Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619010155/yo3066sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619010155/yo3066Isup2.hkl |
CCDC reference: 1909308
Data collection: APEX2 (Bruker, 2016); cell refinement: APEX2 (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015b); molecular graphics: SHELXL2017 (Sheldrick, 2015b); software used to prepare material for publication: SHELXL2017 (Sheldrick, 2015b).
BaLiO14P3Sb2 | F(000) = 2544 |
Mr = 704.69 | Dx = 4.569 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 15.5757 (18) Å | Cell parameters from 1258 reflections |
b = 13.7204 (16) Å | θ = 2.7–24.6° |
c = 9.5959 (11) Å | µ = 9.60 mm−1 |
β = 92.513 (2)° | T = 296 K |
V = 2048.7 (4) Å3 | Prism, colorless |
Z = 8 | 0.20 × 0.10 × 0.10 mm |
Bruker APEXII CCD diffractometer | 4531 independent reflections |
Radiation source: fine-focus sealed tube | 3496 reflections with I > 2σ(I) |
ω scans | θmax = 28.3°, θmin = 2.0° |
Absorption correction: multi-scan | h = −20→20 |
Tmin = 0.206, Tmax = 0.851 | k = 0→17 |
4531 measured reflections | l = 0→12 |
Refinement on F2 | 12 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0463P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.040 | (Δ/σ)max < 0.001 |
wR(F2) = 0.098 | Δρmax = 1.73 e Å−3 |
S = 1.02 | Δρmin = −2.23 e Å−3 |
4531 reflections | Extinction correction: SHELXL2017 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
193 parameters | Extinction coefficient: 0.00089 (7) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refined as a 2-component twin. A suitable single crystal with dimensions of 0.20 × 0.10 × 0.10 mm was selected for the single-crystal X-ray diffraction (SC-XRD) experiments. A set of intensity data was collected using a Bruker SMART APEXII CCD diffractometer system equipped with a graphite-monochromator Mo Kα radiation source (λ = 0.71073 Å) with a tube power of 50 kV and 30 mA. The frames were collected at ambient temperature of 296 K with a scan width of 0.5 ° in ω and integrated with the Bruker SAINT software package using a narrow-frame integration algorithm (Bruker, 2016). The unit cell was determined and refined by least-squares method upon the refinement of XYZ centroid of reflections above 20 σ(I). No