Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052519213003126/bp5048sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n5_090Ksup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n5_150Ksup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n5_200Ksup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n5_250Ksup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n5_295Ksup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n5_320Ksup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n5_350Ksup8.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n6_090Ksup9.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n6_140Ksup10.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n6_200Ksup11.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n6_250Ksup12.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n6_295Ksup13.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n6_320Ksup14.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213003126/bp5048n6_350Ksup15.hkl |
B-IncStrDB reference: 6872EpvgNl
Fe0.615La3.333O11.333Ti2.718 | V = 226.1 (3) Å3 |
Mr = 808.8 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 178 |
q = 0.083333b* | Dx = 5.937 Mg m−3 |
a = 7.827 (5) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.218 (4) Å | µ = 18.68 mm−1 |
c = 5.537 (3) Å | T = 90 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.038 |
Radiation source: X-ray tube | θmax = 38.6°, θmin = 2.6° |
Graphite monochromator | h = −13→13 |
53568 measured reflections | k = −8→8 |
7093 independent reflections | l = −9→9 |
6809 reflections with I > 3σ(I) |
Refinement on F | 8 constraints |
R[F2 > 2σ(F2)] = 0.029 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.043 | (Δ/σ)max = 0.017 |
S = 2.66 | Δρmax = 5.27 e Å−3 |
7093 reflections | Δρmin = −3.60 e Å−3 |
147 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 1410 (60) |
Fe0.615La3.333O11.333Ti2.718 | β = 90° |
Mr = 808.8 | V = 226.1 (3) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.083333b* | Mo Kα radiation |
a = 7.827 (5) Å | µ = 18.68 mm−1 |
b = 5.218 (4) Å | T = 90 K |
c = 5.537 (3) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 6809 reflections with I > 3σ(I) |
53568 measured reflections | Rint = 0.038 |
7093 independent reflections |
R[F2 > 2σ(F2)] = 0.029 | 147 parameters |
wR(F2) = 0.043 | 0 restraints |
S = 2.66 | Δρmax = 5.27 e Å−3 |
7093 reflections | Δρmin = −3.60 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.000401 (17) | −0.01749 (3) | 0.00289 (2) | 0.00172 (4) | 0.125 |
La2 | −0.00128 (4) | 0.29590 (4) | −0.09028 (4) | 0.00192 (5) | 0.0417 |
La3 | −0.00316 (4) | −0.22544 (5) | 0.04476 (4) | 0.00432 (5) | 0.0417 |
Ti11 | 0.25 | 0 | 0.5 | 0.00120 (10) | 0.0214 (8) |
Fe11 | 0.25 | 0 | 0.5 | 0.00120 (10) | 0.0203 (8) |
Ti12 | 0.25 | 0 | 0.5 | 0.00120 (10) | 0.0363 (7) |
Fe12 | 0.25 | 0 | 0.5 | 0.00120 (10) | 0.0053 (7) |
Ti13 | 0.25 | 0 | 0.5 | 0.00120 (10) | 0.0406 (6) |
Fe13 | 0.25 | 0 | 0.5 | 0.00120 (10) | 0.0010 (6) |
Ti21 | 0.75 | 0 | 0.5 | 0.00107 (10) | 0.0213 (8) |
Fe21 | 0.75 | 0 | 0.5 | 0.00107 (10) | 0.0203 (8) |
Ti22 | 0.75 | 0 | 0.5 | 0.00107 (10) | 0.0366 (7) |
Fe22 | 0.75 | 0 | 0.5 | 0.00107 (10) | 0.0051 (7) |
Ti23 | 0.75 | 0 | 0.5 | 0.00107 (10) | 0.0394 (6) |
Fe23 | 0.75 | 0 | 0.5 | 0.00107 (10) | 0.0022 (6) |
O1 | 0.00002 (19) | 0.0037 (3) | 0.5556 (3) | 0.0034 (3) | 0.2083 |
O2 | 0.22615 (18) | 0.2144 (3) | 0.2075 (2) | 0.0038 (3) | 0.25 |
O3 | 0.77553 (18) | 0.2050 (3) | 0.2024 (2) | 0.0035 (3) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00100 (6) | 0.00266 (7) | 0.00152 (7) | 0.00023 (8) | −0.00012 (5) | −0.00089 (3) |
La2 | 0.00067 (7) | 0.00357 (9) | 0.00151 (7) | −0.00079 (9) | 0.00075 (9) | −0.00151 (6) |
La3 | 0.00046 (7) | 0.00877 (11) | 0.00374 (8) | 0.00076 (10) | 0.00003 (10) | −0.00364 (7) |
Ti11 | 0.00125 (16) | 0.00125 (19) | 0.00110 (16) | 0.0001 (3) | −0.00055 (17) | −0.00015 (11) |
Fe11 | 0.00125 (16) | 0.00125 (19) | 0.00110 (16) | 0.0001 (3) | −0.00055 (17) | −0.00015 (11) |
Ti12 | 0.00125 (16) | 0.00125 (19) | 0.00110 (16) | 0.0001 (3) | −0.00055 (17) | −0.00015 (11) |
Fe12 | 0.00125 (16) | 0.00125 (19) | 0.00110 (16) | 0.0001 (3) | −0.00055 (17) | −0.00015 (11) |
Ti13 | 0.00125 (16) | 0.00125 (19) | 0.00110 (16) | 0.0001 (3) | −0.00055 (17) | −0.00015 (11) |
Fe13 | 0.00125 (16) | 0.00125 (19) | 0.00110 (16) | 0.0001 (3) | −0.00055 (17) | −0.00015 (11) |
Ti21 | 0.00130 (16) | 0.00118 (19) | 0.00072 (16) | 0.0002 (3) | −0.00048 (17) | 0.00013 (11) |
Fe21 | 0.00130 (16) | 0.00118 (19) | 0.00072 (16) | 0.0002 (3) | −0.00048 (17) | 0.00013 (11) |
Ti22 | 0.00130 (16) | 0.00118 (19) | 0.00072 (16) | 0.0002 (3) | −0.00048 (17) | 0.00013 (11) |
Fe22 | 0.00130 (16) | 0.00118 (19) | 0.00072 (16) | 0.0002 (3) | −0.00048 (17) | 0.00013 (11) |
Ti23 | 0.00130 (16) | 0.00118 (19) | 0.00072 (16) | 0.0002 (3) | −0.00048 (17) | 0.00013 (11) |
Fe23 | 0.00130 (16) | 0.00118 (19) | 0.00072 (16) | 0.0002 (3) | −0.00048 (17) | 0.00013 (11) |
O1 | 0.0023 (5) | 0.0032 (6) | 0.0049 (5) | −0.0003 (5) | 0.0001 (4) | −0.0004 (4) |
O2 | 0.0037 (5) | 0.0041 (6) | 0.0036 (5) | −0.0003 (4) | 0.0000 (4) | 0.0004 (4) |
O3 | 0.0045 (5) | 0.0036 (6) | 0.0025 (5) | 0.0000 (4) | 0.0009 (4) | 0.0012 (4) |
Fe0.615La3.333O11.333Ti2.718 | V = 226.37 (8) Å3 |
Mr = 808.8 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 178 |
q = 0.083333b* | Dx = 5.931 Mg m−3 |
a = 7.8266 (15) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.2203 (13) Å | µ = 18.66 mm−1 |
c = 5.5404 (11) Å | T = 150 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.038 |
Radiation source: X-ray tube | θmax = 36.4°, θmin = 2.6° |
Graphite monochromator | h = −13→13 |
50994 measured reflections | k = −8→8 |
6469 independent reflections | l = −9→9 |
6210 reflections with I > 3σ(I) |
Refinement on F | 8 constraints |
R[F2 > 2σ(F2)] = 0.029 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.043 | (Δ/σ)max = 0.015 |
S = 2.66 | Δρmax = 4.28 e Å−3 |
6469 reflections | Δρmin = −3.18 e Å−3 |
147 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 1430 (60) |
Fe0.615La3.333O11.333Ti2.718 | β = 90° |
Mr = 808.8 | V = 226.37 (8) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.083333b* | Mo Kα radiation |
a = 7.8266 (15) Å | µ = 18.66 mm−1 |
b = 5.2203 (13) Å | T = 150 K |
c = 5.5404 (11) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 6210 reflections with I > 3σ(I) |
50994 measured reflections | Rint = 0.038 |
6469 independent reflections |
R[F2 > 2σ(F2)] = 0.029 | 147 parameters |
wR(F2) = 0.043 | 0 restraints |
S = 2.66 | Δρmax = 4.28 e Å−3 |
6469 reflections | Δρmin = −3.18 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.000404 (18) | −0.01712 (3) | 0.00283 (2) | 0.00209 (4) | 0.125 |
La2 | −0.00129 (4) | 0.29525 (4) | −0.09007 (4) | 0.00240 (5) | 0.0417 |
La3 | −0.00303 (4) | −0.22652 (5) | 0.04591 (5) | 0.00552 (6) | 0.0417 |
Ti11 | 0.25 | 0 | 0.5 | 0.00127 (11) | 0.0216 (9) |
Fe11 | 0.25 | 0 | 0.5 | 0.00127 (11) | 0.0200 (9) |
Ti12 | 0.25 | 0 | 0.5 | 0.00127 (11) | 0.0356 (7) |
Fe12 | 0.25 | 0 | 0.5 | 0.00127 (11) | 0.0061 (7) |
Ti13 | 0.25 | 0 | 0.5 | 0.00127 (11) | 0.0403 (6) |
Fe13 | 0.25 | 0 | 0.5 | 0.00127 (11) | 0.0014 (6) |
Ti21 | 0.75 | 0 | 0.5 | 0.00110 (10) | 0.0216 (9) |
Fe21 | 0.75 | 0 | 0.5 | 0.00110 (10) | 0.0200 (9) |
Ti22 | 0.75 | 0 | 0.5 | 0.00110 (10) | 0.0365 (7) |
Fe22 | 0.75 | 0 | 0.5 | 0.00110 (10) | 0.0051 (7) |
Ti23 | 0.75 | 0 | 0.5 | 0.00110 (10) | 0.0389 (6) |
Fe23 | 0.75 | 0 | 0.5 | 0.00110 (10) | 0.0028 (6) |
O1 | −0.0001 (2) | 0.0035 (3) | 0.5550 (3) | 0.0037 (3) | 0.2083 |
O2 | 0.2262 (2) | 0.2147 (3) | 0.2076 (2) | 0.0037 (3) | 0.25 |
O3 | 0.77522 (19) | 0.2053 (3) | 0.2024 (2) | 0.0038 (3) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00132 (7) | 0.00304 (8) | 0.00192 (7) | 0.00022 (8) | −0.00007 (6) | −0.00106 (3) |
La2 | 0.00075 (8) | 0.00447 (10) | 0.00198 (8) | −0.00059 (10) | 0.00061 (10) | −0.00189 (7) |
La3 | 0.00060 (8) | 0.01097 (12) | 0.00500 (9) | 0.00070 (11) | −0.00005 (12) | −0.00439 (8) |
Ti11 | 0.00144 (17) | 0.0013 (2) | 0.00109 (17) | 0.0005 (3) | −0.00083 (19) | −0.00023 (12) |
Fe11 | 0.00144 (17) | 0.0013 (2) | 0.00109 (17) | 0.0005 (3) | −0.00083 (19) | −0.00023 (12) |
Ti12 | 0.00144 (17) | 0.0013 (2) | 0.00109 (17) | 0.0005 (3) | −0.00083 (19) | −0.00023 (12) |
