La | 126.2 (6) | La—Ga2—Laxxii | 139.646 (8) |
O3—Ga1—La | 41.9 (5) | Laxix—Ga2—Laxxii | 93.044 (10) |
O3xi—Ga1—La | 98.8 (5) | Laxx—Ga2—Laxxii | 70.58 (7) |
O3iii—Ga1—La | 41.9 (5) | Laxxi—Ga2—Laxxii | 70.58 (7) |
Lax—Ga1—La | 120.0 | O3xxiii—Ga3—O3iii | 131.9 (12) |
Laxi—Ga1—La | 120.0 | O3xxiii—Ga3—O2xi | 108.0 (6) |
O3ix—Ta—O3x | 83.9 (10) | O3iii—Ga3—O2xi | 101.8 (8) |
O3ix—Ta—O3viii | 107.7 (12) | O3xxiii—Ga3—O2xxiv | 101.8 (8) |
O3x—Ta—O3viii | 85.7 (8) | O3iii—Ga3—O2xxiv | 108.0 (6) |
O3ix—Ta—O3 | 85.7 (8) | O2xi—Ga3—O2xxiv | 102.0 (12) |
O3x—Ta—O3 | 107.7 (12) | O3xxiii—Ga3—Taxxi | 34.5 (4) |
O3viii—Ta—O3 | 162.3 (10) | O3iii—Ga3—Taxxi | 109.6 (7) |
O3ix—Ta—O3xi | 85.7 (8) | O2xi—Ga3—Taxxi | 142.3 (5) |
O3x—Ta—O3xi | 162.3 (10) | O2xxiv—Ga3—Taxxi | 87.9 (5) |
O3viii—Ta—O3xi | 83.9 (10) | O3xxiii—Ga3—Ta | 109.6 (7) |
O3—Ta—O3xi | 85.7 (8) | O3iii—Ga3—Ta | 34.5 (4) |
O3ix—Ta—O3iii | 162.3 (10) | O2xi—Ga3—Ta | 87.9 (5) |
O3x—Ta—O3iii | 85.7 (8) | O2xxiv—Ga3—Ta | 142.3 (5) |
O3viii—Ta—O3iii | 85.7 (8) | Taxxi—Ga3—Ta | 106.34 (8) |
O3—Ta—O3iii | 83.9 (10) | Ga2xxv—O1—Laxxvi | 107 (2) |
O3xi—Ta—O3iii | 107.7 (12) | Ga2xxv—O1—Laxxvii | 110 (3) |
O3ix—Ta—Ga3xii | 98.1 (6) | Laxxvi—O1—Laxxvii | 110.1 (10) |
O3x—Ta—Ga3xii | 54.0 (6) | Ga2xxv—O1—Laxi | 108.8 (13) |
O3viii—Ta—Ga3xii | 31.9 (5) | Laxxvi—O1—Laxi | 109 (3) |
O3—Ta—Ga3xii | 160.3 (6) | Laxxvii—O1—Laxi | 111.7 (19) |
O3xi—Ta—Ga3xii | 113.8 (5) | Ga2—O2—Ga3ix | 121.3 (9) |
O3iii—Ta—Ga3xii | 87.2 (5) | Ga2—O2—Laxv | 104.8 (7) |
O3ix—Ta—Ga3x | 31.9 (5) | Ga3ix—O2—Laxv | 118.3 (7) |
O3x—Ta—Ga3x | 113.8 (5) | Ga2—O2—La | 91.5 (7) |
O3viii—Ta—Ga3x | 98.1 (6) | Ga3ix—O2—La | 113.1 (7) |
O3—Ta—Ga3x | 87.2 (5) | Laxv—O2—La | 103.5 (6) |
O3xi—Ta—Ga3x | 54.0 (6) | Ga3xiii—O3—Ta | 113.7 (8) |
O3iii—Ta—Ga3x | 160.3 (6) | Ga3xiii—O3—Ga1 | 113.7 (8) |
Ga3xii—Ta—Ga3x | 106.34 (8) | Ta—O3—Ga1 | 0.0 |
O3ix—Ta—Ga3ix | 113.8 (5) | Ga3xiii—O3—La | 136.6 (8) |
O3x—Ta—Ga3ix | 31.9 (5) | Ta—O3—La | 105.2 (7) |
O3viii—Ta—Ga3ix | 87.2 (5) | Ga1—O3—La | 105.2 (7) |
O3—Ta—Ga3ix | 98.1 (6) |
Symmetry codes: (i) y−1, x−1, −z; (ii) −x+y, −x+1, z; (iii) x−y, −y, −z; (iv) −y−1, x−y, z; (v) −x−1, −x+y, −z; (vi) x−y−1, −y, −z; (vii) x−1, y, z; (viii) −x, −x+y, −z; (ix) −y, x−y, z; (x) y, x, −z; (xi) −x+y, −x, z; (xii) y, x, −z+1; (xiii) −y, x−y, z−1; (xiv) x, y, z−1; (xv) −x+y−1, −x−1, z; (xvi) x−y−1, −y, −z+1; (xvii) −x, −x+y, −z+1; (xviii) y−1, x−1, −z+1; (xix) y−1, x, −z; (xx) −x+y−1, −x−1, z+1; (xxi) x, y, z+1; (xxii) y−1, x, −z+1; (xxiii) −x+y, −x, z+1; (xxiv) x−y, −y, −z+1; (xxv) y+1, x+1, −z+1; (xxvi) y+1, x+1, −z; (xxvii) x+1, y, z. |
Ga5.54La3O14Ta0.46 | V = 281.2 Å3 |
Mr = 1110.22 | Z = 1 |
?, ? | F(000) = 488 |
a = 8.022 Å | Dx = 6.556 Mg m−3 |
b = 8.022 Å | Ag Kα radiation, λ = 0.56000 Å |
c = 5.046 Å | µ = 15.15 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 22.9°, θmin = 3.2° |
426 measured reflections | h = −10→9 |
426 independent reflections | k = −11→11 |
426 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.047 | (Δ/σ)max = 2.591 |
wR(F2) = 0.143 | Δρmax = 2.44 e Å−3 |
S = 1.29 | Δρmin = −4.40 e Å−3 |
426 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.033 (9) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.07 (11) |
Ga5.54La3O14Ta0.46 | γ = 120° |
Mr = 1110.22 | V = 281.2 Å3 |
?, ? | Z = 1 |
a = 8.022 Å | Ag Kα radiation, λ = 0.56000 Å |
b = 8.022 Å | µ = 15.15 mm−1 |
c = 5.046 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
426 measured reflections | 426 reflections with I > 2σ(I) |
426 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.047 | (Δ/σ)max = 2.591 |
wR(F2) = 0.143 | Δρmax = 2.44 e Å−3 |
S = 1.29 | Δρmin = −4.40 e Å−3 |
426 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: 0.07 (11) |
0 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43218 (15) | 0.0000 | 0.0000 | 0.0095 (5) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0111 (6) | 0.50 |
Ta | 0.0000 | 0.0000 | 0.0000 | 0.0111 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | −0.5262 (5) | 0.0087 (7) | |
Ga3 | −0.2332 (3) | −0.2332 (3) | −0.5000 | 0.0125 (6) | |
O1 | −0.3333 | 0.3333 | 0.162 (3) | 0.017 (4) | |
O2 | −0.700 (4) | −0.151 (3) | 0.315 (3) | 0.045 (6) | |
O3 | −0.2170 (19) | −0.071 (3) | −0.241 (2) | 0.031 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0119 (6) | 0.0083 (6) | 0.0071 (7) | 0.0042 (3) | −0.0011 (2) | −0.0022 (4) |
Ga1 | 0.0123 (8) | 0.0123 (8) | 0.0087 (10) | 0.0062 (4) | 0.000 | 0.000 |
Ta | 0.0123 (8) | 0.0123 (8) | 0.0087 (10) | 0.0062 (4) | 0.000 | 0.000 |
Ga2 | 0.0102 (8) | 0.0102 (8) | 0.0057 (13) | 0.0051 (4) | 0.000 | 0.000 |
Ga3 | 0.0091 (8) | 0.0091 (8) | 0.0164 (12) | 0.0025 (9) | 0.0036 (4) | −0.0036 (4) |
O1 | 0.025 (7) | 0.025 (7) | 0.000 (8) | 0.013 (3) | 0.000 | 0.000 |
O2 | 0.072 (15) | 0.058 (12) | 0.037 (8) | 0.056 (13) | 0.034 (9) | 0.029 (9) |
O3 | 0.010 (5) | 0.061 (12) | 0.029 (7) | 0.023 (6) | −0.016 (6) | −0.040 (8) |
La—O3i | 2.403 (11) | Ta—Ga3v | 3.1410 (16) |
La—O3 | 2.403 (11) | Ta—Ga3xi | 3.1411 (16) |
La—O2i | 2.45 (2) | Ta—Ga3xii | 3.1411 (16) |
La—O2 | 2.45 (2) | Ta—Ga3 | 3.1411 (16) |
La—O1ii | 2.516 (6) | Ta—Ga3x | 3.1411 (16) |
La—O1 | 2.516 (6) | Ta—Ga3ix | 3.1411 (16) |
La—O2iii | 2.82 (2) | Ga2—O2xiii | 1.800 (17) |
La—O2iv | 2.82 (2) | Ga2—O2xiv | 1.801 (17) |
La—Ga2v | 3.3725 (19) | Ga2—O2xv | 1.801 (17) |
La—Ga2vi | 3.3726 (19) | Ga2—O1ii | 1.836 (18) |
La—Ga1 | 3.4669 (12) | Ga2—Laxvi | 3.3725 (19) |
La—Ta | 3.4669 (12) | Ga2—Laxv | 3.3725 (19) |
Ga1—O3vii | 1.959 (11) | Ga2—Laxiv | 3.3726 (19) |
Ga1—O3viii | 1.959 (11) | Ga2—Laii | 3.5650 (19) |
Ga1—O3 | 1.960 (11) | Ga2—Laiii | 3.5650 (19) |
Ga1—O3i | 1.960 (11) | Ga3—O3 | 1.800 (13) |
Ga1—O3ix | 1.960 (11) | Ga3—O3xvii | 1.800 (13) |
Ga1—O3x | 1.960 (11) | Ga3—O2xv | 1.812 (18) |
Ga1—Lavii | 3.4669 (12) | Ga3—O2xviii | 1.812 (18) |
Ga1—Laix | 3.4670 (12) | Ga3—Taxiv | 3.1411 (16) |
Ta—O3vii | 1.959 (11) | O1—Ga2iv | 1.836 (18) |
Ta—O3viii | 1.959 (11) | O1—Laxix | 2.516 (6) |
Ta—O3 | 1.960 (11) | O1—Laiv | 2.516 (6) |
Ta—O3i | 1.960 (11) | O2—Ga2v | 1.801 (17) |
Ta—O3ix | 1.960 (11) | O2—Ga3xx | 1.812 (18) |
Ta—O3x | 1.960 (11) | O2—Laii | 2.82 (2) |