weak satellite reflections were observed and thus no structure modulation was considered in the structure model. Then the date was scaled for multi-scan absorption of APEX2 package. Intensities of all measured reflections were corrected for Lorentz–polarization (Lp) and crystal absorption effects. The structure solution was fulfilled by direct methods using software SHELX2017 (Sheldrick, 2015). Table 1 presents the experimental details for data collection and structural refinement details of compound LiBa(SbO)2(PO4)3, important bond lengths and angles were given in Table 2, atomic coordinates and isotropic displacement coefficients are listed in Table S1, fractional atomic anisotropy displacement parameters (Å2) are listed in Table S2, and the detailed crystal data was embraced in a CIF file deposited in The Cambridge Crystallographic Data Centre (CCDC 1909308). |
x | y | z | Uiso*/Ueq | ||
Li1 | 0.2685 (10) | 0.5521 (11) | 0.6540 (17) | 0.014 (3) | |
Ba1 | 0.24822 (3) | 0.17636 (4) | 0.17783 (5) | 0.00895 (16) | |
Sb1 | 0.000000 | 0.08462 (6) | 0.250000 | 0.00442 (19) | |
Sb2 | 0.41526 (3) | 0.24661 (4) | 0.49787 (6) | 0.00457 (16) | |
Sb3 | 0.500000 | 0.07604 (6) | 0.250000 | 0.00446 (19) | |
P1 | 0.07056 (14) | 0.10712 (16) | −0.0663 (2) | 0.0045 (4) | |
P2 | 0.24624 (14) | 0.39224 (15) | 0.4409 (2) | 0.0051 (4) | |
P3 | 0.41247 (13) | 0.10670 (16) | −0.0658 (2) | 0.0048 (4) | |
O1 | −0.0167 (4) | 0.1555 (4) | −0.0994 (6) | 0.0079 (13) | |
O2 | 0.1491 (4) | 0.1660 (4) | −0.0880 (7) | 0.0088 (13) | |
O3 | 0.0750 (4) | 0.0757 (4) | 0.0909 (6) | 0.0095 (13) | |
O4 | 0.0743 (3) | 0.0165 (4) | −0.1611 (7) | 0.0089 (13) | |
O5 | 0.4786 (4) | 0.1879 (4) | −0.0823 (7) | 0.0102 (13) | |
O6 | 0.3228 (4) | 0.1441 (4) | −0.0863 (7) | 0.0088 (13) | |
O7 | 0.4283 (4) | 0.0260 (4) | −0.1716 (6) | 0.0096 (13) | |
O8 | 0.4219 (4) | 0.0653 (5) | 0.0857 (6) | 0.0111 (14) | |
O9 | 0.1561 (4) | 0.3443 (4) | 0.4024 (7) | 0.0066 (13) | |
O10 | 0.2589 (3) | 0.4741 (4) | 0.3434 (6) | 0.0084 (13) | |
O11 | 0.2532 (4) | 0.4197 (4) | 0.5911 (6) | 0.0084 (13) | |
O12 | 0.3106 (4) | 0.3058 (4) | 0.4084 (6) | 0.0085 (13) | |
O13 | 0.4214 (4) | 0.1683 (4) | 0.3292 (6) | 0.0081 (13) | |