Fe12 | 0.00144 (17) | 0.0013 (2) | 0.00109 (17) | 0.0005 (3) | −0.00083 (19) | −0.00023 (12) |
Ti13 | 0.00144 (17) | 0.0013 (2) | 0.00109 (17) | 0.0005 (3) | −0.00083 (19) | −0.00023 (12) |
Fe13 | 0.00144 (17) | 0.0013 (2) | 0.00109 (17) | 0.0005 (3) | −0.00083 (19) | −0.00023 (12) |
Ti21 | 0.00146 (17) | 0.0012 (2) | 0.00065 (17) | 0.0005 (3) | −0.00065 (19) | 0.00020 (12) |
Fe21 | 0.00146 (17) | 0.0012 (2) | 0.00065 (17) | 0.0005 (3) | −0.00065 (19) | 0.00020 (12) |
Ti22 | 0.00146 (17) | 0.0012 (2) | 0.00065 (17) | 0.0005 (3) | −0.00065 (19) | 0.00020 (12) |
Fe22 | 0.00146 (17) | 0.0012 (2) | 0.00065 (17) | 0.0005 (3) | −0.00065 (19) | 0.00020 (12) |
Ti23 | 0.00146 (17) | 0.0012 (2) | 0.00065 (17) | 0.0005 (3) | −0.00065 (19) | 0.00020 (12) |
Fe23 | 0.00146 (17) | 0.0012 (2) | 0.00065 (17) | 0.0005 (3) | −0.00065 (19) | 0.00020 (12) |
O1 | 0.0022 (5) | 0.0033 (6) | 0.0055 (6) | −0.0006 (6) | 0.0001 (4) | −0.0005 (4) |
O2 | 0.0037 (6) | 0.0039 (6) | 0.0035 (5) | −0.0002 (4) | 0.0002 (4) | 0.0004 (4) |
O3 | 0.0054 (6) | 0.0037 (6) | 0.0022 (5) | 0.0000 (4) | 0.0005 (4) | 0.0017 (4) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.40122 (13) | 3.40122 (13) | 3.40122 (13) |
La1—Ti11 | 3.38582 (13) | 3.38582 (13) | 3.38582 (13) |
La1—Fe11i | 3.40122 (13) | 3.40122 (13) | 3.40122 (13) |
La1—Fe11 | 3.38582 (13) | 3.38582 (13) | 3.38582 (13) |
La1—Ti21ii | 3.39960 (13) | 3.39960 (13) | 3.39960 (13) |
La1—Ti21iii | 3.38419 (13) | 3.38419 (13) | 3.38419 (13) |
La1—Fe21ii | 3.39960 (13) | 3.39960 (13) | 3.39960 (13) |
La1—Fe21iii | 3.38419 (13) | 3.38419 (13) | 3.38419 (13) |
La1—O1i | 2.4628 (16) | 2.4628 (16) | 2.4628 (16) |
La1—O1 | 3.0813 (16) | 3.0813 (16) | 3.0813 (16) |
La1—O2 | 2.444 (8) | 2.444 (8) | 2.444 (8) |
La1—O2iv | 2.774 (8) | 2.774 (8) | 2.774 (8) |
La1—O3iii | 2.423 (6) | 2.423 (6) | 2.423 (6) |
La1—O3iv | 2.754 (6) | 2.754 (6) | 2.754 (6) |
La1—Ti121v | 3.433 (3) | 3.433 (3) | 3.433 (3) |
La1—Fe121v | 3.433 (3) | 3.433 (3) | 3.433 (3) |
La1—Ti221v | 3.438 (3) | 3.438 (3) | 3.438 (3) |
La1—Fe221v | 3.438 (3) | 3.438 (3) | 3.438 (3) |
La1—O11vi | 2.380 (18) | 2.380 (18) | 2.380 (18) |
La1—O11vii | 3.169 (18) | 3.169 (18) | 3.169 (18) |
La1—O21vi | 2.39 (2) | 2.39 (2) | 2.39 (2) |
La1—O31viii | 2.42 (2) | 2.42 (2) | 2.42 (2) |
La2—Ti13i | 3.3788 (5) | 3.3788 (5) | 3.3788 (5) |
La2—Ti13ix | 3.3606 (4) | 3.3606 (4) | 3.3606 (4) |
La2—Fe13i | 3.3788 (5) | 3.3788 (5) | 3.3788 (5) |
La2—Fe13ix | 3.3606 (4) | 3.3606 (4) | 3.3606 (4) |
La2—Ti23ii | 3.3776 (5) | 3.3776 (5) | 3.3776 (5) |
La2—Fe23ii | 3.3776 (5) | 3.3776 (5) | 3.3776 (5) |
La2—O1i | 2.538 (8) | 2.538 (8) | 2.538 (8) |
La2—O2 | 2.440 (15) | 2.440 (15) | 2.440 (15) |
La2—O2ix | 2.538 (15) | 2.538 (15) | 2.538 (15) |
La2—O2iv | 3.483 (14) | 3.483 (14) | 3.483 (14) |
La2—O3iii | 2.384 (15) | 2.384 (15) | 2.384 (15) |
La2—O3iv | 3.433 (13) | 3.433 (13) | 3.433 (13) |
La2—O21x | 3.433 (11) | 3.433 (11) | 3.433 (11) |
La2—O31xi | 3.461 (11) | 3.461 (11) | 3.461 (11) |
La3—Ti13xii | 3.4931 (5) | 3.4931 (5) | 3.4931 (5) |
La3—Fe13xii | 3.4931 (5) | 3.4931 (5) | 3.4931 (5) |
La3—Ti23iv | 3.4911 (5) | 3.4911 (5) | 3.4911 (5) |
La3—Ti23xii | 3.4621 (5) | 3.4621 (5) | 3.4621 (5) |
La3—Fe23iv | 3.4911 (5) | 3.4911 (5) | 3.4911 (5) |
La3—Fe23xii | 3.4621 (5) | 3.4621 (5) | 3.4621 (5) |
La3—O1i | 2.781 (8) | 2.781 (8) | 2.781 (8) |
La3—O1 | 3.128 (8) | 3.128 (8) | 3.128 (8) |
La3—O2 | 2.848 (14) | 2.848 (14) | 2.848 (14) |
La3—O2iv | 2.515 (15) | 2.515 (15) | 2.515 (15) |
La3—O3iii | 2.776 (13) | 2.776 (13) | 2.776 (13) |
La3—O3iv | 2.436 (15) | 2.436 (15) | 2.436 (15) |
La3—O3xiii | 3.111 (15) | 3.111 (15) | 3.111 (15) |
La3—O21xiv | 3.48 (3) | 3.48 (3) | 3.48 (3) |
La3—O21vi | 1.062 (11) | 1.062 (11) | 1.062 (11) |
La3—O31xv | 3.361 (11) | 3.361 (11) | 3.361 (11) |
La3—O31viii | 1.167 (11) | 1.167 (11) | 1.167 (11) |
Ti11—Fe11 | 0 | 0 | 0 |
Ti11—O1 | 1.9834 (16) | 1.9834 (16) | 1.9834 (16) |
Ti11—O1xii | 1.9834 (16) | 1.9834 (16) | 1.9834 (16) |
Ti11—O2 | 1.970 (8) | 1.970 (8) | 1.970 (8) |
Ti11—O2xii | 1.970 (8) | 1.970 (8) | 1.970 (8) |
Ti11—La11xvi | 3.2155 (10) | 3.2155 (10) | 3.2155 (10) |
Ti11—La11xvii | 3.4376 (9) | 3.4376 (9) | 3.4376 (9) |
Ti11—La11vi | 3.4376 (9) | 3.4376 (9) | 3.4376 (9) |
Ti11—La11vii | 3.2155 (10) | 3.2155 (10) | 3.2155 (10) |
Ti11—O31xviii | 3.12 (2) | 3.12 (2) | 3.12 (2) |
Ti11—O31viii | 3.12 (2) | 3.12 (2) | 3.12 (2) |
Fe11—O1 | 1.9834 (16) | 1.9834 (16) | 1.9834 (16) |
Fe11—O1xii | 1.9834 (16) | 1.9834 (16) | 1.9834 (16) |
Fe11—O2 | 1.970 (8) | 1.970 (8) | 1.970 (8) |
Fe11—O2xii | 1.970 (8) | 1.970 (8) | 1.970 (8) |
Fe11—La11xvi | 3.2155 (10) | 3.2155 (10) | 3.2155 (10) |
Fe11—La11xvii | 3.4376 (9) | 3.4376 (9) | 3.4376 (9) |
Fe11—La11vi | 3.4376 (9) | 3.4376 (9) | 3.4376 (9) |
Fe11—La11vii | 3.2155 (10) | 3.2155 (10) | 3.2155 (10) |
Fe11—O31xviii | 3.12 (2) | 3.12 (2) | 3.12 (2) |
Fe11—O31viii | 3.12 (2) | 3.12 (2) | 3.12 (2) |
Ti13—Fe13 | 0 | 0 | 0 |
Ti13—O1 | 1.987 (11) | 1.987 (11) | 1.987 (11) |
Ti13—O1xii | 2.007 (10) | 2.007 (10) | 2.007 (10) |
Ti13—O2 | 1.830 (15) | 1.830 (15) | 1.830 (15) |
Ti13—O2xii | 2.210 (14) | 2.210 (14) | 2.210 (14) |
Ti13—La11xvi | 3.3673 (11) | 3.3673 (11) | 3.3673 (11) |
Ti13—O21xvii | 3.153 (12) | 3.153 (12) | 3.153 (12) |
Ti13—O31xviii | 3.165 (11) | 3.165 (11) | 3.165 (11) |
Ti13—O31viii | 2.84 (3) | 2.84 (3) | 2.84 (3) |
Fe13—O1 | 1.987 (11) | 1.987 (11) | 1.987 (11) |
Fe13—O1xii | 2.007 (10) | 2.007 (10) | 2.007 (10) |
Fe13—O2 | 1.830 (15) | 1.830 (15) | 1.830 (15) |
Fe13—O2xii | 2.210 (14) | 2.210 (14) | 2.210 (14) |
Fe13—La11xvi | 3.3673 (11) | 3.3673 (11) | 3.3673 (11) |
Fe13—O21xvii | 3.153 (12) | 3.153 (12) | 3.153 (12) |
Fe13—O31xviii | 3.165 (11) | 3.165 (11) | 3.165 (11) |
Fe13—O31viii | 2.84 (3) | 2.84 (3) | 2.84 (3) |
Ti21—Fe21 | 0 | 0 | 0 |
Ti21—O1xix | 1.9816 (16) | 1.9816 (16) | 1.9816 (16) |
Ti21—O1xii | 1.9816 (16) | 1.9816 (16) | 1.9816 (16) |
Ti21—O3 | 1.966 (6) | 1.966 (6) | 1.966 (6) |
Ti21—O3xx | 1.966 (6) | 1.966 (6) | 1.966 (6) |
Ti21—La11xvi | 3.2194 (10) | 3.2194 (10) | 3.2194 (10) |
Ti21—La11xvii | 3.4441 (10) | 3.4441 (10) | 3.4441 (10) |
Ti21—La11xxi | 3.4441 (10) | 3.4441 (10) | 3.4441 (10) |
Ti21—La11xxii | 3.2194 (10) | 3.2194 (10) | 3.2194 (10) |
Ti21—O21xvii | 3.20 (2) | 3.20 (2) | 3.20 (2) |
Ti21—O21xxi | 3.20 (2) | 3.20 (2) | 3.20 (2) |
Fe21—O1xix | 1.9816 (16) | 1.9816 (16) | 1.9816 (16) |
Fe21—O1xii | 1.9816 (16) | 1.9816 (16) | 1.9816 (16) |
Fe21—O3 | 1.966 (6) | 1.966 (6) | 1.966 (6) |
Fe21—O3xx | 1.966 (6) | 1.966 (6) | 1.966 (6) |
Fe21—La11xvi | 3.2194 (10) | 3.2194 (10) | 3.2194 (10) |
Fe21—La11xvii | 3.4441 (10) | 3.4441 (10) | 3.4441 (10) |
Fe21—La11xxi | 3.4441 (10) | 3.4441 (10) | 3.4441 (10) |
Fe21—La11xxii | 3.2194 (10) | 3.2194 (10) | 3.2194 (10) |
Fe21—O21xvii | 3.20 (2) | 3.20 (2) | 3.20 (2) |
Fe21—O21xxi | 3.20 (2) | 3.20 (2) | 3.20 (2) |
Ti23—Fe23 | 0 | 0 | 0 |
Ti23—O1xix | 2.022 (11) | 2.022 (11) | 2.022 (11) |
Ti23—O1xii | 1.981 (10) | 1.981 (10) | 1.981 (10) |
Ti23—O3 | 1.773 (15) | 1.773 (15) | 1.773 (15) |
Ti23—O3xx | 2.258 (13) | 2.258 (13) | 2.258 (13) |
Ti23—La11xvi | 3.4031 (11) | 3.4031 (11) | 3.4031 (11) |
Ti23—O21xxiii | 3.068 (11) | 3.068 (11) | 3.068 (11) |
Ti23—O21xvii | 3.182 (12) | 3.182 (12) | 3.182 (12) |
Ti23—O21xxi | 3.12 (3) | 3.12 (3) | 3.12 (3) |
Ti23—O31x | 3.147 (11) | 3.147 (11) | 3.147 (11) |
Ti23—O31xviii | 2.957 (11) | 2.957 (11) | 2.957 (11) |
Fe23—O1xix | 2.022 (11) | 2.022 (11) | 2.022 (11) |
Fe23—O1xii | 1.981 (10) | 1.981 (10) | 1.981 (10) |
Fe23—O3 | 1.773 (15) | 1.773 (15) | 1.773 (15) |
Fe23—O3xx | 2.258 (13) | 2.258 (13) | 2.258 (13) |
Fe23—La11xvi | 3.4031 (11) | 3.4031 (11) | 3.4031 (11) |
Fe23—O21xxiii | 3.068 (11) | 3.068 (11) | 3.068 (11) |
Fe23—O21xvii | 3.182 (12) | 3.182 (12) | 3.182 (12) |
Fe23—O21xxi | 3.12 (3) | 3.12 (3) | 3.12 (3) |
Fe23—O31x | 3.147 (11) | 3.147 (11) | 3.147 (11) |
Fe23—O31xviii | 2.957 (11) | 2.957 (11) | 2.957 (11) |
O1—O2 | 2.835 (14) | 2.779 (8) | 2.942 (18) |
O1—O2xii | 2.806 (14) | 2.738 (18) | 2.868 (17) |
O1—O3iii | 2.832 (13) | 2.778 (6) | 2.930 (18) |
O1—O3xii | 2.799 (14) | 2.713 (18) | 2.879 (17) |
O1—La11vi | 2.806 (5) | 2.754 (9) | 2.8579 (15) |
O1—La11vii | 2.572 (5) | 2.5617 (15) | 2.583 (8) |
O1—O11xxiv | 3.374 (18) | 3.360 (19) | 3.388 (17) |
O1—O21xxv | 4.04 (2) | 3.25 (3) | 4.608 (15) |
O1—O21vi | 3.31 (2) | 2.767 (14) | 3.96 (3) |