O3i—La—O3 | 66.3 (5) | O3vii—Ta—Ga3xi | 53.9 (5) |
O3i—La—O2i | 140.0 (6) | O3viii—Ta—Ga3xi | 31.8 (4) |
O3—La—O2i | 106.7 (6) | O3—Ta—Ga3xi | 160.1 (5) |
O3i—La—O2 | 106.7 (6) | O3i—Ta—Ga3xi | 86.8 (3) |
O3—La—O2 | 140.0 (6) | O3ix—Ta—Ga3xi | 114.1 (4) |
O2i—La—O2 | 102.0 (9) | O3x—Ta—Ga3xi | 98.4 (5) |
O3i—La—O1ii | 122.4 (5) | Ga3v—Ta—Ga3xi | 62.11 (7) |
O3—La—O1ii | 80.0 (4) | O3vii—Ta—Ga3xii | 86.8 (3) |
O2i—La—O1ii | 92.7 (5) | O3viii—Ta—Ga3xii | 53.9 (5) |
O2—La—O1ii | 71.4 (5) | O3—Ta—Ga3xii | 114.1 (4) |
O3i—La—O1 | 80.0 (4) | O3i—Ta—Ga3xii | 31.8 (4) |
O3—La—O1 | 122.4 (5) | O3ix—Ta—Ga3xii | 98.4 (5) |
O2i—La—O1 | 71.4 (5) | O3x—Ta—Ga3xii | 160.1 (5) |
O2—La—O1 | 92.7 (5) | Ga3v—Ta—Ga3xii | 62.11 (7) |
O1ii—La—O1 | 155.02 (8) | Ga3xi—Ta—Ga3xii | 62.11 (7) |
O3i—La—O2iii | 63.7 (7) | O3vii—Ta—Ga3 | 98.4 (5) |
O3—La—O2iii | 79.6 (5) | O3viii—Ta—Ga3 | 160.1 (5) |
O2i—La—O2iii | 156.2 (3) | O3—Ta—Ga3 | 31.8 (4) |
O2—La—O2iii | 63.5 (8) | O3i—Ta—Ga3 | 114.1 (4) |
O1ii—La—O2iii | 65.4 (5) | O3ix—Ta—Ga3 | 86.8 (3) |
O1—La—O2iii | 125.3 (5) | O3x—Ta—Ga3 | 53.9 (5) |
O3i—La—O2iv | 79.6 (5) | Ga3v—Ta—Ga3 | 106.88 (8) |
O3—La—O2iv | 63.7 (7) | Ga3xi—Ta—Ga3 | 145.34 (3) |
O2i—La—O2iv | 63.5 (8) | Ga3xii—Ta—Ga3 | 145.34 (3) |
O2—La—O2iv | 156.2 (3) | O3vii—Ta—Ga3x | 114.1 (4) |
O1ii—La—O2iv | 125.3 (5) | O3viii—Ta—Ga3x | 98.4 (5) |
O1—La—O2iv | 65.4 (5) | O3—Ta—Ga3x | 86.8 (3) |
O2iii—La—O2iv | 136.3 (7) | O3i—Ta—Ga3x | 160.1 (5) |
O3i—La—Ga2v | 85.3 (4) | O3ix—Ta—Ga3x | 53.9 (5) |
O3—La—Ga2v | 110.6 (4) | O3x—Ta—Ga3x | 31.8 (4) |
O2i—La—Ga2v | 130.7 (4) | Ga3v—Ta—Ga3x | 145.35 (3) |
O2—La—Ga2v | 31.2 (4) | Ga3xi—Ta—Ga3x | 106.88 (8) |
O1ii—La—Ga2v | 64.1 (4) | Ga3xii—Ta—Ga3x | 145.34 (3) |
O1—La—Ga2v | 111.5 (4) | Ga3—Ta—Ga3x | 62.11 (7) |
O2iii—La—Ga2v | 32.3 (3) | O3vii—Ta—Ga3ix | 160.1 (5) |
O2iv—La—Ga2v | 164.9 (3) | O3viii—Ta—Ga3ix | 114.1 (4) |
O3i—La—Ga2vi | 110.6 (4) | O3—Ta—Ga3ix | 53.9 (5) |
O3—La—Ga2vi | 85.3 (4) | O3i—Ta—Ga3ix | 98.4 (5) |
O2i—La—Ga2vi | 31.2 (4) | O3ix—Ta—Ga3ix | 31.8 (4) |
O2—La—Ga2vi | 130.7 (4) | O3x—Ta—Ga3ix | 86.8 (3) |
O1ii—La—Ga2vi | 111.5 (4) | Ga3v—Ta—Ga3ix | 145.34 (3) |
O1—La—Ga2vi | 64.1 (4) | Ga3xi—Ta—Ga3ix | 145.34 (3) |
O2iii—La—Ga2vi | 164.9 (3) | Ga3xii—Ta—Ga3ix | 106.88 (8) |
O2iv—La—Ga2vi | 32.3 (3) | Ga3—Ta—Ga3ix | 62.11 (7) |
Ga2v—La—Ga2vi | 161.43 (4) | Ga3x—Ta—Ga3ix | 62.11 (7) |
O3i—La—Ga1 | 33.1 (2) | O2xiii—Ga2—O2xiv | 101.6 (7) |
O3—La—Ga1 | 33.1 (2) | O2xiii—Ga2—O2xv | 101.6 (7) |
O2i—La—Ga1 | 129.0 (5) | O2xiv—Ga2—O2xv | 101.6 (7) |
O2—La—Ga1 | 129.0 (5) | O2xiii—Ga2—O1ii | 116.5 (5) |
O1ii—La—Ga1 | 102.49 (4) | O2xiv—Ga2—O1ii | 116.5 (5) |
O1—La—Ga1 | 102.49 (4) | O2xv—Ga2—O1ii | 116.5 (5) |
O2iii—La—Ga1 | 68.2 (4) | O2xiii—Ga2—Laxvi | 44.8 (7) |
O2iv—La—Ga1 | 68.2 (4) | O2xiv—Ga2—Laxvi | 56.9 (8) |
Ga2v—La—Ga1 | 99.28 (2) | O2xv—Ga2—Laxvi | 107.9 (5) |
Ga2vi—La—Ga1 | 99.28 (2) | O1ii—Ga2—Laxvi | 135.14 (3) |
O3i—La—Ta | 33.1 (2) | O2xiii—Ga2—Laxv | 56.9 (8) |
O3—La—Ta | 33.1 (2) | O2xiv—Ga2—Laxv | 107.9 (5) |
O2i—La—Ta | 129.0 (5) | O2xv—Ga2—Laxv | 44.8 (7) |
O2—La—Ta | 129.0 (5) | O1ii—Ga2—Laxv | 135.14 (3) |
O1ii—La—Ta | 102.49 (4) | Laxvi—Ga2—Laxv | 75.30 (5) |
O1—La—Ta | 102.49 (4) | O2xiii—Ga2—Laxiv | 107.9 (5) |
O2iii—La—Ta | 68.2 (4) | O2xiv—Ga2—Laxiv | 44.8 (7) |
O2iv—La—Ta | 68.2 (4) | O2xv—Ga2—Laxiv | 56.9 (8) |
Ga2v—La—Ta | 99.28 (2) | O1ii—Ga2—Laxiv | 135.14 (3) |
Ga2vi—La—Ta | 99.28 (2) | Laxvi—Ga2—Laxiv | 75.30 (5) |
Ga1—La—Ta | 0.0 | Laxv—Ga2—Laxiv | 75.30 (5) |
O3vii—Ga1—O3viii | 85.5 (5) | O2xiii—Ga2—Laii | 87.7 (7) |
O3vii—Ga1—O3 | 107.6 (11) | O2xiv—Ga2—Laii | 96.6 (6) |
O3viii—Ga1—O3 | 162.5 (11) | O2xv—Ga2—Laii | 157.3 (6) |
O3vii—Ga1—O3i | 85.5 (5) | O1ii—Ga2—Laii | 41.86 (3) |
O3viii—Ga1—O3i | 85.5 (5) | Laxvi—Ga2—Laii | 93.287 (8) |
O3—Ga1—O3i | 84.2 (6) | Laxv—Ga2—Laii | 139.757 (5) |
O3vii—Ga1—O3ix | 162.5 (11) | Laxiv—Ga2—Laii | 139.756 (5) |
O3viii—Ga1—O3ix | 84.2 (6) | O2xiii—Ga2—Laiii | 96.6 (6) |
O3—Ga1—O3ix | 85.5 (5) | O2xiv—Ga2—Laiii | 157.3 (6) |
O3i—Ga1—O3ix | 107.6 (11) | O2xv—Ga2—Laiii | 87.7 (7) |
O3vii—Ga1—O3x | 84.2 (6) | O1ii—Ga2—Laiii | 41.85 (3) |
O3viii—Ga1—O3x | 107.6 (11) | Laxvi—Ga2—Laiii | 139.757 (5) |
O3—Ga1—O3x | 85.5 (5) | Laxv—Ga2—Laiii | 93.287 (7) |
O3i—Ga1—O3x | 162.5 (11) | Laxiv—Ga2—Laiii | 139.756 (5) |
O3ix—Ga1—O3x | 85.5 (5) | Laii—Ga2—Laiii | 70.60 (5) |
O3vii—Ga1—La | 98.7 (5) | O2xiii—Ga2—La | 157.3 (6) |
O3viii—Ga1—La | 126.2 (6) | O2xiv—Ga2—La | 87.7 (7) |
O3—Ga1—La | 42.1 (3) | O2xv—Ga2—La | 96.6 (6) |
O3i—Ga1—La | 42.1 (3) | O1ii—Ga2—La | 41.86 (3) |
O3ix—Ga1—La | 98.7 (5) | Laxvi—Ga2—La | 139.757 (5) |
O3x—Ga1—La | 126.2 (6) | Laxv—Ga2—La | 139.756 (5) |
O3vii—Ga1—Lavii | 42.1 (3) | Laxiv—Ga2—La | 93.287 (8) |
O3viii—Ga1—Lavii | 98.7 (5) | Laii—Ga2—La | 70.60 (5) |
O3—Ga1—Lavii | 98.7 (5) | Laiii—Ga2—La | 70.60 (5) |
O3i—Ga1—Lavii | 126.2 (6) | O3—Ga3—O3xvii | 133.2 (10) |
O3ix—Ga1—Lavii | 126.2 (6) | O3—Ga3—O2xv | 107.5 (7) |
O3x—Ga1—Lavii | 42.1 (3) | O3xvii—Ga3—O2xv | 101.6 (7) |
La—Ga1—Lavii | 120.0 | O3—Ga3—O2xviii | 101.6 (7) |
O3vii—Ga1—Laix | 126.2 (6) | O3xvii—Ga3—O2xviii | 107.5 (7) |
O3viii—Ga1—Laix | 42.1 (3) | O2xv—Ga3—O2xviii | 101.7 (16) |
O3—Ga1—Laix | 126.2 (6) | O3—Ga3—Ta | 35.0 (4) |
O3i—Ga1—Laix | 98.7 (5) | O3xvii—Ga3—Ta | 110.3 (6) |
O3ix—Ga1—Laix | 42.1 (3) | O2xv—Ga3—Ta | 142.2 (6) |
O3x—Ga1—Laix | 98.7 (5) | O2xviii—Ga3—Ta | 87.8 (6) |
La—Ga1—Laix | 120.0 | O3—Ga3—Taxiv | 110.3 (6) |
Lavii—Ga1—Laix | 120.0 | O3xvii—Ga3—Taxiv | 35.0 (4) |
O3vii—Ta—O3viii | 85.5 (5) | O2xv—Ga3—Taxiv | 87.8 (6) |
O3vii—Ta—O3 | 107.6 (11) | O2xviii—Ga3—Taxiv | 142.2 (6) |
O3viii—Ta—O3 | 162.5 (11) | Ta—Ga3—Taxiv | 106.88 (8) |
O3vii—Ta—O3i | 85.5 (5) | Ga2iv—O1—La | 109.0 (4) |
O3viii—Ta—O3i | 85.5 (5) | Ga2iv—O1—Laxix | 109.0 (4) |
O3—Ta—O3i | 84.2 (6) | La—O1—Laxix | 109.9 (4) |
O3vii—Ta—O3ix | 162.5 (11) | Ga2iv—O1—Laiv | 109.0 (4) |
O3viii—Ta—O3ix | 84.2 (6) | La—O1—Laiv | 109.9 (4) |
O3—Ta—O3ix | 85.5 (5) | Laxix—O1—Laiv | 109.9 (4) |
O3i—Ta—O3ix | 107.6 (11) | Ga2v—O2—Ga3xx | 121.8 (9) |
O3vii—Ta—O3x | 84.2 (6) | Ga2v—O2—La | 104.0 (10) |
O3viii—Ta—O3x | 107.6 (11) | Ga3xx—O2—La | 118.9 (9) |