O14 | 0.4177 (4) | 0.3245 (4) | 0.6670 (7) | 0.0075 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Li1 | 0.022 (9) | 0.005 (7) | 0.016 (8) | −0.003 (6) | −0.002 (7) | −0.001 (6) |
Ba1 | 0.0111 (3) | 0.0087 (3) | 0.0070 (3) | −0.0006 (2) | −0.0008 (2) | 0.0009 (2) |
Sb1 | 0.0047 (4) | 0.0044 (4) | 0.0041 (4) | 0.000 | −0.0004 (3) | 0.000 |
Sb2 | 0.0036 (3) | 0.0048 (3) | 0.0052 (3) | −0.0003 (2) | −0.0004 (2) | −0.0005 (2) |
Sb3 | 0.0048 (4) | 0.0045 (4) | 0.0040 (4) | 0.000 | −0.0002 (3) | 0.000 |
P1 | 0.0044 (10) | 0.0055 (11) | 0.0036 (11) | 0.0009 (8) | 0.0006 (8) | −0.0011 (9) |
P2 | 0.0056 (10) | 0.0042 (10) | 0.0055 (10) | 0.0000 (8) | −0.0010 (9) | −0.0003 (8) |
P3 | 0.0033 (10) | 0.0055 (11) | 0.0056 (11) | −0.0002 (8) | 0.0000 (9) | 0.0004 (9) |
O1 | 0.007 (3) | 0.008 (3) | 0.009 (3) | 0.005 (2) | 0.000 (2) | −0.004 (2) |
O2 | 0.010 (3) | 0.006 (3) | 0.010 (3) | −0.002 (2) | −0.001 (3) | 0.000 (2) |
O3 | 0.012 (3) | 0.011 (3) | 0.006 (3) | 0.002 (2) | 0.001 (3) | 0.000 (3) |
O4 | 0.005 (3) | 0.009 (3) | 0.012 (3) | 0.001 (2) | −0.001 (2) | −0.003 (3) |
O5 | 0.008 (3) | 0.009 (3) | 0.014 (3) | −0.002 (2) | −0.001 (3) | 0.005 (3) |
O6 | 0.003 (3) | 0.005 (3) | 0.019 (4) | −0.002 (2) | −0.003 (3) | 0.002 (3) |
O7 | 0.011 (3) | 0.009 (3) | 0.009 (3) | 0.005 (2) | 0.002 (2) | −0.004 (2) |
O8 | 0.009 (3) | 0.017 (3) | 0.007 (3) | −0.006 (3) | −0.004 (3) | 0.008 (3) |
O9 | 0.004 (3) | 0.003 (3) | 0.013 (3) | −0.002 (2) | −0.002 (2) | 0.002 (2) |
O10 | 0.005 (3) | 0.011 (3) | 0.009 (3) | −0.002 (2) | 0.003 (2) | 0.002 (2) |
O11 | 0.012 (3) | 0.007 (3) | 0.006 (3) | 0.001 (2) | −0.003 (3) | 0.002 (2) |
O12 | 0.007 (3) | 0.011 (3) | 0.008 (3) | 0.003 (2) | −0.001 (3) | −0.002 (3) |
O13 | 0.008 (3) | 0.011 (3) | 0.006 (3) | 0.001 (2) | −0.001 (2) | −0.003 (3) |
O14 | 0.005 (3) | 0.010 (3) | 0.008 (3) | −0.001 (2) | 0.001 (2) | 0.000 (3) |
Li1—O10i | 1.865 (18) | Sb1—O4viii | 1.975 (6) |
Li1—O11 | 1.926 (17) | Sb1—O4ix | 1.975 (6) |
Li1—O6ii | 1.990 (17) | Sb2—O14 | 1.943 (6) |
Li1—O2ii | 2.136 (17) | Sb2—O13 | 1.949 (6) |
Li1—O4ii | 2.495 (17) | Sb2—O9iii | 1.949 (6) |
Li1—P1ii | 2.783 (16) | Sb2—O1x | 1.972 (6) |
Li1—P2i | 2.893 (16) | Sb2—O5xi | 1.980 (6) |
Li1—P3ii | 3.002 (16) | Sb2—O12 | 1.982 (6) |
Li1—P2 | 3.008 (16) | Sb3—O13 | 1.939 (6) |