O1—O31xviii | 3.99 (2) | 3.10 (3) | 4.633 (15) |
O1—O31viii | 3.11 (2) | 2.631 (14) | 3.66 (3) |
O2—O2iv | 3.393 (17) | 3.36 (2) | 3.459 (11) |
O2—O3iii | 3.411 (17) | 3.20 (2) | 3.66 (2) |
O2—La11xvii | 3.210 (11) | 3.153 (8) | 3.267 (14) |
O2—La11vii | 2.661 (11) | 2.656 (14) | 2.665 (8) |
O2—Ti121xxvi | 1.836 (14) | 1.836 (14) | 1.836 (14) |
O2—Ti121vii | 2.154 (8) | 2.154 (8) | 2.154 (8) |
O2—Fe121xxvi | 1.836 (14) | 1.836 (14) | 1.836 (14) |
O2—Fe121vii | 2.154 (8) | 2.154 (8) | 2.154 (8) |
O2—O11xxvi | 2.79 (2) | 2.77 (2) | 2.82 (2) |
O2—O11vii | 2.79 (2) | 2.76 (2) | 2.81 (2) |
O2—O21xxvi | 3.88 (2) | 2.997 (19) | 4.93 (3) |
O2—O21vi | 4.23 (2) | 3.240 (18) | 5.30 (3) |
O2—O21vii | 3.83 (3) | 3.05 (3) | 4.61 (3) |
O2—O31xxvii | 2.80 (2) | 2.16 (3) | 3.228 (19) |
O2—O31viii | 3.40 (2) | 3.299 (18) | 3.58 (2) |
O2—O31xxviii | 2.31 (3) | 2.29 (3) | 2.34 (3) |
O3—O3xxix | 3.249 (16) | 3.17 (2) | 3.403 (9) |
O3—La11xvii | 3.246 (10) | 3.181 (6) | 3.311 (13) |
O3—La11xxii | 2.700 (10) | 2.692 (6) | 2.709 (13) |
O3—Ti221xxvii | 1.832 (13) | 1.832 (13) | 1.832 (13) |
O3—Ti221vii | 2.176 (6) | 2.176 (6) | 2.176 (6) |
O3—Fe221xxvii | 1.832 (13) | 1.832 (13) | 1.832 (13) |
O3—Fe221vii | 2.176 (6) | 2.176 (6) | 2.176 (6) |
O3—O11xxvi | 2.85 (2) | 2.81 (2) | 2.89 (2) |
O3—O11xxii | 2.83 (2) | 2.79 (2) | 2.87 (2) |
O3—O21xxiii | 2.143 (19) | 2.143 (19) | 2.143 (19) |
O3—O21xxvi | 2.55 (2) | 1.80 (3) | 3.031 (19) |
O3—O21xxi | 3.35 (2) | 3.240 (18) | 3.57 (2) |
O3—O21xxii | 2.38 (3) | 2.32 (3) | 2.45 (3) |
O3—O31x | 2.146 (19) | 2.146 (19) | 2.146 (19) |
O3—O31xxvii | 3.90 (2) | 3.011 (19) | 4.97 (3) |
O3—O31vi | 4.08 (2) | 3.119 (18) | 5.10 (3) |
O3—O31vii | 3.74 (3) | 3.01 (3) | 4.48 (3) |
La11—Ti121i | 3.367 (3) | 3.367 (3) | 3.367 (3) |
La11—Ti121 | 3.450 (3) | 3.450 (3) | 3.450 (3) |
La11—Ti121xxx | 3.413 (3) | 3.413 (3) | 3.413 (3) |
La11—Ti121xxxi | 3.365 (3) | 3.365 (3) | 3.365 (3) |
La11—Fe121i | 3.367 (3) | 3.367 (3) | 3.367 (3) |
La11—Fe121 | 3.450 (3) | 3.450 (3) | 3.450 (3) |
La11—Fe121xxx | 3.413 (3) | 3.413 (3) | 3.413 (3) |
La11—Fe121xxxi | 3.365 (3) | 3.365 (3) | 3.365 (3) |
La11—Ti221ii | 3.387 (3) | 3.387 (3) | 3.387 (3) |
La11—Ti221iii | 3.457 (3) | 3.457 (3) | 3.457 (3) |
La11—Ti221xxx | 3.406 (3) | 3.406 (3) | 3.406 (3) |
La11—Ti221xxxi | 3.370 (3) | 3.370 (3) | 3.370 (3) |
La11—Fe221ii | 3.387 (3) | 3.387 (3) | 3.387 (3) |
La11—Fe221iii | 3.457 (3) | 3.457 (3) | 3.457 (3) |
La11—Fe221xxx | 3.406 (3) | 3.406 (3) | 3.406 (3) |
La11—Fe221xxxi | 3.370 (3) | 3.370 (3) | 3.370 (3) |
La11—O11i | 2.700 (16) | 2.640 (16) | 2.760 (16) |
La11—O11 | 2.914 (16) | 2.879 (16) | 2.949 (16) |
La11—O21 | 2.76 (3) | 2.10 (2) | 3.42 (3) |
La11—O21xxxii | 3.38 (3) | 2.97 (3) | 3.80 (2) |
La11—O31iii | 2.50 (2) | 1.91 (2) | 3.09 (3) |
La11—O31xxxiii | 3.25 (3) | 2.71 (3) | 3.80 (2) |
Ti121—Fe121 | 0 | 0 | 0 |
Ti121—O11 | 1.92 (2) | 1.92 (2) | 1.92 (2) |
Ti121—O11xxxi | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti121—O21xxxi | 2.81 (2) | 2.81 (2) | 2.81 (2) |
Ti121—O31iii | 0.94 (3) | 0.94 (3) | 0.94 (3) |
Ti121—O31xxxiv | 1.89 (2) | 1.89 (2) | 1.89 (2) |
Fe121—O11 | 1.92 (2) | 1.92 (2) | 1.92 (2) |
Fe121—O11xxxi | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe121—O21xxxi | 2.81 (2) | 2.81 (2) | 2.81 (2) |
Fe121—O31iii | 0.94 (3) | 0.94 (3) | 0.94 (3) |
Fe121—O31xxxiv | 1.89 (2) | 1.89 (2) | 1.89 (2) |
Ti221—Fe221 | 0 | 0 | 0 |
Ti221—O11xix | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Ti221—O11xxxi | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Ti221—O21xix | 0.67 (3) | 0.67 (3) | 0.67 (3) |
Ti221—O21xxxi | 1.70 (2) | 1.70 (2) | 1.70 (2) |
Ti221—O31xxxiv | 2.78 (2) | 2.78 (2) | 2.78 (2) |
Fe221—O11xix | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Fe221—O11xxxi | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Fe221—O21xix | 0.67 (3) | 0.67 (3) | 0.67 (3) |
Fe221—O21xxxi | 1.70 (2) | 1.70 (2) | 1.70 (2) |
Fe221—O31xxxiv | 2.78 (2) | 2.78 (2) | 2.78 (2) |
O11—O21 | 1.80 (3) | 1.24 (3) | 2.37 (4) |
O11—O21xxxv | 2.72 (3) | 1.91 (4) | 3.52 (3) |
O11—O31iii | 1.82 (3) | 1.34 (3) | 2.29 (4) |
O11—O31xxxiv | 2.82 (3) | 2.04 (4) | 3.60 (3) |
O21—O21xxxv | 1.97 (4) | 1.97 (4) | 1.97 (4) |
O21—O31xxxvi | 6.02 (3) | 3.40 (4) | 8.012 (16) |
O21—O31iii | 1.96 (3) | 0.242 (16) | 4.46 (4) |
O21—O31xxxi | 4.33 (4) | 2.86 (4) | 5.80 (4) |
O21—O31xxxiv | 4.52 (4) | 3.10 (4) | 5.95 (4) |
O31—O31xxxvii | 2.47 (4) | 2.47 (4) | 2.47 (4) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) x1−1, x2, x3−1, x4; (iii) x1−1, x2, x3, x4; (iv) −x1+1/2, −x2, −x3, −x4; (v) −x1+3/4, −x2, x3−1/2, −x4+3/4; (vi) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (vii) x1−1/2, x2+1/2, −x3+1/2, x4+1/2; (viii) x1−3/2, x2−1/2, −x3+1/2, x4+1/2; (ix) −x1+1/4, −x2+1, x3−1/2, −x4+1/4; (x) x1−1/2, x2, x3, x4+1/2; (xi) x1−3/2, x2, x3, x4+1/2; (xii) −x1+1/2, −x2, −x3+1, −x4; (xiii) x1−1, x2−1/2, −x3+1/2, x4; (xiv) −x1−1/4, −x2+1, x3−1/2, −x4+3/4; (xv) −x1+1, −x2, −x3, −x4+1/2; (xvi) −x1+3/4, −x2, x3+1/2, −x4+3/4; (xvii) −x1+3/4, −x2+1, x3+1/2, −x4+3/4; (xviii) −x1+7/4, −x2+1, x3+1/2, −x4+3/4; (xix) x1+1, x2, x3, x4; (xx) −x1+3/2, −x2, −x3+1, −x4; (xxi) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (xxii) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (xxiii) x1+1/2, x2, x3, x4+1/2; (xxiv) x1−1/2, x2−1/2, −x3+3/2, x4+1/2; (xxv) −x1−1/4, −x2+1, x3+1/2, −x4+3/4; (xxvi) −x1+3/4, −x2+1, x3−1/2, −x4+3/4; (xxvii) −x1+7/4, −x2+1, x3−1/2, −x4+3/4; (xxviii) x1−3/2, x2+1/2, −x3+1/2, x4+1/2; (xxix) −x1+3/2, −x2, −x3, −x4; (xxx) −x1+1, −x2+1, −x3, −x4+1/2; (xxxi) −x1+1, −x2+1, −x3+1, −x4+1/2; (xxxii) −x1, −x2+1, −x3, −x4+1/2; (xxxiii) −x1+2, −x2+1, −x3, −x4+1/2; (xxxiv) −x1+2, −x2+1, −x3+1, −x4+1/2; (xxxv) −x1, −x2+1, −x3+1, −x4+1/2; (xxxvi) x1−2, x2, x3, x4; (xxxvii) −x1+3, −x2+1, −x3+1, −x4+1/2. |
Fe0.615La3.333O11.333Ti2.718 | V = 226.55 (9) Å3 |
Mr = 808.8 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 178 |
q = 0.083333b* | Dx = 5.915 Mg m−3 |
a = 7.8295 (16) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.2213 (14) Å | µ = 18.61 mm−1 |
c = 5.5418 (12) Å | T = 200 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.038 |
Radiation source: X-ray tube | θmax = 36.4°, θmin = 2.6° |
Graphite monochromator | h = −13→13 |
51050 measured reflections | k = −8→8 |
6471 independent reflections | l = −9→9 |
6204 reflections with I > 3σ(I) |
Refinement on F | 8 constraints |
R[F2 > 2σ(F2)] = 0.029 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.042 | (Δ/σ)max = 0.014 |
S = 2.59 | Δρmax = 4.15 e Å−3 |
6471 reflections | Δρmin = −3.30 e Å−3 |
147 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 1410 (60) |
Fe0.615La3.333O11.333Ti2.718 | β = 90° |
Mr = 808.8 | V = 226.55 (9) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.083333b* | Mo Kα radiation |
a = 7.8295 (16) Å | µ = 18.61 mm−1 |
b = 5.2213 (14) Å | T = 200 K |
c = 5.5418 (12) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 6204 reflections with I > 3σ(I) |
51050 measured reflections | Rint = 0.038 |
6471 independent reflections |
R[F2 > 2σ(F2)] = 0.029 | 147 parameters |
wR(F2) = 0.042 | 0 restraints |
S = 2.59 | Δρmax = 4.15 e Å−3 |
6471 reflections | Δρmin = −3.30 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.000364 (18) | −0.01673 (3) | 0.00277 (2) | 0.00289 (4) | 0.125 |
La2 | −0.00119 (4) | 0.29468 (4) | −0.08986 (4) | 0.00324 (5) | 0.0417 |
La3 | −0.00307 (4) | −0.22746 (5) | 0.04688 (5) | 0.00691 (6) | 0.0417 |
Ti11 | 0.25 | 0 | 0.5 | 0.00171 (10) | 0.0217 (8) |
Fe11 | 0.25 | 0 | 0.5 | 0.00171 (10) | 0.0200 (8) |
Ti12 | 0.25 | 0 | 0.5 | 0.00171 (10) | 0.0359 (7) |
Fe12 | 0.25 | 0 | 0.5 | 0.00171 (10) | 0.0057 (7) |
Ti13 | 0.25 | 0 | 0.5 | 0.00171 (10) | 0.0416 (6) |
Fe13 | 0.25 | 0 | 0.5 | 0.00171 (10) | 0.0001 (6) |
Ti21 | 0.75 | 0 | 0.5 | 0.00149 (10) | 0.0217 (8) |
Fe21 | 0.75 | 0 | 0.5 | 0.00149 (10) | 0.0200 (8) |
Ti22 | 0.75 | 0 | 0.5 | 0.00149 (10) | 0.0371 (6) |
Fe22 | 0.75 | 0 | 0.5 | 0.00149 (10) | 0.0045 (6) |
Ti23 | 0.75 | 0 | 0.5 | 0.00149 (10) | 0.0399 (6) |
Fe23 | 0.75 | 0 | 0.5 | 0.00149 (10) | 0.0017 (6) |
O1 | −0.0001 (2) | 0.0036 (3) | 0.5544 (3) | 0.0045 (3) | 0.2083 |
O2 | 0.2265 (2) | 0.2148 (3) | 0.2074 (2) | 0.0045 (3) | 0.25 |
O3 | 0.77499 (19) | 0.2056 (3) | 0.2024 (2) | 0.0046 (3) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00199 (7) | 0.00384 (7) | 0.00283 (7) | 0.00030 (8) | −0.00013 (6) | −0.00126 (3) |