O3—Ta—O3x | 85.5 (5) | Ga2v—O2—Laii | 90.9 (8) |
O3i—Ta—O3x | 162.5 (11) | Ga3xx—O2—Laii | 113.8 (11) |
O3ix—Ta—O3x | 85.5 (5) | La—O2—Laii | 102.5 (6) |
O3vii—Ta—Ga3v | 31.8 (4) | Ga3—O3—Ta | 113.3 (7) |
O3viii—Ta—Ga3v | 86.8 (3) | Ga3—O3—Ga1 | 113.3 (7) |
O3—Ta—Ga3v | 98.4 (5) | Ta—O3—Ga1 | 0.0 |
O3i—Ta—Ga3v | 53.9 (5) | Ga3—O3—La | 137.5 (7) |
O3ix—Ta—Ga3v | 160.1 (5) | Ta—O3—La | 104.8 (4) |
O3x—Ta—Ga3v | 114.1 (4) | Ga1—O3—La | 104.8 (4) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x−1, z; (iv) y, x+1, −z; (v) x, y, z+1; (vi) y, x+1, −z−1; (vii) y, x, −z; (viii) −x, −x+y, −z; (ix) −x+y, −x, z; (x) −y, x−y, z; (xi) −y, x−y, z+1; (xii) −x+y, −x, z+1; (xiii) −y−1, x−y, z−1; (xiv) x, y, z−1; (xv) −x+y−1, −x−1, z−1; (xvi) y−1, x, −z−1; (xvii) y, x, −z−1; (xviii) −x−1, −x+y−1, −z; (xix) −x+y−1, −x, z; (xx) −y−1, x−y, z+1. |
Ga5.50La3Nb0.50O14 | V = 281.5 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.024 Å | Dx = 6.316 Mg m−3 |
b = 8.024 Å | ? radiation, λ = 0.54920 Å |
c = 5.049 Å | µ = 14.34 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 35.2°, θmin = 3.9° |
656 measured reflections | h = −12→12 |
656 independent reflections | k = −12→11 |
653 reflections with I > 2σ(I) | l = −8→8 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.038 | (Δ/σ)max < 0.001 |
wR(F2) = 0.107 | Δρmax = 2.07 e Å−3 |
S = 0.89 | Δρmin = −2.08 e Å−3 |
656 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
39 parameters | Extinction coefficient: 0.014 (5) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.01 (7) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 281.5 Å3 |
?, ? | Z = 1 |
a = 8.024 Å | ? radiation, λ = 0.54920 Å |
b = 8.024 Å | µ = 14.34 mm−1 |
c = 5.049 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
656 measured reflections | 653 reflections with I > 2σ(I) |
656 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.038 | 0 restraints |
wR(F2) = 0.107 | Δρmax = 2.07 e Å−3 |
S = 0.89 | Δρmin = −2.08 e Å−3 |
656 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
39 parameters | Absolute structure parameter: −0.01 (7) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | 0.43162 (8) | 0.0000 | 0.0000 | 0.00945 (17) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0120 (4) | 0.50 |
Ga2 | 0.6667 | 0.3333 | 0.4748 (4) | 0.0088 (3) | |
Ga3 | 0.76729 (16) | 0.0000 | 0.5000 | 0.0107 (3) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0120 (4) | 0.50 |
O1 | 0.6667 | 0.3333 | −0.173 (3) | 0.014 (2) | |
O2 | 0.694 (2) | 0.1477 (16) | 0.311 (3) | 0.048 (4) | |
O3 | 0.2180 (11) | 0.0714 (15) | −0.240 (3) | 0.038 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0117 (2) | 0.0077 (3) | 0.0076 (3) | 0.00386 (13) | 0.00095 (11) | 0.0019 (2) |
Ga1 | 0.0117 (5) | 0.0117 (5) | 0.0126 (13) | 0.0059 (2) | 0.000 | 0.000 |
Ga2 | 0.0100 (4) | 0.0100 (4) | 0.0062 (9) | 0.00501 (18) | 0.000 | 0.000 |
Ga3 | 0.0080 (3) | 0.0106 (5) | 0.0145 (8) | 0.0053 (2) | −0.0031 (2) | −0.0062 (4) |
Nb | 0.0117 (5) | 0.0117 (5) | 0.0126 (13) | 0.0059 (2) | 0.000 | 0.000 |
O1 | 0.020 (3) | 0.020 (3) | 0.002 (7) | 0.0101 (16) | 0.000 | 0.000 |
O2 | 0.084 (9) | 0.046 (7) | 0.043 (9) | 0.055 (7) | −0.045 (7) | −0.034 (6) |
O3 | 0.015 (3) | 0.057 (6) | 0.053 (8) | 0.026 (3) | 0.020 (4) | 0.045 (6) |
La—O3i | 2.392 (9) | O2—O3xi | 3.36 (2) |
La—O3 | 2.392 (9) | O2—O1ii | 3.549 (11) |
La—O2 | 2.410 (11) | O2—Nbxix | 3.575 (13) |
La—O2i | 2.410 (11) | O2—Ga1xix | 3.575 (13) |
La—O1 | 2.535 (5) | O2—Ga2xxiv | 3.644 (15) |
La—O1ii | 2.535 (5) | O2—O2i | 3.75 (2) |
La—O2ii | 2.842 (17) | O2—O3i | 3.848 (15) |
La—O2iii | 2.842 (17) | O2—Lax | 3.933 (17) |
La—Ga2 | 3.3784 (14) | O2—Ga3xliv | 4.134 (12) |
La—Ga2ii | 3.3784 (14) | O2—Ga3iii | 4.199 (13) |
La—Ga1 | 3.4632 (6) | O2—O3x | 4.218 (19) |
La—Nb | 3.4632 (6) | O2—Laxv | 4.211 (11) |
Ga1—O3 | 1.964 (9) | O2—Laiii | 4.276 (11) |
Ga1—O3iv | 1.964 (9) | O2—Ga3xxvi | 4.381 (14) |
Ga1—O3v | 1.964 (9) | O2—Ga3xv | 4.410 (10) |
Ga1—O3vi | 1.964 (9) | O2—O3xviii | 4.373 (19) |
Ga1—O3i | 1.964 (9) | O2—O3 | 4.515 (16) |
Ga1—O3vii | 1.964 (9) | O2—Ga2xxvi | 4.517 (15) |
Ga1—Laiv | 3.4631 (6) | O2—O2xxiv | 4.492 (13) |
Ga1—Lavi | 3.4631 (6) | O2—O2xv | 4.492 (13) |
Ga1—O2viii | 3.575 (13) | O2—Laxl | 4.515 (9) |
Ga1—O2ix | 3.575 (13) | O2—O2xlv | 4.66 (2) |
Ga1—O2ii | 3.575 (13) | O2—O3xl | 4.660 (15) |
Ga2—O1x | 1.780 (14) | O2—O1xii | 4.771 (15) |
Ga2—O2xi | 1.813 (10) | O2—Ga1xx | 4.737 (12) |
Ga2—O2iii | 1.813 (10) | O2—Nbxx | 4.737 (12) |
Ga2—O2 | 1.813 (10) | O2—O3xxi | 4.771 (14) |
Ga2—O1 | 3.269 (14) | O2—Ga2xv | 4.842 (12) |
Ga2—Laxii | 3.3784 (14) | O2—Ga3xlvi | 4.871 (10) |
Ga2—Laiii | 3.3784 (14) | O2—Ga3xxiv | 4.926 (15) |
Ga2—O3xiii | 3.447 (8) | O2—O2xxvi | 5.0490 |
Ga2—O3xiv | 3.447 (8) | O2—O2x | 5.0490 |
Ga2—O3x | 3.447 (8) | O2—O3xiv | 5.117 (12) |
Ga2—Laxv | 3.5633 (15) | O2—O2ii | 5.133 (18) |
Ga3—O3xvi | 1.805 (9) | O2—O2xii | 5.133 (18) |
Ga3—O3xiii | 1.805 (9) | O2—O3xx | 5.073 (14) |
Ga3—O2xvii | 1.831 (12) | O2—O2xlvii | 5.20 (2) |
Ga3—O2 | 1.832 (12) | O2—O2xli | 5.20 (2) |
Ga3—O3xii | 2.542 (13) | O2—O2xxix | 5.28 (3) |
Ga3—O3xviii | 2.543 (13) | O2—Laxiv | 5.286 (12) |
Ga3—Nbxix | 3.1400 (7) | O2—Ga2ii | 5.276 (10) |
Ga3—Nbxx | 3.1400 (7) | O2—O3vi | 5.315 (16) |
Ga3—O1ii | 3.563 (6) | O2—O3iii | 5.364 (19) |
Ga3—O1x | 3.563 (6) | O2—O3xix | 5.323 (18) |
Ga3—O3xxi | 3.613 (9) | O2—O3ix | 5.357 (14) |
Ga3—O3xx | 3.613 (9) | O2—O3xxxiv | 5.461 (16) |
Nb—O3 | 1.964 (9) | O2—O3xlvii | 5.456 (18) |
Nb—O3iv | 1.964 (9) | O2—O3xv | 5.459 (15) |
Nb—O3v | 1.964 (9) | O2—Laxviii | 5.481 (14) |
Nb—O3vi | 1.964 (9) | O2—O2xlviii | 5.565 (19) |
Nb—O3i | 1.964 (9) | O2—O2xliv | 5.565 (19) |
Nb—O3vii | 1.964 (9) | O2—O1xxiv | 5.57 (2) |
Nb—Ga3ii | 3.1399 (7) | O2—Ga3xxxv | 5.738 (17) |
Nb—Ga3xxii | 3.1399 (7) | O2—O2xvi | 5.764 (16) |
Nb—Ga3xxiii | 3.1399 (7) | O2—O2ix | 5.764 (16) |
Nb—Ga3iii | 3.1400 (7) | O2—O2xxiii | 5.770 (8) |
Nb—Ga3xxiv | 3.1400 (7) | O2—O2xxvii | 5.770 (8) |
Nb—Ga3xxv | 3.1400 (7) | O2—O2xiv | 5.770 (8) |
O1—Ga2xxvi | 1.780 (14) | O2—O2xiii | 5.770 (8) |
O1—Laxii | 2.535 (5) | O2—Laii | 5.874 (11) |
O1—Laiii | 2.535 (5) | O2—O3xvii | 6.059 (18) |