Li1—Ba1iii | 3.540 (16) | Sb3—O13xi | 1.939 (6) |
Li1—Ba1ii | 3.611 (16) | Sb3—O8 | 1.954 (6) |
Li1—Ba1i | 3.747 (15) | Sb3—O8xi | 1.954 (6) |
Ba1—O11iii | 2.580 (6) | Sb3—O7ix | 1.961 (6) |
Ba1—O10iv | 2.785 (6) | Sb3—O7xii | 1.961 (6) |
Ba1—O6v | 2.825 (6) | P1—O2 | 1.489 (6) |
Ba1—O2v | 2.846 (6) | P1—O1 | 1.533 (6) |
Ba1—O6 | 2.868 (7) | P1—O4 | 1.544 (6) |
Ba1—O2 | 2.926 (6) | P1—O3 | 1.567 (6) |
Ba1—O12 | 2.967 (6) | P2—O10 | 1.480 (6) |
Ba1—O13 | 3.009 (6) | P2—O11 | 1.489 (6) |
Ba1—O14iii | 3.038 (6) | P2—O9 | 1.580 (6) |
Ba1—O3 | 3.112 (6) | P2—O12 | 1.593 (6) |
Ba1—O8 | 3.261 (6) | P3—O6 | 1.492 (6) |
Sb1—O14iii | 1.935 (6) | P3—O7 | 1.530 (6) |
Sb1—O14vi | 1.935 (6) | P3—O5 | 1.530 (6) |
Sb1—O3 | 1.966 (6) | P3—O8 | 1.561 (6) |
Sb1—O3vii | 1.966 (6) | ||
O10i—Li1—O11 | 96.3 (7) | O14vi—Sb1—O3 | 97.2 (2) |
O10i—Li1—O6ii | 110.7 (8) | O14iii—Sb1—O3vii | 97.2 (2) |
O11—Li1—O6ii | 114.8 (8) | O14vi—Sb1—O3vii | 87.4 (2) |
O10i—Li1—O2ii | 120.3 (8) | O3—Sb1—O3vii | 172.9 (3) |
O11—Li1—O2ii | 131.7 (9) | O14iii—Sb1—O4viii | 174.3 (2) |
O6ii—Li1—O2ii | 82.5 (6) | O14vi—Sb1—O4viii | 84.8 (2) |
O10i—Li1—O4ii | 93.2 (7) | O3—Sb1—O4viii | 88.7 (2) |
O11—Li1—O4ii | 86.1 (6) | O3vii—Sb1—O4viii | 86.3 (2) |
O6ii—Li1—O4ii | 145.1 (8) | O14iii—Sb1—O4ix | 84.8 (2) |
O2ii—Li1—O4ii | 63.3 (5) | O14vi—Sb1—O4ix | 174.3 (2) |
O10i—Li1—P1ii | 117.3 (7) | O3—Sb1—O4ix | 86.3 (2) |
O11—Li1—P1ii | 105.2 (7) | O3vii—Sb1—O4ix | 88.7 (2) |
O6ii—Li1—P1ii | 111.7 (7) | O4viii—Sb1—O4ix | 90.8 (3) |
O2ii—Li1—P1ii | 31.9 (3) | O14—Sb2—O13 | 176.1 (2) |
O4ii—Li1—P1ii | 33.5 (2) | O14—Sb2—O9iii | 86.1 (2) |
O10i—Li1—P2i | 26.5 (3) | O13—Sb2—O9iii | 96.0 (3) |
O11—Li1—P2i | 121.9 (7) | O14—Sb2—O1x | 91.7 (2) |
O6ii—Li1—P2i | 91.7 (6) | O13—Sb2—O1x | 86.3 (3) |
O2ii—Li1—P2i | 100.8 (6) | O9iii—Sb2—O1x | 176.8 (2) |
O4ii—Li1—P2i | 100.6 (5) | O14—Sb2—O5xi | 84.1 (2) |
P1ii—Li1—P2i | 111.3 (5) | O13—Sb2—O5xi | 92.6 (2) |
O10i—Li1—P3ii | 102.0 (7) | O9iii—Sb2—O5xi | 91.3 (2) |
O11—Li1—P3ii | 92.6 (6) | O1x—Sb2—O5xi | 90.8 (2) |
O6ii—Li1—P3ii | 25.9 (3) | O14—Sb2—O12 | 97.0 (2) |
O2ii—Li1—P3ii | 107.6 (6) | O13—Sb2—O12 | 86.3 (2) |
O4ii—Li1—P3ii | 164.8 (7) | O9iii—Sb2—O12 | 89.9 (2) |
P1ii—Li1—P3ii | 133.9 (6) | O1x—Sb2—O12 | 88.0 (2) |