La2 | 0.00141 (8) | 0.00564 (10) | 0.00266 (8) | −0.00075 (10) | 0.00081 (10) | −0.00198 (7) |
La3 | 0.00113 (8) | 0.01322 (12) | 0.00638 (9) | 0.00096 (11) | −0.00008 (12) | −0.00508 (8) |
Ti11 | 0.00205 (17) | 0.0016 (2) | 0.00144 (17) | 0.0000 (3) | −0.00072 (19) | −0.00007 (12) |
Fe11 | 0.00205 (17) | 0.0016 (2) | 0.00144 (17) | 0.0000 (3) | −0.00072 (19) | −0.00007 (12) |
Ti12 | 0.00205 (17) | 0.0016 (2) | 0.00144 (17) | 0.0000 (3) | −0.00072 (19) | −0.00007 (12) |
Fe12 | 0.00205 (17) | 0.0016 (2) | 0.00144 (17) | 0.0000 (3) | −0.00072 (19) | −0.00007 (12) |
Ti13 | 0.00205 (17) | 0.0016 (2) | 0.00144 (17) | 0.0000 (3) | −0.00072 (19) | −0.00007 (12) |
Fe13 | 0.00205 (17) | 0.0016 (2) | 0.00144 (17) | 0.0000 (3) | −0.00072 (19) | −0.00007 (12) |
Ti21 | 0.00205 (17) | 0.00145 (19) | 0.00098 (17) | −0.0002 (3) | −0.00042 (19) | 0.00023 (12) |
Fe21 | 0.00205 (17) | 0.00145 (19) | 0.00098 (17) | −0.0002 (3) | −0.00042 (19) | 0.00023 (12) |
Ti22 | 0.00205 (17) | 0.00145 (19) | 0.00098 (17) | −0.0002 (3) | −0.00042 (19) | 0.00023 (12) |
Fe22 | 0.00205 (17) | 0.00145 (19) | 0.00098 (17) | −0.0002 (3) | −0.00042 (19) | 0.00023 (12) |
Ti23 | 0.00205 (17) | 0.00145 (19) | 0.00098 (17) | −0.0002 (3) | −0.00042 (19) | 0.00023 (12) |
Fe23 | 0.00205 (17) | 0.00145 (19) | 0.00098 (17) | −0.0002 (3) | −0.00042 (19) | 0.00023 (12) |
O1 | 0.0027 (5) | 0.0045 (6) | 0.0062 (5) | −0.0005 (6) | 0.0003 (4) | −0.0008 (4) |
O2 | 0.0050 (6) | 0.0045 (6) | 0.0041 (5) | 0.0002 (4) | 0.0000 (4) | 0.0007 (4) |
O3 | 0.0060 (6) | 0.0043 (6) | 0.0034 (5) | 0.0002 (4) | 0.0006 (4) | 0.0021 (4) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.40612 (13) | 3.40612 (13) | 3.40612 (13) |
La1—Ti11 | 3.39173 (13) | 3.39173 (13) | 3.39173 (13) |
La1—Fe11i | 3.40612 (13) | 3.40612 (13) | 3.40612 (13) |
La1—Fe11 | 3.39173 (13) | 3.39173 (13) | 3.39173 (13) |
La1—Ti21ii | 3.40422 (13) | 3.40422 (13) | 3.40422 (13) |
La1—Ti21iii | 3.38982 (13) | 3.38982 (13) | 3.38982 (13) |
La1—Fe21ii | 3.40422 (13) | 3.40422 (13) | 3.40422 (13) |
La1—Fe21iii | 3.38982 (13) | 3.38982 (13) | 3.38982 (13) |
La1—O1i | 2.4655 (16) | 2.4655 (16) | 2.4655 (16) |
La1—O1 | 3.0903 (16) | 3.0903 (16) | 3.0903 (16) |
La1—O2 | 2.446 (8) | 2.446 (8) | 2.446 (8) |
La1—O2iv | 2.774 (8) | 2.774 (8) | 2.774 (8) |
La1—O3iii | 2.426 (6) | 2.426 (6) | 2.426 (6) |
La1—O3iv | 2.755 (6) | 2.755 (6) | 2.755 (6) |
La1—Ti121v | 3.431 (3) | 3.431 (3) | 3.431 (3) |
La1—Fe121v | 3.431 (3) | 3.431 (3) | 3.431 (3) |
La1—Ti221v | 3.444 (3) | 3.444 (3) | 3.444 (3) |
La1—Fe221v | 3.444 (3) | 3.444 (3) | 3.444 (3) |
La1—O11vi | 2.382 (17) | 2.382 (17) | 2.382 (17) |
La1—O11vii | 3.181 (18) | 3.181 (18) | 3.181 (18) |
La1—O21vi | 2.41 (2) | 2.41 (2) | 2.41 (2) |
La1—O31viii | 2.41 (2) | 2.41 (2) | 2.41 (2) |
La2—Ti13i | 3.3846 (5) | 3.3846 (5) | 3.3846 (5) |
La2—Ti13ix | 3.3617 (4) | 3.3617 (4) | 3.3617 (4) |
La2—Fe13i | 3.3846 (5) | 3.3846 (5) | 3.3846 (5) |
La2—Fe13ix | 3.3617 (4) | 3.3617 (4) | 3.3617 (4) |
La2—Ti23ii | 3.3822 (5) | 3.3822 (5) | 3.3822 (5) |
La2—Fe23ii | 3.3822 (5) | 3.3822 (5) | 3.3822 (5) |
La2—O1i | 2.545 (8) | 2.545 (8) | 2.545 (8) |
La2—O2 | 2.444 (15) | 2.444 (15) | 2.444 (15) |
La2—O2ix | 2.542 (15) | 2.542 (15) | 2.542 (15) |
La2—O2iv | 3.480 (14) | 3.480 (14) | 3.480 (14) |
La2—O3iii | 2.386 (15) | 2.386 (15) | 2.386 (15) |
La2—O3iv | 3.434 (13) | 3.434 (13) | 3.434 (13) |
La2—O21x | 3.434 (11) | 3.434 (11) | 3.434 (11) |
La2—O31xi | 3.463 (11) | 3.463 (11) | 3.463 (11) |
La3—Ti13xii | 3.4945 (5) | 3.4945 (5) | 3.4945 (5) |
La3—Fe13xii | 3.4945 (5) | 3.4945 (5) | 3.4945 (5) |
La3—Ti23xii | 3.4651 (5) | 3.4651 (5) | 3.4651 (5) |
La3—Fe23xii | 3.4651 (5) | 3.4651 (5) | 3.4651 (5) |
La3—O1i | 2.796 (7) | 2.796 (7) | 2.796 (7) |
La3—O1 | 3.127 (7) | 3.127 (7) | 3.127 (7) |
La3—O2 | 2.856 (13) | 2.856 (13) | 2.856 (13) |
La3—O2iv | 2.517 (15) | 2.517 (15) | 2.517 (15) |
La3—O3iii | 2.782 (13) | 2.782 (13) | 2.782 (13) |
La3—O3iv | 2.441 (15) | 2.441 (15) | 2.441 (15) |
La3—O3xiii | 3.099 (15) | 3.099 (15) | 3.099 (15) |
La3—O21vi | 1.057 (11) | 1.057 (11) | 1.057 (11) |
La3—O31xiv | 3.383 (11) | 3.383 (11) | 3.383 (11) |
La3—O31viii | 1.152 (11) | 1.152 (11) | 1.152 (11) |
Ti11—Fe11 | 0 | 0 | 0 |
Ti11—O1 | 1.9829 (16) | 1.9829 (16) | 1.9829 (16) |
Ti11—O1xii | 1.9829 (16) | 1.9829 (16) | 1.9829 (16) |
Ti11—O2 | 1.970 (7) | 1.970 (7) | 1.970 (7) |
Ti11—O2xii | 1.970 (7) | 1.970 (7) | 1.970 (7) |
Ti11—La11xv | 3.2181 (11) | 3.2181 (11) | 3.2181 (11) |
Ti11—La11xvi | 3.4409 (10) | 3.4409 (10) | 3.4409 (10) |
Ti11—La11vi | 3.4409 (10) | 3.4409 (10) | 3.4409 (10) |
Ti11—La11vii | 3.2181 (11) | 3.2181 (11) | 3.2181 (11) |
Ti11—O31xvii | 3.09 (2) | 3.09 (2) | 3.09 (2) |
Ti11—O31viii | 3.09 (2) | 3.09 (2) | 3.09 (2) |
Fe11—O1 | 1.9829 (16) | 1.9829 (16) | 1.9829 (16) |
Fe11—O1xii | 1.9829 (16) | 1.9829 (16) | 1.9829 (16) |
Fe11—O2 | 1.970 (7) | 1.970 (7) | 1.970 (7) |
Fe11—O2xii | 1.970 (7) | 1.970 (7) | 1.970 (7) |
Fe11—La11xv | 3.2181 (11) | 3.2181 (11) | 3.2181 (11) |
Fe11—La11xvi | 3.4409 (10) | 3.4409 (10) | 3.4409 (10) |
Fe11—La11vi | 3.4409 (10) | 3.4409 (10) | 3.4409 (10) |
Fe11—La11vii | 3.2181 (11) | 3.2181 (11) | 3.2181 (11) |
Fe11—O31xvii | 3.09 (2) | 3.09 (2) | 3.09 (2) |
Fe11—O31viii | 3.09 (2) | 3.09 (2) | 3.09 (2) |
Ti13—Fe13 | 0 | 0 | 0 |
Ti13—O1 | 1.989 (11) | 1.989 (11) | 1.989 (11) |
Ti13—O1xii | 2.003 (10) | 2.003 (10) | 2.003 (10) |
Ti13—O2 | 1.830 (15) | 1.830 (15) | 1.830 (15) |
Ti13—O2xii | 2.217 (13) | 2.217 (13) | 2.217 (13) |
Ti13—La11xv | 3.3712 (11) | 3.3712 (11) | 3.3712 (11) |
Ti13—O21xvi | 3.161 (11) | 3.161 (11) | 3.161 (11) |
Ti13—O31xvii | 3.144 (11) | 3.144 (11) | 3.144 (11) |
Ti13—O31viii | 2.80 (3) | 2.80 (3) | 2.80 (3) |
Fe13—O1 | 1.989 (11) | 1.989 (11) | 1.989 (11) |
Fe13—O1xii | 2.003 (10) | 2.003 (10) | 2.003 (10) |
Fe13—O2 | 1.830 (15) | 1.830 (15) | 1.830 (15) |
Fe13—O2xii | 2.217 (13) | 2.217 (13) | 2.217 (13) |
Fe13—La11xv | 3.3712 (11) | 3.3712 (11) | 3.3712 (11) |
Fe13—O21xvi | 3.161 (11) | 3.161 (11) | 3.161 (11) |
Fe13—O31xvii | 3.144 (11) | 3.144 (11) | 3.144 (11) |
Fe13—O31viii | 2.80 (3) | 2.80 (3) | 2.80 (3) |
Ti21—Fe21 | 0 | 0 | 0 |
Ti21—O1xviii | 1.9843 (16) | 1.9843 (16) | 1.9843 (16) |
Ti21—O1xii | 1.9843 (16) | 1.9843 (16) | 1.9843 (16) |
Ti21—O3 | 1.970 (6) | 1.970 (6) | 1.970 (6) |
Ti21—O3xix | 1.970 (6) | 1.970 (6) | 1.970 (6) |
Ti21—La11xv | 3.2203 (11) | 3.2203 (11) | 3.2203 (11) |
Ti21—La11xvi | 3.4427 (10) | 3.4427 (10) | 3.4427 (10) |
Ti21—La11xx | 3.4427 (10) | 3.4427 (10) | 3.4427 (10) |
Ti21—La11xxi | 3.2203 (11) | 3.2203 (11) | 3.2203 (11) |
Ti21—O21xvi | 3.23 (2) | 3.23 (2) | 3.23 (2) |
Ti21—O21xx | 3.23 (2) | 3.23 (2) | 3.23 (2) |
Fe21—O1xviii | 1.9843 (16) | 1.9843 (16) | 1.9843 (16) |
Fe21—O1xii | 1.9843 (16) | 1.9843 (16) | 1.9843 (16) |
Fe21—O3 | 1.970 (6) | 1.970 (6) | 1.970 (6) |
Fe21—O3xix | 1.970 (6) | 1.970 (6) | 1.970 (6) |
Fe21—La11xv | 3.2203 (11) | 3.2203 (11) | 3.2203 (11) |
Fe21—La11xvi | 3.4427 (10) | 3.4427 (10) | 3.4427 (10) |
Fe21—La11xx | 3.4427 (10) | 3.4427 (10) | 3.4427 (10) |
Fe21—La11xxi | 3.2203 (11) | 3.2203 (11) | 3.2203 (11) |
Fe21—O21xvi | 3.23 (2) | 3.23 (2) | 3.23 (2) |
Fe21—O21xx | 3.23 (2) | 3.23 (2) | 3.23 (2) |
Ti23—Fe23 | 0 | 0 | 0 |
Ti23—O1xviii | 2.020 (11) | 2.020 (11) | 2.020 (11) |
Ti23—O1xii | 1.983 (10) | 1.983 (10) | 1.983 (10) |
Ti23—O3 | 1.780 (15) | 1.780 (15) | 1.780 (15) |
Ti23—O3xix | 2.263 (13) | 2.263 (13) | 2.263 (13) |
Ti23—La11xv | 3.4019 (11) | 3.4019 (11) | 3.4019 (11) |
Ti23—O21xxii | 3.055 (11) | 3.055 (11) | 3.055 (11) |
Ti23—O21xvi | 3.202 (11) | 3.202 (11) | 3.202 (11) |
Ti23—O21xx | 3.17 (3) | 3.17 (3) | 3.17 (3) |
Ti23—O31x | 3.164 (11) | 3.164 (11) | 3.164 (11) |
Ti23—O31xvii | 2.962 (11) | 2.962 (11) | 2.962 (11) |
Fe23—O1xviii | 2.020 (11) | 2.020 (11) | 2.020 (11) |
Fe23—O1xii | 1.983 (10) | 1.983 (10) | 1.983 (10) |
Fe23—O3 | 1.780 (15) | 1.780 (15) | 1.780 (15) |
Fe23—O3xix | 2.263 (13) | 2.263 (13) | 2.263 (13) |
Fe23—La11xv | 3.4019 (11) | 3.4019 (11) | 3.4019 (11) |
Fe23—O21xxii | 3.055 (11) | 3.055 (11) | 3.055 (11) |
Fe23—O21xvi | 3.202 (11) | 3.202 (11) | 3.202 (11) |
Fe23—O21xx | 3.17 (3) | 3.17 (3) | 3.17 (3) |
Fe23—O31x | 3.164 (11) | 3.164 (11) | 3.164 (11) |