O1—O2 | 2.924 (19) | O2—O2xlix | 6.03 (2) |
O1—O2xi | 2.924 (19) | O2—O2xl | 6.03 (2) |
O1—O2iii | 2.924 (19) | O2—O3xxxvii | 6.077 (16) |
O1—O2xxvi | 3.067 (18) | O2—O3xxxi | 6.08 (2) |
O1—O2xxiii | 3.067 (18) | O2—O1vi | 6.187 (10) |
O1—O2xxvii | 3.067 (18) | O3—Ga3xxiii | 1.805 (9) |
O1—O3xi | 3.151 (9) | O3—Ga3ii | 2.542 (13) |
O1—O3iii | 3.151 (9) | O3—O3i | 2.62 (2) |
O1—O3 | 3.151 (9) | O3—O3v | 2.675 (13) |
O1—Ga3xxvi | 3.563 (6) | O3—O3iv | 2.675 (13) |
O1—Ga3xii | 3.563 (6) | O3—O2ix | 2.803 (12) |
O1—Ga3xxiii | 3.563 (6) | O3—O2ii | 2.809 (19) |
O1—O2i | 3.549 (11) | O3—O3xxxii | 2.80 (3) |
O1—O2xii | 3.549 (11) | O3—O2xxiii | 2.948 (15) |
O1—O2ix | 3.549 (11) | O3—O3vi | 3.17 (2) |
O1—O3xii | 4.330 (10) | O3—O2iii | 3.36 (2) |
O1—O3i | 4.330 (10) | O3—O3xxxviii | 3.32 (2) |
O1—O3ix | 4.330 (10) | O3—Ga2xxvi | 3.447 (8) |
O1—Ga3xv | 4.636 (10) | O3—Ga3xxii | 3.613 (9) |
O1—Ga3iii | 4.636 (10) | O3—Laiii | 3.751 (12) |
O1—Nbxix | 4.714 (3) | O3—O2i | 3.848 (15) |
O1—Ga1xix | 4.714 (3) | O3—O3vii | 3.881 (18) |
O1—Nbxxviii | 4.714 (3) | O3—Ga3iii | 3.938 (14) |
O1—Ga1xxviii | 4.714 (3) | O3—Ga2ii | 3.976 (11) |
O1—O2ii | 4.771 (15) | O3—O3l | 4.01 (2) |
O1—O2xxix | 4.771 (15) | O3—Nbxxvi | 4.135 (13) |
O1—O2xxx | 4.771 (15) | O3—Ga1xxvi | 4.135 (13) |
O1—Laxxvi | 4.808 (12) | O3—O2xxvi | 4.218 (19) |
O1—Laxxxi | 4.808 (12) | O3—Lavi | 4.236 (10) |
O1—Laxxiii | 4.808 (12) | O3—Ga3xxiv | 4.326 (10) |
O1—O3xxxii | 4.816 (15) | O3—O1ii | 4.330 (10) |
O1—O3xxxi | 4.816 (15) | O3—Laxxvi | 4.355 (12) |
O1—O3xxxiii | 4.816 (15) | O3—O2li | 4.373 (19) |
O1—O3xxxiv | 4.857 (14) | O3—Ga2vi | 4.544 (9) |
O1—O3xvi | 4.857 (14) | O3—O2xlix | 4.660 (15) |
O1—O3vi | 4.857 (14) | O3—Laii | 4.680 (9) |
O1—Ga2vi | 4.877 (4) | O3—O2viii | 4.771 (14) |
O1—Ga2ii | 4.877 (4) | O3—O1xlii | 4.816 (15) |
O1—Ga2xii | 4.877 (4) | O3—O1vi | 4.857 (14) |
O1—O1vi | 4.949 (10) | O3—Ga3xxvi | 4.899 (8) |
O1—O1xii | 4.949 (10) | O3—Laiv | 4.888 (8) |
O1—O1ii | 4.949 (10) | O3—Ga3xxv | 5.030 (10) |
O1—O1x | 5.0490 | O3—O3x | 5.0490 |
O1—O1xxvi | 5.0490 | O3—O3xxvi | 5.0490 |
O1—Ga3ii | 5.261 (4) | O3—O2xxvii | 5.117 (12) |
O1—Ga3xxxv | 5.261 (4) | O3—O2xxii | 5.073 (14) |
O1—Ga3xxxvi | 5.261 (4) | O3—Laxxiii | 5.226 (9) |
O1—O3xxxvii | 5.295 (11) | O3—O1xxxviii | 5.295 (11) |
O1—O3xxxviii | 5.295 (11) | O3—O2vi | 5.315 (16) |
O1—O3xxxix | 5.295 (11) | O3—O2xi | 5.364 (19) |
O1—O3xl | 5.344 (9) | O3—O2xxv | 5.323 (18) |
O1—O3xxviii | 5.344 (9) | O3—O2xvi | 5.357 (14) |
O1—O3v | 5.344 (9) | O3—O1lii | 5.344 (9) |
O1—O2xv | 5.57 (2) | O3—O3iii | 5.425 (14) |
O1—O2xvii | 5.57 (2) | O3—O3xi | 5.425 (14) |
O1—O2xli | 5.57 (2) | O3—Ga2xxiv | 5.417 (9) |
O1—O1xxxviii | 5.691 (16) | O3—O2xxx | 5.461 (16) |
O1—O1xlii | 5.691 (16) | O3—O2xli | 5.456 (18) |
O1—O1xxxi | 5.691 (16) | O3—O2xxiv | 5.459 (15) |
O1—O3xiii | 5.654 (16) | O3—Ga2liii | 5.523 (11) |
O1—O3xiv | 5.654 (16) | O3—Laxii | 5.573 (9) |
O1—O3x | 5.654 (16) | O3—Laxxxviii | 5.584 (9) |
O1—O3xix | 5.779 (8) | O3—O1xxvi | 5.654 (16) |
O1—O3iv | 5.779 (8) | O3—O3liv | 5.714 (6) |
O1—O3xliii | 5.779 (8) | O3—O3lv | 5.714 (6) |
O1—Laxxviii | 5.849 (2) | O3—O3lvi | 5.714 (6) |
O1—Laxl | 5.849 (2) | O3—O3lvii | 5.714 (6) |
O1—Lavi | 5.849 (2) | O3—O1xxv | 5.779 (8) |
O1—O2xvi | 6.187 (10) | O3—Laxlii | 5.928 (13) |
O1—O2xxxiv | 6.187 (10) | O3—O2xvii | 6.059 (18) |
O1—O2vi | 6.187 (10) | O3—O3ix | 6.111 (16) |
O1—O3xxvi | 6.235 (18) | O3—O3xvi | 6.111 (16) |
O2—O2iii | 2.792 (16) | O3—Laxl | 6.084 (8) |
O2—O2xi | 2.792 (16) | O3—O2xxxiii | 6.077 (16) |
O2—O3xvi | 2.803 (12) | O3—O2xlii | 6.08 (2) |
O2—Laxii | 2.842 (17) | O3—Lalv | 6.094 (12) |
O2—O3xii | 2.809 (19) | O3—Laxxv | 6.164 (8) |
O2—O2xvii | 2.81 (3) | O3—O3xxxiii | 6.191 (13) |
O2—O3xiii | 2.948 (15) | O3—O3xxxvii | 6.192 (13) |
O2—O1x | 3.067 (18) |
Symmetry codes: (i) x−y, −y, −z; (ii) y, x−1, −z; (iii) −x+y+1, −x+1, z; (iv) −x+y, −x, z; (v) −y, x−y, z; (vi) y, x, −z; (vii) −x, −x+y, −z; (viii) x−y−1, −y, −z; (ix) −x+1, −x+y+1, −z; (x) x, y, z+1; (xi) −y+1, x−y, z; (xii) y+1, x, −z; (xiii) −y+1, x−y, z+1; (xiv) −x+y+1, −x+1, z+1; (xv) y+1, x, −z+1; (xvi) −x+1, −x+y, −z; (xvii) x−y, −y, −z+1; (xviii) −x+y+1, −x, z+1; (xix) x+1, y, z; (xx) x+1, y, z+1; (xxi) x−y+1, −y, −z; (xxii) x−1, y, z−1; (xxiii) −x+y+1, −x+1, z−1; (xxiv) y, x−1, −z+1; (xxv) x−1, y, z; (xxvi) x, y, z−1; (xxvii) −y+1, x−y, z−1; (xxviii) x+1, y+1, z; (xxix) −x+2, −x+y+1, −z; (xxx) x−y, −y+1, −z; (xxxi) y+1, x, −z−1; (xxxii) x−y, −y, −z−1; (xxxiii) −x+1, −x+y+1, −z−1; (xxxiv) x−y+1, −y+1, −z; (xxxv) −x+y+2, −x+1, z−1; (xxxvi) x, y+1, z−1; (xxxvii) −x+1, −x+y, −z−1; (xxxviii) y, x, −z−1; (xxxix) x−y+1, −y+1, −z−1; (xl) −x+y+1, −x, z; (xli) −x+1, −x+y+1, −z+1; (xlii) y, x−1, −z−1; (xliii) −y+1, x−y+1, z; (xliv) −x+y+2, −x+1, z; (xlv) −x+2, −x+y+1, −z+1; (xlvi) y+1, x−1, −z+1; (xlvii) −x+1, −x+y, −z+1; (xlviii) −y+1, x−y−1, z; (xlix) −y, x−y−1, z; (l) −x, −x+y, −z−1; (li) −y, x−y−1, z−1; (lii) x−1, y−1, z; (liii) x−1, y−1, z−1; (liv) −y, x−y, z−1; (lv) −x+y, −x, z−1; (lvi) −y, x−y, z+1; (lvii) −x+y, −x, z+1. |
Ga5.50La3Nb0.50O14 | V = 280.7 Å3 |
Mr = 1070.65 | Z = 1 |
?, ? | F(000) = 474 |
a = 8.014 Å | Dx = 6.335 Mg m−3 |
b = 8.014 Å | ? radiation, λ = 0.54920 Å |
c = 5.046 Å | µ = 14.38 mm−1 |
α = 90° | T = 293 K |
β = 90° | × × mm |
γ = 120° |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 25.5°, θmin = 2.3° |
456 measured reflections | h = −12→11 |
456 independent reflections | k = −8→8 |
454 reflections with I > 2σ(I) | l = −6→6 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.112 | (Δ/σ)max < 0.001 |
S = 0.97 | Δρmax = 1.48 e Å−3 |
456 reflections | Δρmin = −1.75 e Å−3 |
38 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
0 restraints | Absolute structure parameter: 0.09 (9) |
Ga5.50La3Nb0.50O14 | γ = 120° |
Mr = 1070.65 | V = 280.7 Å3 |
?, ? | Z = 1 |
a = 8.014 Å | ? radiation, λ = 0.54920 Å |
b = 8.014 Å | µ = 14.38 mm−1 |
c = 5.046 Å | T = 293 K |
α = 90° | × × mm |
β = 90° |
456 measured reflections | 454 reflections with I > 2σ(I) |
456 independent reflections | Rint = 0.000 |
R[F2 > 2σ(F2)] = 0.041 | 0 restraints |
wR(F2) = 0.112 | Δρmax = 1.48 e Å−3 |