P2i—Li1—P3ii | 93.0 (5) | O5xi—Sb2—O12 | 178.4 (3) |
O10i—Li1—P2 | 120.7 (7) | O14—Sb2—Ba1 | 138.78 (17) |
O11—Li1—P2 | 24.5 (3) | O13—Sb2—Ba1 | 44.99 (17) |
O6ii—Li1—P2 | 100.4 (6) | O9iii—Sb2—Ba1 | 81.89 (18) |
O2ii—Li1—P2 | 112.6 (7) | O1x—Sb2—Ba1 | 98.29 (18) |
O4ii—Li1—P2 | 87.7 (5) | O5xi—Sb2—Ba1 | 135.23 (17) |
P1ii—Li1—P2 | 94.1 (5) | O12—Sb2—Ba1 | 44.03 (17) |
P2i—Li1—P2 | 145.5 (6) | O13—Sb3—O13xi | 98.5 (4) |
P3ii—Li1—P2 | 84.9 (4) | O13—Sb3—O8 | 89.1 (3) |
O10i—Li1—Ba1iii | 51.3 (4) | O13xi—Sb3—O8 | 96.6 (2) |
O11—Li1—Ba1iii | 45.3 (4) | O13—Sb3—O8xi | 96.6 (2) |
O6ii—Li1—Ba1iii | 130.1 (7) | O13xi—Sb3—O8xi | 89.1 (3) |
O2ii—Li1—Ba1iii | 147.2 (7) | O8—Sb3—O8xi | 171.3 (4) |
O4ii—Li1—Ba1iii | 84.6 (4) | O13—Sb3—O7ix | 86.3 (3) |
P1ii—Li1—Ba1iii | 117.6 (5) | O13xi—Sb3—O7ix | 175.0 (2) |
P2i—Li1—Ba1iii | 77.6 (4) | O8—Sb3—O7ix | 84.9 (2) |
P3ii—Li1—Ba1iii | 105.2 (4) | O8xi—Sb3—O7ix | 88.9 (3) |
P2—Li1—Ba1iii | 69.9 (3) | O13—Sb3—O7xii | 175.0 (2) |
O10i—Li1—Ba1ii | 160.8 (8) | O13xi—Sb3—O7xii | 86.3 (3) |
O11—Li1—Ba1ii | 99.5 (6) | O8—Sb3—O7xii | 88.9 (3) |
O6ii—Li1—Ba1ii | 52.4 (4) | O8xi—Sb3—O7xii | 84.9 (2) |
O2ii—Li1—Ba1ii | 54.1 (4) | O7ix—Sb3—O7xii | 88.9 (4) |
O4ii—Li1—Ba1ii | 98.6 (5) | O2—P1—O1 | 117.6 (3) |
P1ii—Li1—Ba1ii | 68.7 (3) | O2—P1—O4 | 107.6 (3) |
P2i—Li1—Ba1ii | 135.0 (5) | O1—P1—O4 | 106.4 (3) |
P3ii—Li1—Ba1ii | 66.6 (3) | O2—P1—O3 | 106.4 (4) |
P2—Li1—Ba1ii | 75.1 (3) | O1—P1—O3 | 108.6 (3) |
Ba1iii—Li1—Ba1ii | 144.7 (5) | O4—P1—O3 | 110.2 (3) |
O10i—Li1—Ba1i | 97.0 (6) | O2—P1—Li1iv | 49.3 (4) |
O11—Li1—Ba1i | 161.3 (7) | O1—P1—Li1iv | 149.0 (4) |
O6ii—Li1—Ba1i | 47.8 (4) | O4—P1—Li1iv | 63.0 (4) |
O2ii—Li1—Ba1i | 49.0 (4) | O3—P1—Li1iv | 102.4 (4) |
O4ii—Li1—Ba1i | 106.2 (5) | O2—P1—Ba1 | 49.3 (3) |
P1ii—Li1—Ba1i | 80.1 (4) | O1—P1—Ba1 | 131.1 (2) |
P2i—Li1—Ba1i | 70.5 (3) | O4—P1—Ba1 | 122.6 (2) |
P3ii—Li1—Ba1i | 71.8 (3) | O3—P1—Ba1 | 57.1 (2) |
P2—Li1—Ba1i | 139.4 (5) | Li1iv—P1—Ba1 | 66.4 (3) |
Ba1iii—Li1—Ba1i | 147.6 (5) | O10—P2—O11 | 114.4 (3) |
Ba1ii—Li1—Ba1i | 65.2 (3) | O10—P2—O9 | 108.0 (3) |
O11iii—Ba1—O10iv | 63.39 (17) | O11—P2—O9 | 111.0 (4) |
O11iii—Ba1—O6v | 134.01 (19) | O10—P2—O12 | 109.8 (3) |
O10iv—Ba1—O6v | 146.36 (16) | O11—P2—O12 | 111.0 (3) |