Fe23—O31xvii | 2.962 (11) | 2.962 (11) | 2.962 (11) |
O1—O2 | 2.836 (14) | 2.783 (8) | 2.941 (18) |
O1—O2xii | 2.806 (14) | 2.739 (18) | 2.873 (17) |
O1—O3iii | 2.836 (13) | 2.787 (6) | 2.931 (18) |
O1—O3xii | 2.804 (14) | 2.721 (18) | 2.887 (16) |
O1—La11vi | 2.806 (5) | 2.757 (9) | 2.8560 (15) |
O1—La11vii | 2.575 (5) | 2.5662 (15) | 2.583 (8) |
O1—O11xxiii | 3.377 (17) | 3.368 (19) | 3.385 (16) |
O1—O21xxiv | 4.07 (2) | 3.30 (3) | 4.626 (15) |
O1—O21vi | 3.34 (2) | 2.783 (13) | 3.99 (3) |
O1—O31xvii | 3.96 (2) | 3.04 (3) | 4.612 (15) |
O1—O31viii | 3.09 (2) | 2.617 (13) | 3.64 (3) |
O2—O2iv | 3.397 (17) | 3.36 (2) | 3.460 (11) |
O2—O3iii | 3.416 (17) | 3.202 (19) | 3.66 (2) |
O2—La11xvi | 3.211 (11) | 3.158 (8) | 3.265 (14) |
O2—La11vii | 2.668 (11) | 2.664 (14) | 2.672 (8) |
O2—Ti121xxv | 1.834 (13) | 1.834 (13) | 1.834 (13) |
O2—Ti121vii | 2.159 (8) | 2.159 (8) | 2.159 (8) |
O2—Fe121xxv | 1.834 (13) | 1.834 (13) | 1.834 (13) |
O2—Fe121vii | 2.159 (8) | 2.159 (8) | 2.159 (8) |
O2—O11xxv | 2.81 (2) | 2.77 (2) | 2.84 (2) |
O2—O11vii | 2.80 (2) | 2.77 (2) | 2.84 (2) |
O2—O21xxv | 3.87 (2) | 2.988 (19) | 4.91 (3) |
O2—O21vi | 4.24 (2) | 3.251 (17) | 5.32 (3) |
O2—O21vii | 3.81 (3) | 3.03 (3) | 4.59 (3) |
O2—O31xxvi | 2.79 (2) | 2.15 (3) | 3.218 (19) |
O2—O31viii | 3.36 (2) | 3.26 (3) | 3.55 (2) |
O2—O31xxvii | 2.35 (3) | 2.35 (3) | 2.36 (3) |
O3—O3xxviii | 3.259 (16) | 3.18 (2) | 3.409 (9) |
O3—La11xvi | 3.243 (10) | 3.177 (6) | 3.310 (13) |
O3—La11xxi | 2.702 (10) | 2.695 (6) | 2.708 (13) |
O3—Ti221xxvi | 1.834 (13) | 1.834 (13) | 1.834 (13) |
O3—Ti221vii | 2.175 (6) | 2.175 (6) | 2.175 (6) |
O3—Fe221xxvi | 1.834 (13) | 1.834 (13) | 1.834 (13) |
O3—Fe221vii | 2.175 (6) | 2.175 (6) | 2.175 (6) |
O3—O11xxv | 2.83 (2) | 2.80 (2) | 2.86 (2) |
O3—O11xxi | 2.83 (2) | 2.79 (2) | 2.86 (2) |
O3—O21xxii | 2.128 (19) | 2.128 (19) | 2.128 (19) |
O3—O21xxv | 2.55 (2) | 1.79 (3) | 3.034 (19) |
O3—O21xx | 3.38 (2) | 3.257 (17) | 3.59 (2) |
O3—O21xxi | 2.36 (3) | 2.30 (2) | 2.42 (3) |
O3—O31x | 2.153 (19) | 2.153 (19) | 2.153 (19) |
O3—O31xxvi | 3.92 (2) | 3.024 (19) | 5.00 (3) |
O3—O31vi | 4.08 (2) | 3.115 (17) | 5.09 (3) |
O3—O31vii | 3.79 (3) | 3.04 (3) | 4.53 (3) |
La11—Ti121i | 3.376 (3) | 3.376 (3) | 3.376 (3) |
La11—Ti121 | 3.462 (3) | 3.462 (3) | 3.462 (3) |
La11—Ti121xxix | 3.415 (3) | 3.415 (3) | 3.415 (3) |
La11—Ti121xxx | 3.370 (3) | 3.370 (3) | 3.370 (3) |
La11—Fe121i | 3.376 (3) | 3.376 (3) | 3.376 (3) |
La11—Fe121 | 3.462 (3) | 3.462 (3) | 3.462 (3) |
La11—Fe121xxix | 3.415 (3) | 3.415 (3) | 3.415 (3) |
La11—Fe121xxx | 3.370 (3) | 3.370 (3) | 3.370 (3) |
La11—Ti221ii | 3.386 (3) | 3.386 (3) | 3.386 (3) |
La11—Ti221iii | 3.459 (3) | 3.459 (3) | 3.459 (3) |
La11—Ti221xxix | 3.411 (3) | 3.411 (3) | 3.411 (3) |
La11—Ti221xxx | 3.378 (3) | 3.378 (3) | 3.378 (3) |
La11—Fe221ii | 3.386 (3) | 3.386 (3) | 3.386 (3) |
La11—Fe221iii | 3.459 (3) | 3.459 (3) | 3.459 (3) |
La11—Fe221xxix | 3.411 (3) | 3.411 (3) | 3.411 (3) |
La11—Fe221xxx | 3.378 (3) | 3.378 (3) | 3.378 (3) |
La11—O11i | 2.706 (16) | 2.640 (16) | 2.772 (16) |
La11—O11 | 2.922 (16) | 2.883 (16) | 2.961 (16) |
La11—O21 | 2.77 (2) | 2.11 (2) | 3.44 (3) |
La11—O21xxxi | 3.40 (2) | 2.99 (3) | 3.81 (2) |
La11—O31iii | 2.52 (2) | 1.92 (2) | 3.12 (3) |
La11—O31xxxii | 3.24 (2) | 2.70 (3) | 3.78 (2) |
Ti121—Fe121 | 0 | 0 | 0 |
Ti121—O11 | 1.96 (2) | 1.96 (2) | 1.96 (2) |
Ti121—O11xxx | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti121—O21xxx | 2.79 (2) | 2.79 (2) | 2.79 (2) |
Ti121—O31iii | 0.99 (3) | 0.99 (3) | 0.99 (3) |
Ti121—O31xxxiii | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Fe121—O11 | 1.96 (2) | 1.96 (2) | 1.96 (2) |
Fe121—O11xxx | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe121—O21xxx | 2.79 (2) | 2.79 (2) | 2.79 (2) |
Fe121—O31iii | 0.99 (3) | 0.99 (3) | 0.99 (3) |
Fe121—O31xxxiii | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Ti221—Fe221 | 0 | 0 | 0 |
Ti221—O11xviii | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Ti221—O11xxx | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Ti221—O21xviii | 0.63 (3) | 0.63 (3) | 0.63 (3) |
Ti221—O21xxx | 1.70 (2) | 1.70 (2) | 1.70 (2) |
Ti221—O31xxxiii | 2.82 (2) | 2.82 (2) | 2.82 (2) |
Fe221—O11xviii | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Fe221—O11xxx | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Fe221—O21xviii | 0.63 (3) | 0.63 (3) | 0.63 (3) |
Fe221—O21xxx | 1.70 (2) | 1.70 (2) | 1.70 (2) |
Fe221—O31xxxiii | 2.82 (2) | 2.82 (2) | 2.82 (2) |
O11—O21 | 1.77 (3) | 1.22 (3) | 2.32 (4) |
O11—O21xxxiv | 2.70 (3) | 1.90 (4) | 3.50 (3) |
O11—O31iii | 1.86 (3) | 1.37 (3) | 2.36 (4) |
O11—O31xxxiii | 2.83 (3) | 2.05 (3) | 3.62 (3) |
O21—O21xxxiv | 1.92 (4) | 1.92 (4) | 1.92 (4) |
O21—O31xxxv | 6.02 (3) | 3.39 (4) | 8.005 (16) |
O21—O31iii | 1.98 (3) | 0.248 (16) | 4.49 (4) |
O21—O31xxx | 4.36 (4) | 2.87 (4) | 5.85 (4) |
O21—O31xxxiii | 4.50 (4) | 3.08 (4) | 5.91 (4) |
O31—O31xxxvi | 2.51 (3) | 2.51 (3) | 2.51 (3) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) x1−1, x2, x3−1, x4; (iii) x1−1, x2, x3, x4; (iv) −x1+1/2, −x2, −x3, −x4; (v) −x1+3/4, −x2, x3−1/2, −x4+3/4; (vi) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (vii) x1−1/2, x2+1/2, −x3+1/2, x4+1/2; (viii) x1−3/2, x2−1/2, −x3+1/2, x4+1/2; (ix) −x1+1/4, −x2+1, x3−1/2, −x4+1/4; (x) x1−1/2, x2, x3, x4+1/2; (xi) x1−3/2, x2, x3, x4+1/2; (xii) −x1+1/2, −x2, −x3+1, −x4; (xiii) x1−1, x2−1/2, −x3+1/2, x4; (xiv) −x1+1, −x2, −x3, −x4+1/2; (xv) −x1+3/4, −x2, x3+1/2, −x4+3/4; (xvi) −x1+3/4, −x2+1, x3+1/2, −x4+3/4; (xvii) −x1+7/4, −x2+1, x3+1/2, −x4+3/4; (xviii) x1+1, x2, x3, x4; (xix) −x1+3/2, −x2, −x3+1, −x4; (xx) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (xxi) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (xxii) x1+1/2, x2, x3, x4+1/2; (xxiii) x1−1/2, x2−1/2, −x3+3/2, x4+1/2; (xxiv) −x1−1/4, −x2+1, x3+1/2, −x4+3/4; (xxv) −x1+3/4, −x2+1, x3−1/2, −x4+3/4; (xxvi) −x1+7/4, −x2+1, x3−1/2, −x4+3/4; (xxvii) x1−3/2, x2+1/2, −x3+1/2, x4+1/2; (xxviii) −x1+3/2, −x2, −x3, −x4; (xxix) −x1+1, −x2+1, −x3, −x4+1/2; (xxx) −x1+1, −x2+1, −x3+1, −x4+1/2; (xxxi) −x1, −x2+1, −x3, −x4+1/2; (xxxii) −x1+2, −x2+1, −x3, −x4+1/2; (xxxiii) −x1+2, −x2+1, −x3+1, −x4+1/2; (xxxiv) −x1, −x2+1, −x3+1, −x4+1/2; (xxxv) x1−2, x2, x3, x4; (xxxvi) −x1+3, −x2+1, −x3+1, −x4+1/2. |
Fe0.615La3.333O11.333Ti2.718 | V = 226.82 (10) Å3 |
Mr = 808.8 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 178 |
q = 0.083333b* | Dx = 5.919 Mg m−3 |
a = 7.8339 (17) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.2222 (15) Å | µ = 18.62 mm−1 |
c = 5.5444 (13) Å | T = 250 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.045 |
Radiation source: X-ray tube | θmax = 36.5°, θmin = 2.6° |
Graphite monochromator | h = −13→13 |
58927 measured reflections | k = −8→8 |
6510 independent reflections | l = −9→9 |
6146 reflections with I > 3σ(I) |
Refinement on F | 8 constraints |
R[F2 > 2σ(F2)] = 0.033 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.048 | (Δ/σ)max = 0.006 |
S = 2.72 | Δρmax = 4.63 e Å−3 |
6510 reflections | Δρmin = −3.21 e Å−3 |
146 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 1370 (60) |
Fe0.615La3.333O11.333Ti2.718 | β = 90° |
Mr = 808.8 | V = 226.82 (10) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.083333b* | Mo Kα radiation |
a = 7.8339 (17) Å | µ = 18.62 mm−1 |
b = 5.2222 (15) Å | T = 250 K |
c = 5.5444 (13) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 6146 reflections with I > 3σ(I) |
58927 measured reflections | Rint = 0.045 |
6510 independent reflections |
R[F2 > 2σ(F2)] = 0.033 | 146 parameters |
wR(F2) = 0.048 | 0 restraints |
S = 2.72 | Δρmax = 4.63 e Å−3 |
6510 reflections | Δρmin = −3.21 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00034 (2) | −0.01624 (4) | 0.00265 (3) | 0.00405 (5) | 0.125 |
La2 | −0.00100 (5) | 0.29393 (5) | −0.08955 (5) | 0.00451 (6) | 0.0417 |
La3 | −0.00314 (5) | −0.22850 (6) | 0.04799 (5) | 0.00871 (7) | 0.0417 |
Ti11 | 0.25 | 0 | 0.5 | 0.00262 (12) | 0.0223 (9) |
Fe11 | 0.25 | 0 | 0.5 | 0.00262 (12) | 0.0194 (9) |
Ti12 | 0.25 | 0 | 0.5 | 0.00262 (12) | 0.0342 (7) |
Fe12 | 0.25 | 0 | 0.5 | 0.00262 (12) | 0.0074 (7) |
Ti13 | 0.25 | 0 | 0.5 | 0.00262 (12) | 0.0417 |
Ti21 | 0.75 | 0 | 0.5 | 0.00239 (12) | 0.0222 (9) |
Fe21 | 0.75 | 0 | 0.5 | 0.00239 (12) | 0.0194 (9) |
Ti22 | 0.75 | 0 | 0.5 | 0.00239 (12) | 0.0356 (7) |