S = 0.97 | Δρmin = −1.75 e Å−3 |
456 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
38 parameters | Absolute structure parameter: 0.09 (9) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La | −0.43207 (11) | 0.0000 | 0.0000 | 0.0114 (3) | |
Ga1 | 0.0000 | 0.0000 | 0.0000 | 0.0131 (6) | 0.50 |
Ga2 | −0.6667 | −0.3333 | −0.5250 (5) | 0.0092 (4) | |
Ga3 | −0.7672 (2) | 0.0000 | −0.5000 | 0.0111 (4) | |
Nb | 0.0000 | 0.0000 | 0.0000 | 0.0131 (6) | 0.50 |
O1 | −0.3333 | 0.3333 | 0.171 (3) | 0.012 (2) | |
O3 | −0.2196 (13) | −0.0719 (18) | −0.240 (3) | 0.039 (4) | |
O2 | −0.695 (2) | −0.1488 (18) | 0.309 (3) | 0.049 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0124 (3) | 0.0084 (4) | 0.0122 (6) | 0.00421 (18) | −0.00091 (16) | −0.0018 (3) |
Ga1 | 0.0124 (7) | 0.0124 (7) | 0.0144 (15) | 0.0062 (3) | 0.000 | 0.000 |
Ga2 | 0.0113 (6) | 0.0113 (6) | 0.0051 (11) | 0.0057 (3) | 0.000 | 0.000 |
Ga3 | 0.0098 (5) | 0.0122 (7) | 0.0119 (10) | 0.0061 (4) | 0.0025 (3) | 0.0051 (6) |
Nb | 0.0124 (7) | 0.0124 (7) | 0.0144 (15) | 0.0062 (3) | 0.000 | 0.000 |
O1 | 0.013 (4) | 0.013 (4) | 0.010 (7) | 0.0063 (18) | 0.000 | 0.000 |
O3 | 0.020 (5) | 0.046 (7) | 0.057 (9) | 0.021 (5) | −0.009 (5) | −0.044 (6) |
O2 | 0.083 (12) | 0.039 (7) | 0.051 (9) | 0.050 (9) | 0.062 (9) | 0.036 (7) |
La—O3i | 2.382 (9) | O3—O3xliii | 2.81 (3) |
La—O3 | 2.382 (9) | O3—O2xii | 2.803 (15) |
La—O2 | 2.404 (11) | O3—O2xiv | 2.949 (16) |
La—O2i | 2.405 (11) | O3—O1ii | 3.137 (10) |
La—O1 | 2.528 (6) | O3—O3vii | 3.17 (3) |
La—O1ii | 2.528 (6) | O3—O2iii | 3.34 (3) |
La—O2iii | 2.83 (2) | O3—O3xlviii | 3.33 (2) |
La—O2iv | 2.83 (2) | O3—Ga3xi | 3.621 (9) |
La—Ga2v | 3.3755 (17) | O3—Laiii | 3.737 (15) |
La—Ga2vi | 3.3755 (17) | O3—O2i | 3.840 (18) |
La—Ga1 | 3.4626 (9) | O3—O3ix | 3.89 (2) |
La—Nb | 3.4626 (9) | O3—Ga3xxiv | 3.933 (17) |
Ga1—O3vii | 1.969 (11) | O3—Ga2vi | 3.968 (14) |
Ga1—O3 | 1.969 (11) | O3—O3xlix | 4.02 (3) |
Ga1—O3viii | 1.969 (11) | O3—Ga1xv | 4.139 (15) |
Ga1—O3ix | 1.969 (11) | O3—Nbxv | 4.139 (15) |
Ga1—O3i | 1.969 (11) | O3—O2xv | 4.21 (2) |
Ga1—O3x | 1.969 (11) | O3—Lavii | 4.239 (13) |
Ga1—Lavii | 3.4626 (9) | O3—Ga3iv | 4.323 (12) |
Ga1—Lax | 3.4626 (9) | O3—Laxv | 4.351 (15) |
Ga1—O2xi | 3.568 (15) | O3—O2xli | 4.38 (2) |
Ga1—O2xii | 3.568 (15) | O3—O2 | 4.496 (15) |
Ga1—O2iii | 3.568 (15) | O3—Ga2xlviii | 4.541 (11) |
Ga2—O1ii | 1.787 (17) | O3—Laiv | 4.672 (11) |
Ga2—O2xiii | 1.812 (11) | O3—O2xxix | 4.655 (16) |
Ga2—O2xiv | 1.812 (11) | O3—Ga2v | 4.767 (15) |
Ga2—O2xv | 1.812 (11) | O3—O2l | 4.776 (14) |
Ga2—O1xvi | 3.259 (17) | O3—O1xv | 4.82 (2) |
Ga2—Laxiv | 3.3755 (17) | O3—O1li | 4.847 (18) |
Ga2—Laxvi | 3.3755 (17) | O3—Lax | 4.894 (10) |
Ga2—Laxv | 3.3755 (17) | O3—Ga3xxiii | 5.032 (13) |
Ga2—O3iii | 3.434 (10) | O3—O3v | 5.0460 |
Ga2—O3 | 3.434 (10) | O3—O3xv | 5.0460 |
Ga2—O3xvii | 3.434 (10) | O3—O2xiii | 5.102 (13) |
Ga2—Laiii | 3.5589 (18) | O3—O2lii | 5.081 (13) |
Ga3—O3xvii | 1.807 (10) | O3—Laxiv | 5.217 (11) |
Ga3—O3xviii | 1.807 (10) | O3—O2vii | 5.313 (18) |
Ga3—O2xv | 1.837 (10) | O3—O2xxv | 5.341 (16) |
Ga3—O2i | 1.837 (10) | O3—O1iv | 5.344 (12) |
Ga3—O3xvi | 2.547 (16) | O3—O1liii | 5.297 (13) |
Ga3—O3xix | 2.547 (16) | O3—O2xvii | 5.34 (2) |
Ga3—Nbxx | 3.1380 (11) | O3—O2xi | 5.32 (2) |
Ga3—Nbxxi | 3.1380 (11) | O3—Ga2iv | 5.406 (10) |
Ga3—O1xv | 3.563 (8) | O3—O3iii | 5.400 (17) |
Ga3—O1ii | 3.563 (8) | O3—O3xvii | 5.400 (17) |
Ga3—O3xx | 3.621 (9) | O3—O2xxvi | 5.458 (16) |
Ga3—O3xxii | 3.621 (9) | O3—O2liv | 5.46 (2) |
Nb—O3vii | 1.969 (11) | O3—O2lv | 5.443 (19) |
Nb—O3 | 1.969 (11) | O3—Ga2xxxii | 5.524 (14) |
Nb—O3viii | 1.969 (11) | O3—Laii | 5.555 (10) |
Nb—O3ix | 1.969 (11) | O3—Laxlviii | 5.588 (10) |
Nb—O3i | 1.969 (11) | O3—O1xvi | 5.639 (18) |
Nb—O3x | 1.969 (11) | O3—O3lvi | 5.719 (7) |
Nb—Ga3xxiii | 3.1380 (11) | O3—O3xxxix | 5.719 (7) |
Nb—Ga3xxiv | 3.1380 (11) | O3—O3lvii | 5.719 (7) |
Nb—Ga3iii | 3.1380 (11) | O3—O3lviii | 5.719 (7) |
Nb—Ga3xi | 3.1380 (11) | O3—O1vii | 5.782 (10) |
Nb—Ga3iv | 3.1380 (11) | O3—Lavi | 5.923 (17) |
Nb—Ga3vi | 3.1380 (11) | O3—O2xxvii | 6.06 (2) |
O1—Ga2iv | 1.787 (17) | O3—Laxix | 6.070 (10) |
O1—Laiv | 2.528 (6) | O3—O3xii | 6.088 (19) |
O1—Laxix | 2.528 (6) | O3—O3xxv | 6.088 (18) |
O1—O2iv | 2.90 (2) | O3—O2vi | 6.07 (2) |
O1—O2i | 2.90 (2) | O3—Lalviii | 6.100 (14) |
O1—O2xxv | 2.90 (2) | O3—O2lix | 6.069 (18) |
O1—O2xxvi | 3.08 (2) | O3—Laxi | 6.163 (9) |
O1—O2xxvii | 3.08 (2) | O3—O3lix | 6.174 (16) |
O1—O2xxviii | 3.08 (2) | O3—O3xviii | 6.174 (16) |
O1—O3i | 3.137 (10) | O2—Ga2v | 1.812 (11) |
O1—O3xxv | 3.137 (10) | O2—Ga3v | 1.837 (10) |
O1—O3iv | 3.137 (10) | O2—O2xvii | 2.781 (15) |
O1—Ga2vi | 3.259 (17) | O2—O2iii | 2.781 (15) |
O1—O2xxix | 3.552 (13) | O2—O3ii | 2.80 (2) |
O1—O2 | 3.552 (13) | O2—O2xxvii | 2.83 (4) |
O1—O2xix | 3.552 (13) | O2—O3xxv | 2.803 (15) |
O1—Ga3iv | 3.563 (8) | O2—Laii | 2.83 (2) |
O1—Ga3v | 3.563 (8) | O2—O1ii | 2.90 (2) |
O1—Ga3xxx | 3.563 (8) | O2—O3xl | 2.948 (16) |
O1—O3 | 4.316 (12) | O2—O1xlv | 3.08 (2) |
O1—O3xix | 4.316 (12) | O2—O3xvii | 3.34 (3) |
O1—O3xxix | 4.316 (12) | O2—Nbxx | 3.568 (15) |
O1—Ga3vi | 4.625 (12) | O2—Ga1xx | 3.568 (15) |
O1—Ga3xix | 4.625 (12) | O2—Ga2iv | 3.650 (17) |
O1—Nbxx | 4.706 (3) | O2—O2i | 3.74 (2) |
O1—Ga1xx | 4.706 (3) | O2—O3i | 3.840 (18) |
O1—Ga1xxxi | 4.706 (3) | O2—Lav | 3.94 (2) |
O1—Nbxxxi | 4.706 (3) | O2—Ga3lx | 4.129 (13) |
O1—O2iii | 4.758 (18) | O2—Ga3xxiv | 4.197 (15) |
O1—O2xxxii | 4.758 (18) | O2—O3v | 4.21 (2) |
O1—O2xxxiii | 4.758 (18) | O2—Laxlv | 4.212 (11) |
O1—O3v | 4.82 (2) | O2—Laiii | 4.263 (10) |
O1—O3xxxiv | 4.82 (2) | O2—O3xxx | 4.38 (2) |
O1—O3xxx | 4.82 (2) | O2—Ga3ii | 4.399 (11) |
O1—Lav | 4.812 (14) | O2—O2xlv | 4.494 (16) |
O1—Laxxvi | 4.812 (14) | O2—O2xxvi | 4.494 (15) |
O1—Laxxx | 4.812 (14) | O2—Laxix | 4.515 (9) |
O1—O3x | 4.847 (18) | O2—O3xix | 4.655 (16) |
O1—O3xvii | 4.847 (18) | O2—O2lxi | 4.65 (2) |
O1—O3xxxi | 4.847 (18) | O2—Ga1lxii | 4.740 (11) |
O1—Ga2xxxv | 4.875 (5) | O2—Nblxii | 4.740 (11) |
O1—Ga2v | 4.875 (5) | O2—O1lxiii | 4.758 (18) |
O1—Ga2xxxvi | 4.875 (5) | O2—O3xlvi | 4.776 (14) |
O1—O1xxxvii | 4.938 (12) | O2—Ga2ii | 4.831 (14) |