O11iii—Ba1—O2v | 132.42 (18) | O9—P2—O12 | 101.8 (3) |
O10iv—Ba1—O2v | 139.15 (16) | O10—P2—Li1xiii | 34.2 (4) |
O6v—Ba1—O2v | 57.36 (17) | O11—P2—Li1xiii | 148.0 (4) |
O11iii—Ba1—O6 | 134.37 (18) | O9—P2—Li1xiii | 91.7 (4) |
O10iv—Ba1—O6 | 78.33 (16) | O12—P2—Li1xiii | 84.7 (4) |
O6v—Ba1—O6 | 91.62 (17) | O10—P2—Li1 | 82.1 (4) |
O2v—Ba1—O6 | 66.10 (17) | O11—P2—Li1 | 32.5 (4) |
O11iii—Ba1—O2 | 134.45 (18) | O9—P2—Li1 | 122.5 (4) |
O10iv—Ba1—O2 | 82.53 (16) | O12—P2—Li1 | 128.4 (4) |
O6v—Ba1—O2 | 65.59 (17) | Li1xiii—P2—Li1 | 116.1 (2) |
O2v—Ba1—O2 | 93.13 (16) | O6—P3—O7 | 109.8 (3) |
O6—Ba1—O2 | 56.01 (17) | O6—P3—O5 | 111.5 (3) |
O11iii—Ba1—O12 | 71.31 (17) | O7—P3—O5 | 109.2 (3) |
O10iv—Ba1—O12 | 131.43 (17) | O6—P3—O8 | 107.3 (4) |
O6v—Ba1—O12 | 79.70 (17) | O7—P3—O8 | 110.1 (4) |
O2v—Ba1—O12 | 66.50 (17) | O5—P3—O8 | 109.0 (3) |
O6—Ba1—O12 | 128.26 (16) | O6—P3—Li1iv | 35.6 (4) |
O2—Ba1—O12 | 145.29 (16) | O7—P3—Li1iv | 79.0 (4) |
O11iii—Ba1—O13 | 66.89 (18) | O5—P3—Li1iv | 141.3 (4) |
O10iv—Ba1—O13 | 91.76 (16) | O8—P3—Li1iv | 102.7 (4) |
O6v—Ba1—O13 | 120.86 (16) | O6—P3—Ba1 | 47.1 (3) |
O2v—Ba1—O13 | 70.77 (17) | O7—P3—Ba1 | 138.5 (2) |
O6—Ba1—O13 | 91.80 (16) | O5—P3—Ba1 | 111.6 (3) |
O2—Ba1—O13 | 147.81 (17) | O8—P3—Ba1 | 62.7 (2) |
O12—Ba1—O13 | 53.47 (16) | Li1iv—P3—Ba1 | 64.7 (3) |
O11iii—Ba1—O14iii | 62.45 (17) | P1—O1—Sb2vi | 133.4 (4) |
O10iv—Ba1—O14iii | 89.99 (16) | P1—O2—Li1iv | 98.8 (5) |
O6v—Ba1—O14iii | 79.98 (16) | P1—O2—Ba1v | 158.6 (4) |
O2v—Ba1—O14iii | 130.75 (16) | Li1iv—O2—Ba1v | 96.5 (5) |
O6—Ba1—O14iii | 144.94 (16) | P1—O2—Ba1 | 108.0 (3) |
O2—Ba1—O14iii | 89.98 (17) | Li1iv—O2—Ba1 | 89.6 (5) |
O12—Ba1—O14iii | 83.95 (16) | Ba1v—O2—Ba1 | 86.87 (16) |
O13—Ba1—O14iii | 121.80 (16) | P1—O3—Sb1 | 136.7 (4) |
O11iii—Ba1—O3 | 87.93 (17) | P1—O3—Ba1 | 97.9 (3) |
O10iv—Ba1—O3 | 60.45 (15) | Sb1—O3—Ba1 | 107.6 (2) |
O6v—Ba1—O3 | 88.87 (16) | P1—O4—Sb1viii | 141.6 (4) |
O2v—Ba1—O3 | 138.42 (17) | P1—O4—Li1iv | 83.6 (4) |
O6—Ba1—O3 | 94.29 (16) | Sb1viii—O4—Li1iv | 134.8 (5) |
O2—Ba1—O3 | 47.70 (16) | P3—O5—Sb2xi | 143.8 (4) |
O12—Ba1—O3 | 135.81 (16) | P3—O6—Li1iv | 118.5 (6) |
O13—Ba1—O3 | 149.46 (16) | P3—O6—Ba1v | 133.8 (3) |
O14iii—Ba1—O3 | 51.94 (16) | Li1iv—O6—Ba1v | 100.8 (5) |