Fe22 | 0.75 | 0 | 0.5 | 0.00239 (12) | 0.0061 (7) |
Ti23 | 0.75 | 0 | 0.5 | 0.00239 (12) | 0.0402 (6) |
Fe23 | 0.75 | 0 | 0.5 | 0.00239 (12) | 0.0015 (6) |
O1 | −0.0003 (2) | 0.0036 (3) | 0.5539 (3) | 0.0059 (4) | 0.2083 |
O2 | 0.2267 (2) | 0.2147 (3) | 0.2073 (3) | 0.0057 (4) | 0.25 |
O3 | 0.7743 (2) | 0.2060 (3) | 0.2025 (3) | 0.0057 (4) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00275 (8) | 0.00543 (9) | 0.00398 (8) | 0.00007 (10) | −0.00027 (8) | −0.00140 (4) |
La2 | 0.00208 (9) | 0.00777 (12) | 0.00369 (9) | −0.00109 (12) | 0.00083 (12) | −0.00232 (8) |
La3 | 0.00162 (10) | 0.01636 (15) | 0.00816 (11) | 0.00120 (14) | −0.00048 (14) | −0.00588 (10) |
Ti11 | 0.0029 (2) | 0.0029 (2) | 0.00200 (19) | −0.0012 (4) | −0.0002 (2) | −0.00018 (14) |
Fe11 | 0.0029 (2) | 0.0029 (2) | 0.00200 (19) | −0.0012 (4) | −0.0002 (2) | −0.00018 (14) |
Ti12 | 0.0029 (2) | 0.0029 (2) | 0.00200 (19) | −0.0012 (4) | −0.0002 (2) | −0.00018 (14) |
Fe12 | 0.0029 (2) | 0.0029 (2) | 0.00200 (19) | −0.0012 (4) | −0.0002 (2) | −0.00018 (14) |
Ti13 | 0.0029 (2) | 0.0029 (2) | 0.00200 (19) | −0.0012 (4) | −0.0002 (2) | −0.00018 (14) |
Ti21 | 0.0028 (2) | 0.0026 (2) | 0.00181 (19) | −0.0012 (3) | 0.0001 (2) | 0.00015 (14) |
Fe21 | 0.0028 (2) | 0.0026 (2) | 0.00181 (19) | −0.0012 (3) | 0.0001 (2) | 0.00015 (14) |
Ti22 | 0.0028 (2) | 0.0026 (2) | 0.00181 (19) | −0.0012 (3) | 0.0001 (2) | 0.00015 (14) |
Fe22 | 0.0028 (2) | 0.0026 (2) | 0.00181 (19) | −0.0012 (3) | 0.0001 (2) | 0.00015 (14) |
Ti23 | 0.0028 (2) | 0.0026 (2) | 0.00181 (19) | −0.0012 (3) | 0.0001 (2) | 0.00015 (14) |
Fe23 | 0.0028 (2) | 0.0026 (2) | 0.00181 (19) | −0.0012 (3) | 0.0001 (2) | 0.00015 (14) |
O1 | 0.0034 (6) | 0.0066 (7) | 0.0077 (7) | −0.0010 (7) | 0.0002 (5) | −0.0005 (5) |
O2 | 0.0055 (7) | 0.0062 (7) | 0.0053 (6) | 0.0003 (5) | 0.0000 (5) | 0.0007 (5) |
O3 | 0.0072 (7) | 0.0060 (7) | 0.0038 (6) | 0.0002 (5) | 0.0005 (5) | 0.0027 (5) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.40212 (15) | 3.40212 (15) | 3.40212 (15) |
La1—Ti11 | 3.38950 (15) | 3.38950 (15) | 3.38950 (15) |
La1—Fe11i | 3.40212 (15) | 3.40212 (15) | 3.40212 (15) |
La1—Fe11 | 3.38950 (15) | 3.38950 (15) | 3.38950 (15) |
La1—Ti21ii | 3.40107 (15) | 3.40107 (15) | 3.40107 (15) |
La1—Ti21iii | 3.38844 (15) | 3.38844 (15) | 3.38844 (15) |
La1—Fe21ii | 3.40107 (15) | 3.40107 (15) | 3.40107 (15) |
La1—Fe21iii | 3.38844 (15) | 3.38844 (15) | 3.38844 (15) |
La1—O1i | 2.4631 (19) | 2.4631 (19) | 2.4631 (19) |
La1—O1 | 3.0845 (19) | 3.0845 (19) | 3.0845 (19) |
La1—O2 | 2.447 (9) | 2.447 (9) | 2.447 (9) |
La1—O2iv | 2.773 (9) | 2.773 (9) | 2.773 (9) |
La1—O3iii | 2.433 (7) | 2.433 (7) | 2.433 (7) |
La1—O3iv | 2.755 (8) | 2.755 (8) | 2.755 (8) |
La1—Ti121v | 3.440 (3) | 3.440 (3) | 3.440 (3) |
La1—Fe121v | 3.440 (3) | 3.440 (3) | 3.440 (3) |
La1—Ti221v | 3.441 (3) | 3.441 (3) | 3.441 (3) |
La1—Fe221v | 3.441 (3) | 3.441 (3) | 3.441 (3) |
La1—O11vi | 2.39 (2) | 2.39 (2) | 2.39 (2) |
La1—O11vii | 3.17 (2) | 3.17 (2) | 3.17 (2) |
La1—O21vi | 2.40 (2) | 2.40 (2) | 2.40 (2) |
La1—O31viii | 2.36 (2) | 2.36 (2) | 2.36 (2) |
La2—Ti13i | 3.3831 (6) | 3.3831 (6) | 3.3831 (6) |
La2—Ti13ix | 3.3649 (5) | 3.3649 (5) | 3.3649 (5) |
La2—Ti23ii | 3.3850 (6) | 3.3850 (6) | 3.3850 (6) |
La2—Fe23ii | 3.3850 (6) | 3.3850 (6) | 3.3850 (6) |
La2—O1i | 2.547 (10) | 2.547 (10) | 2.547 (10) |
La2—O2 | 2.442 (18) | 2.442 (18) | 2.442 (18) |
La2—O2ix | 2.548 (17) | 2.548 (17) | 2.548 (17) |
La2—O2iv | 3.473 (16) | 3.473 (16) | 3.473 (16) |
La2—O3iii | 2.389 (18) | 2.389 (18) | 2.389 (18) |
La2—O3iv | 3.433 (16) | 3.433 (16) | 3.433 (16) |
La2—O21x | 3.410 (13) | 3.410 (13) | 3.410 (13) |
La2—O31xi | 3.491 (13) | 3.491 (13) | 3.491 (13) |
La3—Ti13xii | 3.4917 (7) | 3.4917 (7) | 3.4917 (7) |
La3—Ti23xii | 3.4593 (6) | 3.4593 (6) | 3.4593 (6) |
La3—Fe23xii | 3.4593 (6) | 3.4593 (6) | 3.4593 (6) |
La3—O1i | 2.809 (9) | 2.809 (9) | 2.809 (9) |
La3—O1 | 3.111 (9) | 3.111 (9) | 3.111 (9) |
La3—O2 | 2.857 (16) | 2.857 (16) | 2.857 (16) |
La3—O2iv | 2.515 (18) | 2.515 (18) | 2.515 (18) |
La3—O3iii | 2.789 (16) | 2.789 (16) | 2.789 (16) |
La3—O3iv | 2.439 (18) | 2.439 (18) | 2.439 (18) |
La3—O3xiii | 3.087 (18) | 3.087 (18) | 3.087 (18) |
La3—O21xiv | 3.50 (3) | 3.50 (3) | 3.50 (3) |
La3—O21vi | 1.074 (13) | 1.074 (13) | 1.074 (13) |
La3—O31xv | 3.409 (13) | 3.409 (13) | 3.409 (13) |
La3—O31viii | 1.115 (13) | 1.115 (13) | 1.115 (13) |
Ti11—Fe11 | 0 | 0 | 0 |
Ti11—O1 | 1.9837 (19) | 1.9837 (19) | 1.9837 (19) |
Ti11—O1xii | 1.9837 (19) | 1.9837 (19) | 1.9837 (19) |
Ti11—O2 | 1.972 (9) | 1.972 (9) | 1.972 (9) |
Ti11—O2xii | 1.972 (9) | 1.972 (9) | 1.972 (9) |
Ti11—La11xvi | 3.2192 (13) | 3.2192 (13) | 3.2192 (13) |
Ti11—La11xvii | 3.4393 (12) | 3.4393 (12) | 3.4393 (12) |
Ti11—La11vi | 3.4394 (12) | 3.4394 (12) | 3.4394 (12) |
Ti11—La11vii | 3.2192 (13) | 3.2192 (13) | 3.2192 (13) |
Ti11—O31xviii | 3.06 (2) | 3.06 (2) | 3.06 (2) |
Ti11—O31viii | 3.06 (2) | 3.06 (2) | 3.06 (2) |
Fe11—O1 | 1.9837 (19) | 1.9837 (19) | 1.9837 (19) |
Fe11—O1xii | 1.9837 (19) | 1.9837 (19) | 1.9837 (19) |
Fe11—O2 | 1.972 (9) | 1.972 (9) | 1.972 (9) |
Fe11—O2xii | 1.972 (9) | 1.972 (9) | 1.972 (9) |
Fe11—La11xvi | 3.2192 (13) | 3.2192 (13) | 3.2192 (13) |
Fe11—La11xvii | 3.4393 (12) | 3.4393 (12) | 3.4393 (12) |
Fe11—La11vi | 3.4394 (12) | 3.4394 (12) | 3.4394 (12) |
Fe11—La11vii | 3.2192 (13) | 3.2192 (13) | 3.2192 (13) |
Fe11—O31xviii | 3.06 (2) | 3.06 (2) | 3.06 (2) |
Fe11—O31viii | 3.06 (2) | 3.06 (2) | 3.06 (2) |
Ti13—O1 | 1.992 (13) | 1.992 (13) | 1.992 (13) |
Ti13—O1xii | 2.005 (12) | 2.005 (12) | 2.005 (12) |
Ti13—O2 | 1.827 (17) | 1.827 (17) | 1.827 (17) |
Ti13—O2xii | 2.219 (16) | 2.219 (16) | 2.219 (16) |
Ti13—La11xvi | 3.3721 (13) | 3.3721 (13) | 3.3721 (13) |
Ti13—O21xvii | 3.112 (14) | 3.112 (14) | 3.112 (14) |
Ti13—O31xviii | 3.135 (14) | 3.135 (14) | 3.135 (14) |
Ti13—O31viii | 2.72 (3) | 2.72 (3) | 2.72 (3) |
Ti21—Fe21 | 0 | 0 | 0 |
Ti21—O1xix | 1.9848 (19) | 1.9848 (19) | 1.9848 (19) |
Ti21—O1xii | 1.9848 (19) | 1.9848 (19) | 1.9848 (19) |
Ti21—O3 | 1.968 (7) | 1.968 (7) | 1.968 (7) |
Ti21—O3xx | 1.968 (7) | 1.968 (7) | 1.968 (7) |
Ti21—La11xvi | 3.2229 (13) | 3.2229 (13) | 3.2229 (13) |
Ti21—La11xvii | 3.4459 (12) | 3.4459 (12) | 3.4459 (12) |
Ti21—La11xxi | 3.4459 (12) | 3.4459 (12) | 3.4459 (12) |
Ti21—La11xxii | 3.2229 (13) | 3.2229 (13) | 3.2229 (13) |
Ti21—O21xvii | 3.16 (2) | 3.16 (2) | 3.16 (2) |
Ti21—O21xxi | 3.16 (2) | 3.16 (2) | 3.16 (2) |
Fe21—O1xix | 1.9848 (19) | 1.9848 (19) | 1.9848 (19) |
Fe21—O1xii | 1.9848 (19) | 1.9848 (19) | 1.9848 (19) |
Fe21—O3 | 1.968 (7) | 1.968 (7) | 1.968 (7) |
Fe21—O3xx | 1.968 (7) | 1.968 (7) | 1.968 (7) |
Fe21—La11xvi | 3.2229 (13) | 3.2229 (13) | 3.2229 (13) |
Fe21—La11xvii | 3.4459 (12) | 3.4459 (12) | 3.4459 (12) |
Fe21—La11xxi | 3.4459 (12) | 3.4459 (12) | 3.4459 (12) |
Fe21—La11xxii | 3.2229 (13) | 3.2229 (13) | 3.2229 (13) |
Fe21—O21xvii | 3.16 (2) | 3.16 (2) | 3.16 (2) |
Fe21—O21xxi | 3.16 (2) | 3.16 (2) | 3.16 (2) |
Ti23—Fe23 | 0 | 0 | 0 |
Ti23—O1xix | 2.022 (13) | 2.022 (13) | 2.022 (13) |
Ti23—O1xii | 1.980 (12) | 1.980 (12) | 1.980 (12) |
Ti23—O3 | 1.778 (17) | 1.778 (17) | 1.778 (17) |
Ti23—O3xx | 2.263 (15) | 2.263 (15) | 2.263 (15) |
Ti23—La11xvi | 3.4026 (13) | 3.4026 (13) | 3.4026 (13) |
Ti23—O21xxiii | 3.095 (13) | 3.095 (13) | 3.095 (13) |
Ti23—O21xvii | 3.159 (14) | 3.159 (14) | 3.159 (14) |
Ti23—O21xxi | 3.01 (3) | 3.01 (3) | 3.01 (3) |
Ti23—O31x | 3.197 (13) | 3.197 (13) | 3.197 (13) |
Ti23—O31xviii | 2.947 (13) | 2.947 (13) | 2.947 (13) |
Fe23—O1xix | 2.022 (13) | 2.022 (13) | 2.022 (13) |
Fe23—O1xii | 1.980 (12) | 1.980 (12) | 1.980 (12) |
Fe23—O3 | 1.778 (17) | 1.778 (17) | 1.778 (17) |
Fe23—O3xx | 2.263 (15) | 2.263 (15) | 2.263 (15) |
Fe23—La11xvi | 3.4026 (13) | 3.4026 (13) | 3.4026 (13) |
Fe23—O21xxiii | 3.095 (13) | 3.095 (13) | 3.095 (13) |
Fe23—O21xvii | 3.159 (14) | 3.159 (14) | 3.159 (14) |
Fe23—O21xxi | 3.01 (3) | 3.01 (3) | 3.01 (3) |
Fe23—O31x | 3.197 (13) | 3.197 (13) | 3.197 (13) |
Fe23—O31xviii | 2.947 (13) | 2.947 (13) | 2.947 (13) |
O1—O2 | 2.837 (16) | 2.782 (19) | 2.94 (2) |
O1—O2xii | 2.809 (17) | 2.74 (2) | 2.88 (2) |
O1—O3iii | 2.834 (16) | 2.784 (19) | 2.93 (2) |
O1—O3xii | 2.803 (16) | 2.72 (2) | 2.88 (2) |
O1—La11vi | 2.805 (6) | 2.753 (10) | 2.8560 (18) |
O1—La11vii | 2.574 (6) | 2.5669 (18) | 2.581 (10) |