O1—O1ii | 4.938 (12) | O2—Ga3xxxvii | 4.870 (9) |
O1—O1iv | 4.938 (12) | O2—Ga3iv | 4.928 (18) |
O1—O1xv | 5.0460 | O2—O2v | 5.0460 |
O1—O1v | 5.0460 | O2—O2xv | 5.0460 |
O1—Ga3xxiv | 5.258 (5) | O2—O2ii | 5.117 (19) |
O1—Ga3xxxvi | 5.258 (5) | O2—O2iv | 5.117 (19) |
O1—Ga3xxxvii | 5.258 (5) | O2—O3xxiv | 5.102 (13) |
O1—O3ix | 5.344 (12) | O2—O3lxii | 5.081 (13) |
O1—O3ii | 5.344 (12) | O2—O2liv | 5.21 (3) |
O1—O3xxxviii | 5.344 (12) | O2—O2xxviii | 5.21 (3) |
O1—O3xxxix | 5.297 (13) | O2—Ga2vi | 5.270 (11) |
O1—O3xl | 5.297 (13) | O2—Laxxiv | 5.284 (13) |
O1—O3xxxv | 5.297 (13) | O2—O3vii | 5.313 (18) |
O1—O2xv | 5.57 (2) | O2—O2lxiv | 5.25 (4) |
O1—O2xli | 5.57 (2) | O2—O3xii | 5.341 (16) |
O1—O2xlii | 5.57 (2) | O2—O3iii | 5.34 (2) |
O1—O3xliii | 5.639 (18) | O2—O3xx | 5.32 (2) |
O1—O3xviii | 5.639 (18) | O2—O3xlv | 5.458 (16) |
O1—O3vi | 5.639 (18) | O2—O3xxviii | 5.46 (2) |
O1—O1xliv | 5.696 (19) | O2—O3lxv | 5.443 (19) |
O1—O1xlv | 5.696 (19) | O2—Laxxx | 5.489 (15) |
O1—O1xxvi | 5.696 (19) | O2—O1v | 5.57 (2) |
O1—O3vii | 5.782 (10) | O2—O2lxvi | 5.56 (2) |
O1—O3xlvi | 5.782 (10) | O2—O2xxxiii | 5.56 (2) |
O1—O3xlvii | 5.782 (10) | O2—O2xii | 5.754 (15) |
O1—Laii | 5.843 (2) | O2—O2xxv | 5.754 (15) |
O1—Lax | 5.843 (2) | O2—Ga3lxvi | 5.72 (2) |
O1—Laxxxi | 5.843 (2) | O2—O2xl | 5.762 (7) |
O1—O2xvii | 6.177 (9) | O2—O2xxiv | 5.762 (7) |
O1—O2x | 6.177 (9) | O2—O2xiii | 5.762 (7) |
O1—O2xxxi | 6.177 (9) | O2—Ga3iii | 5.774 (10) |
O1—O3xxvii | 6.23 (2) | O2—O2xiv | 5.762 (7) |
O3—Ga3iii | 1.807 (10) | O2—Laiv | 5.870 (13) |
O3—Ga3vi | 2.547 (16) | O2—O2xxix | 6.03 (3) |
O3—O3i | 2.62 (3) | O2—O2xix | 6.03 (3) |
O3—O3viii | 2.691 (15) | O2—O3xxvii | 6.06 (2) |
O3—O3x | 2.691 (15) | O2—O3xvi | 6.07 (2) |
O3—O2iv | 2.80 (2) | O2—O3xviii | 6.069 (18) |
Symmetry codes: (i) x−y, −y, −z; (ii) y−1, x, −z; (iii) −x+y−1, −x−1, z; (iv) y, x+1, −z; (v) x, y, z+1; (vi) y, x+1, −z−1; (vii) y, x, −z; (viii) −y, x−y, z; (ix) −x, −x+y, −z; (x) −x+y, −x, z; (xi) x+1, y, z; (xii) −x−1, −x+y−1, −z; (xiii) −y−1, x−y, z−1; (xiv) −x+y−1, −x−1, z−1; (xv) x, y, z−1; (xvi) y−1, x, −z−1; (xvii) −y−1, x−y, z; (xviii) −x−1, −x+y, −z−1; (xix) −x+y−1, −x, z; (xx) x−1, y, z; (xxi) x−1, y, z−1; (xxii) x−y−1, −y, −z−1; (xxiii) x+1, y, z+1; (xxiv) −x+y−1, −x−1, z+1; (xxv) −x−1, −x+y, −z; (xxvi) y, x+1, −z+1; (xxvii) x−y, −y, −z+1; (xxviii) −x−1, −x+y, −z+1; (xxix) −y, x−y+1, z; (xxx) −x+y−1, −x, z+1; (xxxi) x, y+1, z; (xxxii) x+1, y+1, z; (xxxiii) −y−1, x−y+1, z; (xxxiv) −y, x−y+1, z+1; (xxxv) x, y+1, z+1; (xxxvi) x+1, y+1, z+1; (xxxvii) y−1, x+1, −z; (xxxviii) x−y, −y+1, −z; (xxxix) −x+y, −x, z+1; (xl) −y−1, x−y, z+1; (xli) −y, x−y+1, z−1; (xlii) −x+y−1, −x, z−1; (xliii) x−y, −y, −z−1; (xliv) y−1, x+1, −z+1; (xlv) y−1, x, −z+1; (xlvi) x−y−1, −y, −z; (xlvii) −x, −x+y+1, −z; (xlviii) y, x, −z−1; (xlix) −x, −x+y, −z−1; (l) x−y+1, −y, −z; (li) x, y−1, z; (lii) x+1, y, z−1; (liii) x, y−1, z−1; (liv) −x−1, −x+y−1, −z+1; (lv) x−y, −y−1, −z; (lvi) −y, x−y, z+1; (lvii) −y, x−y, z−1; (lviii) −x+y, −x, z−1; (lix) −x−1, −x+y−1, −z−1; (lx) −x+y−2, −x−1, z+1; (lxi) −x−2, −x+y−1, −z+1; (lxii) x−1, y, z+1; (lxiii) x−1, y−1, z; (lxiv) −x−2, −x+y−1, −z; (lxv) x−y−1, −y−1, −z; (lxvi) −x+y−2, −x−1, z. |
Experimental details
(0.7cad4) | (0.8cad4) | (1.8d3) | (11.57split) | |
Crystal data | ||||
Chemical formula | Ga5.54La3O14Ta0.46 | Ga5.50La3Nb0.50O14 | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 |
Mr | 1110.22 | 1070.65 | 1070.65 | 1110.22 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 8.213, 8.213, 5.115 | 8.202, 8.202, 5.123 | 8.188, 8.188, 5.113 | 7.981, 7.981, 5.024 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 298.8 | 298.5 | 296.9 | 277.1 |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | ?, λ = 0.65030 Å | Ag Kα, λ = 0.56000 Å |
µ (mm−1) | 27.02 | 23.23 | 23.35 | 15.38 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 1967, 367, 367 | 1587, 424, 417 | 403, 403, 400 | 434, 434, 433 |
Rint | 0.077 | 0.055 | 0.000 | 0.000 |
(sin θ/λ)max (Å−1) | 0.659 | 0.744 | 0.708 | 0.698 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.042, 0.097, 0.95 | 0.033, 0.110, 1.05 | 0.032, 0.071, 0.93 | 0.049, 0.145, 1.25 |
No. of reflections | 367 | 424 | 403 | 434 |
No. of parameters | 39 | 39 | 39 | 35 |
No. of restraints | 0 | 0 | 0 | 0 |
(Δ/σ)max | < 0.001 | < 0.001 | < 0.001 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 1.55, −1.48 | 1.77, −0.91 | 1.52, −1.29 | 2.92, −2.57 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | −0.10 (5) | 0.01 (10) | 0.02 (4) | 0.13 (12) |
(11.57d3) | (11.57d3a2) | (11.7d3) | (12.8d3) | |
Crystal data | ||||
Chemical formula | Ga5.54La3O14Ta0.46 | Ga11La6O28Ta | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 |
Mr | 1110.22 | 2229.33 | 1070.65 | 1110.22 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 7.981, 7.981, 5.024 | 5.024, 7.980, 13.823 | 7.991, 7.991, 5.037 | 7.972, 7.972, 5.021 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 277.1 | 554.2 | 278.5 | 276.3 |
Z | 1 | 1 | 1 | 1 |
Radiation type | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å |
µ (mm−1) | 15.38 | 15.54 | 14.49 | 15.42 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 434, 434, 433 | 840, 667, 667 | 506, 506, 506 | 483, 483, 483 |
Rint | 0.000 | 0.053 | 0.000 | 0.000 |
(sin θ/λ)max (Å−1) | 0.698 | 0.698 | 0.697 | 0.698 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.049, 0.150, 1.30 | 0.049, 0.136, 1.23 | 0.038, 0.116, 0.99 | 0.046, 0.132, 1.10 |
No. of reflections | 434 | 667 | 506 | 483 |
No. of parameters | 39 | 75 | 39 | 39 |
No. of restraints | 0 | 1 | 0 | 0 |
(Δ/σ)max | < 0.001 | 0.083 | < 0.001 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 2.63, −2.91 | 1.68, −1.81 | 1.58, −1.87 | 2.06, −2.00 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.14 (13) | −0.04 (10) | 0.10 (9) | 0.13 (11) |
(12.8d3a2) | (12.8d3split) | (13.1d3) | (13.1d3split) | |
Crystal data | ||||
Chemical formula | Ga11La6O28Ta | Ga5.54La3O14Ta0.46 | Ga5.50La3Nb0.50O14 | Ga5.50La3Nb0.50O14 |