O11iii—Ba1—O8 | 91.87 (17) | P3—O6—Ba1 | 110.5 (3) |
O10iv—Ba1—O8 | 62.95 (15) | Li1iv—O6—Ba1 | 94.3 (5) |
O6v—Ba1—O8 | 129.91 (17) | Ba1v—O6—Ba1 | 88.38 (17) |
O2v—Ba1—O8 | 77.83 (16) | P3—O7—Sb3xii | 151.9 (4) |
O6—Ba1—O8 | 46.77 (16) | P3—O8—Sb3 | 138.9 (4) |
O2—Ba1—O8 | 98.80 (16) | P3—O8—Ba1 | 92.1 (3) |
O12—Ba1—O8 | 103.50 (15) | Sb3—O8—Ba1 | 103.9 (2) |
O13—Ba1—O8 | 51.45 (15) | P2—O9—Sb2iii | 132.2 (4) |
O14iii—Ba1—O8 | 149.83 (15) | P2—O10—Li1xiii | 119.3 (6) |
O3—Ba1—O8 | 116.09 (15) | P2—O10—Ba1ii | 142.8 (3) |
O11iii—Ba1—Li1iii | 32.1 (3) | Li1xiii—O10—Ba1ii | 97.2 (5) |
O10iv—Ba1—Li1iii | 31.5 (3) | P2—O11—Li1 | 123.0 (6) |
O6v—Ba1—Li1iii | 151.4 (3) | P2—O11—Ba1iii | 134.4 (3) |
O2v—Ba1—Li1iii | 149.8 (3) | Li1—O11—Ba1iii | 102.6 (5) |
O6—Ba1—Li1iii | 107.9 (3) | P2—O12—Sb2 | 137.1 (4) |
O2—Ba1—Li1iii | 107.9 (3) | P2—O12—Ba1 | 113.8 (3) |
O12—Ba1—Li1iii | 102.6 (3) | Sb2—O12—Ba1 | 108.3 (2) |
O13—Ba1—Li1iii | 80.2 (3) | Sb3—O13—Sb2 | 137.7 (3) |
O14iii—Ba1—Li1iii | 72.1 (3) | Sb3—O13—Ba1 | 113.8 (2) |
O3—Ba1—Li1iii | 69.5 (3) | Sb2—O13—Ba1 | 107.8 (2) |
O8—Ba1—Li1iii | 77.8 (3) | Sb1iii—O14—Sb2 | 133.4 (3) |
O14iii—Sb1—O14vi | 99.8 (3) | Sb1iii—O14—Ba1iii | 111.3 (2) |
O14iii—Sb1—O3 | 87.4 (2) | Sb2—O14—Ba1iii | 114.9 (2) |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) −x+1/2, y+1/2, −z+1/2; (iii) −x+1/2, −y+1/2, −z+1; (iv) −x+1/2, y−1/2, −z+1/2; (v) −x+1/2, −y+1/2, −z; (vi) x−1/2, −y+1/2, z−1/2; (vii) −x, y, −z+1/2; (viii) −x, −y, −z; (ix) x, −y, z+1/2; (x) x+1/2, −y+1/2, z+1/2; (xi) −x+1, y, −z+1/2; (xii) −x+1, −y, −z; (xiii) x, −y+1, z−1/2. |
Formula | LiBa(SbO)2(PO4) | LiBa0.99(SbO)2(PO4)3:0.01Tb3+ | LiBa0.99(SbO)2(PO4)3:0.01Eu3+ |
Crystal system | Monoclinic | Monoclinic | Monoclinic |
Space group | C2/c | C2/c | C2/c |
a (Å) | 15.5881 (9) | 15.5978 (8) | 15.596 (1) |
b (Å) | 13.7255 (8) | 13.7340 (7) | 13.732 (1) |
c (Å) | 9.5992 (6) | 9.6051 (5) | 9.6037 (7) |
α (°) | 90 | 90 | 90 |
β (°) | 92.506 (1) | 92.504 (1) | 92.494 (1) |
γ (°) | 90 | 90 | 90 |
V (Å3) | 2051.8 (4) | 2055.6 (3) | 2054.9 (4) |
2θ interval (%) | 10–75 | 10–75 | 10–75 |
Z | 8 | 8 | 8 |
Rwp (%) | 9.11 | 9.39 | 9.16 |
Rp (%) | 6.75 | 6.99 | 6.43 |
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