O1—O11xxiv | 3.37 (2) | 3.35 (2) | 3.39 (2) |
O1—O21xxv | 4.01 (3) | 3.19 (3) | 4.605 (19) |
O1—O21vi | 3.23 (3) | 2.716 (16) | 3.84 (4) |
O1—O31xviii | 3.94 (3) | 3.00 (4) | 4.610 (19) |
O1—O31viii | 3.05 (3) | 2.593 (16) | 3.58 (4) |
O2—O2iv | 3.39 (2) | 3.35 (2) | 3.460 (13) |
O2—O3iii | 3.43 (2) | 3.21 (2) | 3.67 (3) |
O2—La11xvii | 3.207 (13) | 3.152 (9) | 3.262 (16) |
O2—La11vii | 2.671 (13) | 2.668 (16) | 2.673 (9) |
O2—Ti121xxvi | 1.834 (16) | 1.834 (16) | 1.834 (16) |
O2—Ti121vii | 2.152 (9) | 2.152 (9) | 2.152 (9) |
O2—Fe121xxvi | 1.834 (16) | 1.834 (16) | 1.834 (16) |
O2—Fe121vii | 2.152 (9) | 2.152 (9) | 2.152 (9) |
O2—O11xxvi | 2.81 (3) | 2.77 (3) | 2.84 (3) |
O2—O11vii | 2.81 (3) | 2.77 (3) | 2.86 (2) |
O2—O21xxvi | 3.88 (3) | 3.01 (2) | 4.92 (4) |
O2—O21vi | 4.20 (3) | 3.22 (2) | 5.24 (4) |
O2—O21vii | 3.82 (3) | 3.06 (3) | 4.58 (4) |
O2—O31xxvii | 2.76 (3) | 2.09 (4) | 3.20 (2) |
O2—O31viii | 3.30 (3) | 3.15 (4) | 3.50 (3) |
O2—O31xxviii | 2.43 (3) | 2.41 (3) | 2.45 (3) |
O3—O3xxix | 3.262 (19) | 3.19 (2) | 3.415 (10) |
O3—La11xvii | 3.238 (12) | 3.172 (8) | 3.305 (16) |
O3—La11xxii | 2.704 (12) | 2.697 (8) | 2.711 (16) |
O3—Ti221xxvii | 1.830 (15) | 1.830 (15) | 1.830 (15) |
O3—Ti221vii | 2.172 (8) | 2.172 (8) | 2.172 (8) |
O3—Fe221xxvii | 1.830 (15) | 1.830 (15) | 1.830 (15) |
O3—Fe221vii | 2.172 (8) | 2.172 (8) | 2.172 (8) |
O3—O11xxvi | 2.82 (3) | 2.79 (3) | 2.84 (3) |
O3—O11xxii | 2.83 (3) | 2.79 (3) | 2.86 (2) |
O3—O21xxiii | 2.13 (2) | 2.13 (2) | 2.13 (2) |
O3—O21xxvi | 2.60 (3) | 1.87 (4) | 3.07 (2) |
O3—O21xxi | 3.33 (3) | 3.20 (4) | 3.55 (3) |
O3—O21xxii | 2.38 (3) | 2.33 (3) | 2.43 (3) |
O3—O31x | 2.19 (2) | 2.19 (2) | 2.19 (2) |
O3—O31xxvii | 3.89 (3) | 3.00 (2) | 4.95 (4) |
O3—O31vi | 4.03 (3) | 3.09 (2) | 5.02 (4) |
O3—O31vii | 3.83 (3) | 3.08 (3) | 4.57 (4) |
La11—Ti121i | 3.366 (4) | 3.366 (4) | 3.366 (4) |
La11—Ti121 | 3.454 (4) | 3.454 (4) | 3.454 (4) |
La11—Ti121xxx | 3.414 (4) | 3.414 (4) | 3.414 (4) |
La11—Ti121xxxi | 3.373 (4) | 3.373 (4) | 3.373 (4) |
La11—Fe121i | 3.366 (4) | 3.366 (4) | 3.366 (4) |
La11—Fe121 | 3.454 (4) | 3.454 (4) | 3.454 (4) |
La11—Fe121xxx | 3.414 (4) | 3.414 (4) | 3.414 (4) |
La11—Fe121xxxi | 3.373 (4) | 3.373 (4) | 3.373 (4) |
La11—Ti221ii | 3.388 (4) | 3.388 (4) | 3.388 (4) |
La11—Ti221iii | 3.464 (4) | 3.464 (4) | 3.464 (4) |
La11—Ti221xxx | 3.404 (4) | 3.404 (4) | 3.404 (4) |
La11—Ti221xxxi | 3.374 (4) | 3.374 (4) | 3.374 (4) |
La11—Fe221ii | 3.388 (4) | 3.388 (4) | 3.388 (4) |
La11—Fe221iii | 3.464 (4) | 3.464 (4) | 3.464 (4) |
La11—Fe221xxx | 3.404 (4) | 3.404 (4) | 3.404 (4) |
La11—Fe221xxxi | 3.374 (4) | 3.374 (4) | 3.374 (4) |
La11—O11i | 2.685 (19) | 2.631 (19) | 2.739 (19) |
La11—O11 | 2.933 (19) | 2.906 (19) | 2.960 (19) |
La11—O21 | 2.69 (3) | 2.05 (2) | 3.34 (3) |
La11—O21xxxii | 3.34 (3) | 2.90 (3) | 3.78 (3) |
La11—O31iii | 2.55 (3) | 1.95 (2) | 3.15 (3) |
La11—O31xxxiii | 3.27 (3) | 2.75 (3) | 3.79 (3) |
Ti121—Fe121 | 0 | 0 | 0 |
Ti121—O11 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti121—O11xxxi | 2.01 (3) | 2.01 (3) | 2.01 (3) |
Ti121—O21xxxi | 2.83 (3) | 2.83 (3) | 2.83 (3) |
Ti121—O31iii | 1.03 (3) | 1.03 (3) | 1.03 (3) |
Ti121—O31xxxiv | 1.91 (3) | 1.91 (3) | 1.91 (3) |
Fe121—O11 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe121—O11xxxi | 2.01 (3) | 2.01 (3) | 2.01 (3) |
Fe121—O21xxxi | 2.83 (3) | 2.83 (3) | 2.83 (3) |
Fe121—O31iii | 1.03 (3) | 1.03 (3) | 1.03 (3) |
Fe121—O31xxxiv | 1.91 (3) | 1.91 (3) | 1.91 (3) |
Ti221—Fe221 | 0 | 0 | 0 |
Ti221—O11xix | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti221—O11xxxi | 2.02 (3) | 2.02 (3) | 2.02 (3) |
Ti221—O21xix | 0.75 (3) | 0.75 (3) | 0.75 (3) |
Ti221—O21xxxi | 1.75 (3) | 1.75 (3) | 1.75 (3) |
Ti221—O31xxxiv | 2.82 (3) | 2.82 (3) | 2.82 (3) |
Fe221—O11xix | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe221—O11xxxi | 2.02 (3) | 2.02 (3) | 2.02 (3) |
Fe221—O21xix | 0.75 (3) | 0.75 (3) | 0.75 (3) |
Fe221—O21xxxi | 1.75 (3) | 1.75 (3) | 1.75 (3) |
Fe221—O31xxxiv | 2.82 (3) | 2.82 (3) | 2.82 (3) |
O11—O21 | 1.80 (4) | 1.29 (3) | 2.32 (4) |
O11—O21xxxv | 2.74 (4) | 1.97 (4) | 3.51 (4) |
O11—O31iii | 1.87 (4) | 1.37 (3) | 2.38 (4) |
O11—O31xxxiv | 2.88 (4) | 2.11 (4) | 3.64 (4) |
O21—O21xxxv | 2.14 (4) | 2.14 (4) | 2.14 (4) |
O21—O31xxxvi | 6.03 (4) | 3.43 (5) | 8.02 (2) |
O21—O31iii | 1.95 (4) | 0.22 (2) | 4.43 (5) |
O21—O31xxxi | 4.44 (4) | 3.01 (4) | 5.88 (4) |
O21—O31xxxiv | 4.57 (4) | 3.19 (4) | 5.95 (4) |
O31—O31xxxvii | 2.58 (4) | 2.58 (4) | 2.58 (4) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) x1−1, x2, x3−1, x4; (iii) x1−1, x2, x3, x4; (iv) −x1+1/2, −x2, −x3, −x4; (v) −x1+3/4, −x2, x3−1/2, −x4+3/4; (vi) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (vii) x1−1/2, x2+1/2, −x3+1/2, x4+1/2; (viii) x1−3/2, x2−1/2, −x3+1/2, x4+1/2; (ix) −x1+1/4, −x2+1, x3−1/2, −x4+1/4; (x) x1−1/2, x2, x3, x4+1/2; (xi) x1−3/2, x2, x3, x4+1/2; (xii) −x1+1/2, −x2, −x3+1, −x4; (xiii) x1−1, x2−1/2, −x3+1/2, x4; (xiv) −x1−1/4, −x2+1, x3−1/2, −x4+3/4; (xv) −x1+1, −x2, −x3, −x4+1/2; (xvi) −x1+3/4, −x2, x3+1/2, −x4+3/4; (xvii) −x1+3/4, −x2+1, x3+1/2, −x4+3/4; (xviii) −x1+7/4, −x2+1, x3+1/2, −x4+3/4; (xix) x1+1, x2, x3, x4; (xx) −x1+3/2, −x2, −x3+1, −x4; (xxi) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (xxii) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (xxiii) x1+1/2, x2, x3, x4+1/2; (xxiv) x1−1/2, x2−1/2, −x3+3/2, x4+1/2; (xxv) −x1−1/4, −x2+1, x3+1/2, −x4+3/4; (xxvi) −x1+3/4, −x2+1, x3−1/2, −x4+3/4; (xxvii) −x1+7/4, −x2+1, x3−1/2, −x4+3/4; (xxviii) x1−3/2, x2+1/2, −x3+1/2, x4+1/2; (xxix) −x1+3/2, −x2, −x3, −x4; (xxx) −x1+1, −x2+1, −x3, −x4+1/2; (xxxi) −x1+1, −x2+1, −x3+1, −x4+1/2; (xxxii) −x1, −x2+1, −x3, −x4+1/2; (xxxiii) −x1+2, −x2+1, −x3, −x4+1/2; (xxxiv) −x1+2, −x2+1, −x3+1, −x4+1/2; (xxxv) −x1, −x2+1, −x3+1, −x4+1/2; (xxxvi) x1−2, x2, x3, x4; (xxxvii) −x1+3, −x2+1, −x3+1, −x4+1/2. |
Fe0.615La3.333O11.333Ti2.718 | V = 227.04 (9) Å3 |
Mr = 808.8 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 178 |
q = 0.083333b* | Dx = 5.913 Mg m−3 |
a = 7.8370 (16) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.2237 (13) Å | µ = 18.60 mm−1 |
c = 5.5459 (12) Å | T = 293 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.042 |
Radiation source: X-ray tube | θmax = 33.8°, θmin = 2.6° |
Graphite monochromator | h = −12→12 |
50644 measured reflections | k = −8→7 |
5368 independent reflections | l = −8→8 |
5074 reflections with I > 3σ(I) |
Refinement on F | 8 constraints |
R[F2 > 2σ(F2)] = 0.030 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.045 | (Δ/σ)max = 0.003 |
S = 2.77 | Δρmax = 3.58 e Å−3 |
5368 reflections | Δρmin = −2.79 e Å−3 |
147 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 1710 (70) |
Fe0.615La3.333O11.333Ti2.718 | β = 90° |
Mr = 808.8 | V = 227.04 (9) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.083333b* | Mo Kα radiation |
a = 7.8370 (16) Å | µ = 18.60 mm−1 |
b = 5.2237 (13) Å | T = 293 K |
c = 5.5459 (12) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 5074 reflections with I > 3σ(I) |
50644 measured reflections | Rint = 0.042 |
5368 independent reflections |
R[F2 > 2σ(F2)] = 0.030 | 147 parameters |
wR(F2) = 0.045 | 0 restraints |
S = 2.77 | Δρmax = 3.58 e Å−3 |
5368 reflections | Δρmin = −2.79 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00038 (2) | −0.01595 (4) | 0.00261 (3) | 0.00412 (6) | 0.125 |
La2 | −0.00100 (6) | 0.29325 (5) | −0.08934 (5) | 0.00459 (6) | 0.0417 |
La3 | −0.00312 (6) | −0.22936 (7) | 0.04879 (5) | 0.00939 (7) | 0.0417 |
Ti11 | 0.25 | 0 | 0.5 | 0.00251 (14) | 0.02 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.00251 (14) | 0.02 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.00251 (14) | 0.035 (18) |
Fe12 | 0.25 | 0 | 0.5 | 0.00251 (14) | 0.007 (18) |
Ti13 | 0.25 | 0 | 0.5 | 0.00251 (14) | 0.041 (16) |
Fe13 | 0.25 | 0 | 0.5 | 0.00251 (14) | 0.000 (16) |
Ti21 | 0.75 | 0 | 0.5 | 0.00228 (13) | 0.02 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.00228 (13) | 0.02 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.00228 (13) | 0.036 (18) |
Fe22 | 0.75 | 0 | 0.5 | 0.00228 (13) | 0.006 (18) |
Ti23 | 0.75 | 0 | 0.5 | 0.00228 (13) | 0.040 (16) |
Fe23 | 0.75 | 0 | 0.5 | 0.00228 (13) | 0.002 (16) |
O1 | −0.0001 (2) | 0.0035 (3) | 0.5528 (4) | 0.0064 (4) | 0.2083 |