Mr | 2229.33 | 1110.22 | 1070.65 | 1070.65 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 5.021, 7.972, 13.808 | 7.972, 7.972, 5.021 | 7.953, 7.953, 5.023 | 7.953, 7.953, 5.023 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 552.7 | 276.3 | 275.1 | 275.1 |
Z | 1 | 1 | 1 | 1 |
Radiation type | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å |
µ (mm−1) | 15.58 | 15.42 | 14.67 | 14.67 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 1086, 757, 755 | 483, 483, 483 | 473, 473, 469 | 473, 473, 469 |
Rint | 0.058 | 0.000 | 0.000 | 0.000 |
(sin θ/λ)max (Å−1) | 0.698 | 0.698 | 0.696 | 0.696 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.048, 0.127, 1.09 | 0.045, 0.130, 1.07 | 0.045, 0.131, 1.08 | 0.040, 0.119, 0.97 |
No. of reflections | 757 | 483 | 473 | 473 |
No. of parameters | 75 | 33 | 39 | 38 |
No. of restraints | 1 | 0 | 0 | 0 |
(Δ/σ)max | 1.264 | < 0.001 | 0.019 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 1.50, −2.20 | 2.02, −2.22 | 2.23, −1.75 | 1.90, −1.72 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | −0.03 (9) | 0.11 (11) | 0.00 (11) | 0.02 (10) |
(14.4d3) | (14.4d3a2) | (14.4d3split) | (15.6d3) | |
Crystal data | ||||
Chemical formula | Ga5.54La3O14Ta0.46 | Ga11La6O28Ta | Ga5.54La3O14Ta0.46 | Ga5.50La3Nb0.50O14 |
Mr | 1110.22 | 2229.33 | 1110.22 | 1070.65 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 7.944, 7.944, 5.012 | 5.013, 7.944, 13.759 | 7.944, 7.944, 5.012 | 7.864, 7.864, 5.007 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 273.9 | 547.9 | 273.9 | 268.2 |
Z | 1 | 1 | 1 | 1 |
Radiation type | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å | ?, λ = 0.54920 Å |
µ (mm−1) | 15.56 | 15.72 | 15.56 | 15.05 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 450, 450, 450 | 963, 700, 700 | 450, 450, 450 | 532, 419, 414 |
Rint | 0.000 | 0.044 | 0.000 | 0.076 |
(sin θ/λ)max (Å−1) | 0.695 | 0.697 | 0.695 | 1.076 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.049, 0.153, 1.29 | 0.046, 0.132, 1.14 | 0.051, 0.161, 1.35 | 0.070, 0.184, 1.43 |
No. of reflections | 450 | 700 | 450 | 419 |
No. of parameters | 39 | 75 | 30 | 38 |
No. of restraints | 0 | 1 | 0 | 0 |
(Δ/σ)max | 0.007 | 0.417 | < 0.001 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 2.47, −1.81 | 1.90, −1.73 | 2.11, −1.83 | 3.10, −2.12 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.23 (14) | 0.08 (11) | 0.15 (15) | 0.12 (18) |
(15.6d3split) | (16.7d3) | (16.7d3a2zw) | (16.7d3split) | |
Crystal data | ||||
Chemical formula | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 | Ga11La6O28Ta | Ga5.54La3O14Ta0.46 |
Mr | 1070.65 | 1110.22 | 2229.33 | 1110.22 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 7.864, 7.864, 5.007 | 7.872, 7.872, 4.999 | 4.999, 7.872, 13.635 | 7.872, 7.872, 4.999 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | 90, 90, 120 |
V (Å3) | 268.2 | 268.3 | 536.6 | 268.3 |
Z | 1 | 1 | 1 | 1 |
Radiation type | ?, λ = 0.54920 Å | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å | Ag Kα, λ = 0.56000 Å |
µ (mm−1) | 15.05 | 15.88 | 16.05 | 15.88 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 532, 419, 414 | 841, 841, 821 | 1659, 1265, 1207 | 841, 841, 821 |
Rint | 0.076 | 0.000 | 0.041 | 0.000 |
(sin θ/λ)max (Å−1) | 1.076 | 1.049 | 1.082 | 1.049 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.070, 0.182, 1.41 | 0.087, 0.257, 1.70 | 0.071, 0.212, 1.50 | 0.083, 0.249, 1.64 |
No. of reflections | 419 | 841 | 1265 | 841 |
No. of parameters | 32 | 28 | 75 | 33 |
No. of restraints | 0 | 0 | 1 | 0 |
(Δ/σ)max | < 0.001 | < 0.001 | 0.530 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 2.89, −2.19 | 4.59, −4.10 | 2.41, −2.24 | 4.43, −4.20 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.13 (17) | −0.26 (17) | −0.17 (13) | −0.22 (16) |
(18.5d3) | (18.5d3a2) | (18.5d3split) | (2.3d3) | |
Crystal data | ||||
Chemical formula | Ga5.50La3Nb0.50O14 | Ga11La6NbO28 | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 |
Mr | 1070.65 | 2141.29 | 1070.65 | 1110.22 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 7.783, 7.783, 4.994 | 4.994, 7.783, 13.481 | 7.783, 7.783, 4.994 | 8.167, 8.167, 5.098 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 262.0 | 524.0 | 262.0 | 294.5 |
Z | 1 | 1 | 1 | 1 |
Radiation type | ?, λ = 0.54920 Å | ?, λ = 0.54920 Å | ?, λ = 0.54920 Å | ?, λ = 0.55880 Å |
µ (mm−1) | 15.41 | 15.41 | 15.41 | 14.47 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 305, 305, 286 | 546, 393, 370 | 305, 305, 286 | 412, 412, 412 |
Rint | 0.000 | 0.055 | 0.000 | 0.000 |
(sin θ/λ)max (Å−1) | 0.988 | 1.074 | 0.988 | 0.744 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.090, 0.241, 1.78 | 0.075, 0.196, 1.57 | 0.084, 0.232, 1.72 | 0.040, 0.107, 0.97 |
No. of reflections | 305 | 393 | 305 | 412 |
No. of parameters | 28 | 75 | 30 | 39 |
No. of restraints | 0 | 1 | 0 | 0 |
(Δ/σ)max | < 0.001 | 0.097 | < 0.001 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 2.57, −1.94 | 1.56, −1.50 | 2.49, −1.84 | 2.05, −2.21 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | −0.1 (3) | 0.1 (3) | 0.0 (3) | 0.13 (7) |
(21.85split) | (21.85d3) | (21.85d3a2) | (22.85d3) | |
Crystal data | ||||
Chemical formula | Ga5.50La3Nb0.50O14 | Ga5.50La3Nb0.50O14 | Ga11La6NbO28 | Ga11La6NbO28 |
Mr | 1070.65 | 1070.65 | 2141.29 | 2141.29 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 7.695, 7.695, 4.985 | 7.692, 7.692, 4.985 | 4.985, 7.695, 13.328 | 4.970, 7.680, 13.302 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 255.6 | 255.4 | 511.3 | 507.7 |
Z | 1 | 1 | 1 | 1 |
Radiation type | ?, λ = 0.54920 Å | ?, λ = 0.54920 Å | ?, λ = 0.54920 Å | ?, λ = 0.54920 Å |
µ (mm−1) | 15.79 | 15.80 | 15.79 | 15.90 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 283, 283, 275 | 283, 283, 275 | 485, 341, 325 | 433, 295, 273 |
Rint | 0.000 | 0.000 | 0.072 | 0.071 |
(sin θ/λ)max (Å−1) | 0.904 | 0.904 | 0.910 | 0.907 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.143, 0.348, 2.31 | 0.145, 0.356, 2.35 | 0.123, 0.300, 2.14 | 0.118, 0.300, 2.43 |
No. of reflections | 283 | 283 | 341 | 295 |
No. of parameters | 32 | 28 | 67 | 67 |
No. of restraints | 0 | 0 | 1 | 1 |
(Δ/σ)max | 0.581 | < 0.001 | 0.073 | 0.269 |
Δρmax, Δρmin (e Å−3) | 3.90, −2.50 | 4.00, −2.43 | 2.22, −1.58 | 2.15, −2.13 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.1 (5) | 0.0 (6) | −0.2 (4) | −0.4 (5) |
(22.85split) | (3.3cad4) | (3d3) | (4.5d3) | |
Crystal data | ||||
Chemical formula | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 | Ga5.54La3O14Ta0.46 | Ga5.50La3Nb0.50O14 |
Mr | 1070.65 | 1110.22 | 1110.22 | 1070.65 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 7.680, 7.680, 4.970 | 8.155, 8.155, 5.091 | 8.158, 8.158, 5.099 | 8.135, 8.135, 5.090 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 253.9 | 293.2 | 293.9 | 291.7 |
Z | 1 | 1 | 1 | 1 |
Radiation type | ?, λ = 0.54920 Å | Mo Kα | Ag Kα, λ = 0.56000 Å | ?, λ = 0.65030 Å |
µ (mm−1) | 15.90 | 27.53 | 14.50 | 23.76 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 218, 218, 209 | 1624, 433, 431 | 759, 759, 756 | 344, 344, 344 |
Rint | 0.000 | 0.063 | 0.000 | 0.000 |
(sin θ/λ)max (Å−1) | 0.906 | 0.746 | 1.111 | 0.649 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.132, 0.343, 2.54 | 0.037, 0.109, 1.04 | 0.039, 0.136, 1.14 | 0.033, 0.089, 0.91 |
No. of reflections | 218 | 433 | 759 | 344 |
No. of parameters | 32 | 39 | 39 | 30 |
No. of restraints | 0 | 0 | 0 | 0 |
(Δ/σ)max | 0.340 | < 0.001 | < 0.001 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 3.37, −2.31 | 1.60, −1.27 | 2.58, −2.14 | 1.45, −1.72 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | −0.3 (6) | −0.01 (6) | 0.16 (7) | −0.06 (5) |
(4.8d3) | (5.1cad4) | (5.2cad4) | (6.1cad4) | |
Crystal data | ||||
Chemical formula | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 |
Mr | 1070.65 | 1110.22 | 1070.65 | 1110.22 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 8.126, 8.126, 5.083 | 8.116, 8.116, 5.086 | 8.121, 8.121, 5.084 | 8.105, 8.105, 5.074 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 290.7 | 290.1 | 290.4 | 288.7 |
Z | 1 | 1 | 1 | 1 |
Radiation type | Ag Kα, λ = 0.56000 Å | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 13.89 | 27.83 | 23.87 | 27.97 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 759, 759, 759 | 1737, 438, 437 | 1593, 412, 410 | 1530, 424, 421 |
Rint | 0.000 | 0.065 | 0.063 | 0.072 |
(sin θ/λ)max (Å−1) | 1.075 | 0.745 | 0.745 | 0.744 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.044, 0.132, 1.08 | 0.034, 0.074, 0.72 | 0.038, 0.129, 1.22 | 0.041, 0.098, 0.93 |
No. of reflections | 759 | 438 | 412 | 424 |
No. of parameters | 39 | 39 | 39 | 39 |
No. of restraints | 0 | 0 | 0 | 0 |
(Δ/σ)max | < 0.001 | < 0.001 | < 0.001 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 2.30, −2.48 | 1.98, −1.80 | 1.62, −1.40 | 1.84, −2.35 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.05 (7) | 0.00 (4) | −0.19 (11) | −0.03 (6) |
(6.64cad4) | (6.8cad4) | (7.4d3) | (7.7d3) | |
Crystal data | ||||
Chemical formula | Ga5.54La3O14Ta0.46 | Ga5.50La3Nb0.50O14 | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 |
Mr | 1110.22 | 1070.65 | 1070.65 | 1110.22 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 8.089, 8.089, 5.064 | 8.084, 8.084, 5.069 | 8.072, 8.072, 5.065 | 8.060, 8.060, 5.060 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 287.0 | 286.9 | 285.8 | 284.7 |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | ?, λ = 0.55885 Å | Ag Kα, λ = 0.56000 Å |
µ (mm−1) | 28.13 | 24.16 | 14.12 | 14.97 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 1685, 427, 424 | 1608, 408, 405 | 334, 334, 334 | 449, 449, 449 |
Rint | 0.070 | 0.042 | 0.000 | 0.000 |
(sin θ/λ)max (Å−1) | 0.745 | 0.746 | 0.744 | 0.693 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.039, 0.108, 1.02 | 0.031, 0.080, 1.00 | 0.032, 0.100, 0.95 | 0.047, 0.139, 1.24 |
No. of reflections | 427 | 408 | 334 | 449 |
No. of parameters | 28 | 39 | 28 | 39 |
No. of restraints | 0 | 0 | 0 | 0 |
(Δ/σ)max | 0.763 | < 0.001 | < 0.001 | 1.955 |
Δρmax, Δρmin (e Å−3) | 1.70, −1.41 | 1.26, −1.04 | 1.25, −1.04 | 2.00, −3.74 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | −0.08 (5) | 0.01 (7) | 0.08 (7) | 0.06 (10) |
(7.8cad4) | (8.15cad4) | (9.5d3) | (9.67d3) | |
Crystal data | ||||
Chemical formula | Ga5.50La3Nb0.50O14 | Ga5.54La3O14Ta0.46 | Ga5.54La3O14Ta0.46 | Ga5.50La3Nb0.50O14 |
Mr | 1070.65 | 1110.22 | 1110.22 | 1070.65 |
Crystal system, space group | ?, ? | ?, ? | ?, ? | ?, ? |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 8.069, 8.069, 5.062 | 8.063, 8.063, 5.059 | 8.022, 8.022, 5.046 | 8.024, 8.024, 5.049 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 285.4 | 284.8 | 281.2 | 281.5 |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | ?, λ = 0.70930 Å | Ag Kα, λ = 0.56000 Å | ?, λ = 0.54920 Å |
µ (mm−1) | 24.29 | 28.34 | 15.15 | 14.34 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 1553, 400, 400 | 1557, 423, 417 | 426, 426, 426 | 656, 656, 653 |
Rint | 0.063 | 0.089 | 0.000 | 0.000 |
(sin θ/λ)max (Å−1) | 0.658 | 0.745 | 0.695 | 1.048 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.045, 0.108, 1.03 | 0.053, 0.126, 1.16 | 0.047, 0.143, 1.29 | 0.038, 0.107, 0.89 |
No. of reflections | 400 | 423 | 426 | 656 |
No. of parameters | 39 | 45 | 39 | 39 |
No. of restraints | 0 | 0 | 0 | 0 |
(Δ/σ)max | < 0.001 | 0.121 | 2.591 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 1.48, −1.85 | 2.49, −2.56 | 2.44, −4.40 | 2.07, −2.08 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.06 (11) | −0.05 (8) | 0.07 (11) | −0.01 (7) |
(9.9d3) | |
Crystal data | |
Chemical formula | Ga5.50La3Nb0.50O14 |
Mr | 1070.65 |
Crystal system, space group | ?, ? |
Temperature (K) | 293 |
a, b, c (Å) | 8.014, 8.014, 5.046 |
α, β, γ (°) | 90, 90, 120 |
V (Å3) | 280.7 |
Z | 1 |
Radiation type | ?, λ = 0.54920 Å |
µ (mm−1) | 14.38 |
Crystal size (mm) | × × |
Data collection | |
Diffractometer | ? |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 456, 456, 454 |
Rint | 0.000 |
(sin θ/λ)max (Å−1) | 0.784 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.041, 0.112, 0.97 |
No. of reflections | 456 |
No. of parameters | 38 |
No. of restraints | 0 |
(Δ/σ)max | < 0.001 |
Δρmax, Δρmin (e Å−3) | 1.48, −1.75 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.09 (9) |
Computer programs: SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997).