O2 | 0.2268 (2) | 0.2149 (3) | 0.2078 (3) | 0.0051 (4) | 0.25 |
O3 | 0.7737 (3) | 0.2062 (3) | 0.2027 (3) | 0.0061 (4) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00285 (10) | 0.00511 (10) | 0.00440 (10) | 0.00036 (11) | −0.00001 (9) | −0.00159 (4) |
La2 | 0.00196 (10) | 0.00813 (13) | 0.00370 (10) | −0.00113 (13) | 0.00046 (13) | −0.00247 (8) |
La3 | 0.00150 (11) | 0.01790 (16) | 0.00877 (11) | 0.00115 (15) | −0.00065 (15) | −0.00642 (11) |
Ti11 | 0.0031 (2) | 0.0023 (3) | 0.0022 (2) | −0.0005 (4) | −0.0001 (3) | −0.00037 (15) |
Fe11 | 0.0031 (2) | 0.0023 (3) | 0.0022 (2) | −0.0005 (4) | −0.0001 (3) | −0.00037 (15) |
Ti12 | 0.0031 (2) | 0.0023 (3) | 0.0022 (2) | −0.0005 (4) | −0.0001 (3) | −0.00037 (15) |
Fe12 | 0.0031 (2) | 0.0023 (3) | 0.0022 (2) | −0.0005 (4) | −0.0001 (3) | −0.00037 (15) |
Ti13 | 0.0031 (2) | 0.0023 (3) | 0.0022 (2) | −0.0005 (4) | −0.0001 (3) | −0.00037 (15) |
Fe13 | 0.0031 (2) | 0.0023 (3) | 0.0022 (2) | −0.0005 (4) | −0.0001 (3) | −0.00037 (15) |
Ti21 | 0.0028 (2) | 0.0023 (3) | 0.0017 (2) | −0.0001 (4) | 0.0004 (3) | 0.00008 (15) |
Fe21 | 0.0028 (2) | 0.0023 (3) | 0.0017 (2) | −0.0001 (4) | 0.0004 (3) | 0.00008 (15) |
Ti22 | 0.0028 (2) | 0.0023 (3) | 0.0017 (2) | −0.0001 (4) | 0.0004 (3) | 0.00008 (15) |
Fe22 | 0.0028 (2) | 0.0023 (3) | 0.0017 (2) | −0.0001 (4) | 0.0004 (3) | 0.00008 (15) |
Ti23 | 0.0028 (2) | 0.0023 (3) | 0.0017 (2) | −0.0001 (4) | 0.0004 (3) | 0.00008 (15) |
Fe23 | 0.0028 (2) | 0.0023 (3) | 0.0017 (2) | −0.0001 (4) | 0.0004 (3) | 0.00008 (15) |
O1 | 0.0035 (7) | 0.0071 (8) | 0.0086 (7) | −0.0006 (7) | 0.0001 (5) | −0.0011 (6) |
O2 | 0.0052 (8) | 0.0049 (7) | 0.0054 (6) | 0.0004 (6) | −0.0003 (5) | 0.0008 (5) |
O3 | 0.0086 (8) | 0.0054 (7) | 0.0043 (6) | −0.0001 (6) | 0.0005 (5) | 0.0034 (5) |
Average | Minimum | Maximum | |
La1—O1i | 2.47 (3) | 2.47 (3) | 2.47 (3) |
La1—O1 | 3.08 (3) | 3.08 (3) | 3.08 (3) |
La1—O2 | 2.45 (3) | 2.45 (3) | 2.45 (3) |
La1—O2ii | 2.77 (3) | 2.77 (3) | 2.77 (3) |
La1—O3iii | 2.43 (3) | 2.43 (3) | 2.43 (3) |
La1—O3ii | 2.75 (3) | 2.75 (3) | 2.75 (3) |
La1—O11iv | 2.41 (3) | 2.41 (3) | 2.41 (3) |
La1—O11v | 3.15 (3) | 3.15 (3) | 3.15 (3) |
La1—O21iv | 2.54 (7) | 2.54 (7) | 2.54 (7) |
La1—O31vi | 2.41 (8) | 2.41 (8) | 2.41 (8) |
La2—O1i | 2.55 (2) | 2.55 (2) | 2.55 (2) |
La2—O2 | 2.44 (3) | 2.44 (3) | 2.44 (3) |
La2—O2vii | 2.55 (3) | 2.55 (3) | 2.55 (3) |
La2—O2ii | 3.47 (3) | 3.47 (3) | 3.47 (3) |
La2—O3iii | 2.40 (3) | 2.40 (3) | 2.40 (3) |
La2—O3ii | 3.43 (3) | 3.43 (3) | 3.43 (3) |
La2—O21viii | 3.34 (2) | 3.34 (2) | 3.34 (2) |
La2—O31ix | 3.50 (3) | 3.50 (3) | 3.50 (3) |
La3—O1i | 2.82 (2) | 2.82 (2) | 2.82 (2) |
La3—O1 | 3.10 (2) | 3.10 (2) | 3.10 (2) |
La3—O2 | 2.86 (3) | 2.86 (3) | 2.86 (3) |
La3—O2ii | 2.52 (3) | 2.52 (3) | 2.52 (3) |
La3—O3iii | 2.80 (3) | 2.80 (3) | 2.80 (3) |
La3—O3ii | 2.44 (3) | 2.44 (3) | 2.44 (3) |
La3—O3x | 3.08 (3) | 3.08 (3) | 3.08 (3) |
La3—O21xi | 3.45 (2) | 3.45 (2) | 3.45 (2) |
La3—O21iv | 1.15 (2) | 1.15 (2) | 1.15 (2) |
La3—O31xii | 3.36 (3) | 3.36 (3) | 3.36 (3) |
La3—O31vi | 1.13 (2) | 1.13 (2) | 1.13 (2) |
Ti11—O1 | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti11—O1xiii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti11—O2 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti11—O2xiii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti11—O31xiv | 3.14 (8) | 3.14 (8) | 3.14 (8) |
Ti11—O31vi | 3.14 (8) | 3.14 (8) | 3.14 (8) |
Fe11—O1 | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe11—O1xiii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe11—O2 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe11—O2xiii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe11—O31xiv | 3.14 (8) | 3.14 (8) | 3.14 (8) |
Fe11—O31vi | 3.14 (8) | 3.14 (8) | 3.14 (8) |
Ti13—O1 | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti13—O1xiii | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Ti13—O2 | 1.83 (3) | 1.83 (3) | 1.83 (3) |
Ti13—O2xiii | 2.22 (3) | 2.22 (3) | 2.22 (3) |
Ti13—O21xv | 3.13 (2) | 3.13 (2) | 3.13 (2) |
Ti13—O31xiv | 3.18 (3) | 3.18 (3) | 3.18 (3) |
Ti13—O31vi | 2.83 (8) | 2.83 (8) | 2.83 (8) |
Fe13—O1 | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe13—O1xiii | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Fe13—O2 | 1.83 (3) | 1.83 (3) | 1.83 (3) |
Fe13—O2xiii | 2.22 (3) | 2.22 (3) | 2.22 (3) |
Fe13—O21xv | 3.13 (2) | 3.13 (2) | 3.13 (2) |
Fe13—O31xiv | 3.18 (3) | 3.18 (3) | 3.18 (3) |
Fe13—O31vi | 2.83 (8) | 2.83 (8) | 2.83 (8) |
Ti21—O1xvi | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti21—O1xiii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti21—O3 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti21—O3xvii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti21—O21xv | 3.22 (7) | 3.22 (7) | 3.22 (7) |
Ti21—O21xviii | 3.22 (7) | 3.22 (7) | 3.22 (7) |
Fe21—O1xvi | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe21—O1xiii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe21—O3 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe21—O3xvii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe21—O21xv | 3.22 (7) | 3.22 (7) | 3.22 (7) |
Fe21—O21xviii | 3.22 (7) | 3.22 (7) | 3.22 (7) |
Ti23—O1xvi | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Ti23—O1xiii | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Ti23—O3 | 1.77 (3) | 1.77 (3) | 1.77 (3) |
Ti23—O3xvii | 2.26 (2) | 2.26 (2) | 2.26 (2) |
Ti23—O21xix | 3.03 (2) | 3.03 (2) | 3.03 (2) |
Ti23—O21xv | 3.18 (2) | 3.18 (2) | 3.18 (2) |
Ti23—O21xviii | 3.12 (8) | 3.12 (8) | 3.12 (8) |
Ti23—O31viii | 3.16 (2) | 3.16 (2) | 3.16 (2) |
Ti23—O31xiv | 2.95 (3) | 2.95 (3) | 2.95 (3) |
Fe23—O1xvi | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Fe23—O1xiii | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Fe23—O3 | 1.77 (3) | 1.77 (3) | 1.77 (3) |
Fe23—O3xvii | 2.26 (2) | 2.26 (2) | 2.26 (2) |
Fe23—O21xix | 3.03 (2) | 3.03 (2) | 3.03 (2) |
Fe23—O21xv | 3.18 (2) | 3.18 (2) | 3.18 (2) |
Fe23—O21xviii | 3.12 (8) | 3.12 (8) | 3.12 (8) |
Fe23—O31viii | 3.16 (2) | 3.16 (2) | 3.16 (2) |
Fe23—O31xiv | 2.95 (3) | 2.95 (3) | 2.95 (3) |
La11—O1xx | 2.58 (2) | 2.57 (2) | 2.584 (18) |
La11—O1xxi | 2.80 (2) | 2.755 (19) | 2.85 (2) |
La11—O2xxii | 3.21 (3) | 3.15 (3) | 3.26 (3) |
La11—O2xx | 2.67 (3) | 2.67 (3) | 2.68 (3) |
La11—O3xxii | 3.24 (3) | 3.17 (3) | 3.30 (3) |
La11—O3xxiii | 2.71 (3) | 2.71 (3) | 2.72 (3) |
La11—O11i | 2.68 (3) | 2.64 (3) | 2.72 (3) |
La11—O11 | 2.93 (3) | 2.92 (3) | 2.95 (3) |
La11—O21 | 2.60 (8) | 1.96 (7) | 3.23 (9) |
La11—O21xxiv | 3.26 (8) | 2.77 (9) | 3.75 (8) |
La11—O31iii | 2.49 (8) | 1.92 (7) | 3.07 (9) |
La11—O31xxv | 3.30 (8) | 2.78 (9) | 3.83 (8) |
Ti121—O2xv | 1.84 (3) | 1.84 (3) | 1.84 (3) |
Ti121—O2xx | 2.16 (3) | 2.16 (3) | 2.16 (3) |
Ti121—O11 | 1.94 (4) | 1.94 (4) | 1.94 (4) |
Ti121—O11xxvi | 2.00 (3) | 2.00 (3) | 2.00 (3) |
Ti121—O21xxvi | 2.82 (8) | 2.82 (8) | 2.82 (8) |
Ti121—O31iii | 0.93 (8) | 0.93 (8) | 0.93 (8) |
Ti121—O31xxvii | 1.92 (8) | 1.92 (8) | 1.92 (8) |
Fe121—O2xv | 1.84 (3) | 1.84 (3) | 1.84 (3) |
Fe121—O2xx | 2.16 (3) | 2.16 (3) | 2.16 (3) |
Fe121—O11 | 1.94 (4) | 1.94 (4) | 1.94 (4) |
Fe121—O11xxvi | 2.00 (3) | 2.00 (3) | 2.00 (3) |
Fe121—O21xxvi | 2.82 (8) | 2.82 (8) | 2.82 (8) |
Fe121—O31iii | 0.93 (8) | 0.93 (8) | 0.93 (8) |
Fe121—O31xxvii | 1.92 (8) | 1.92 (8) | 1.92 (8) |
Ti221—O3xiv | 1.83 (3) | 1.83 (3) | 1.83 (3) |
Ti221—O3xx | 2.18 (3) | 2.18 (3) | 2.18 (3) |
Ti221—O11xvi | 2.01 (4) | 2.01 (4) | 2.01 (4) |
Ti221—O11xxvi | 2.01 (3) | 2.01 (3) | 2.01 (3) |
Ti221—O21xvi | 0.72 (8) | 0.72 (8) | 0.72 (8) |
Ti221—O21xxvi | 1.74 (8) | 1.74 (8) | 1.74 (8) |
Ti221—O31xxvii | 2.75 (8) | 2.75 (8) | 2.75 (8) |
Fe221—O3xiv | 1.83 (3) | 1.83 (3) | 1.83 (3) |
Fe221—O3xx | 2.18 (3) | 2.18 (3) | 2.18 (3) |
Fe221—O11xvi | 2.01 (4) | 2.01 (4) | 2.01 (4) |
Fe221—O11xxvi | 2.01 (3) | 2.01 (3) | 2.01 (3) |
Fe221—O21xvi | 0.72 (8) | 0.72 (8) | 0.72 (8) |
Fe221—O21xxvi | 1.74 (8) | 1.74 (8) | 1.74 (8) |
Fe221—O31xxvii | 2.75 (8) | 2.75 (8) | 2.75 (8) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1+1/2, −x2, −x3, −x4; (iii) x1−1, x2, x3, x4; (iv) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (v) x1−1/2, x2+1/2, −x3+1/2, x4+1/2; (vi) x1−3/2, x2−1/2, −x3+1/2, x4+1/2; (vii) −x1+1/4, −x2+1, x3−1/2, −x4+1/4; (viii) x1−1/2, x2, x3, x4+1/2; (ix) x1−3/2, x2, x3, x4+1/2; (x) x1−1, x2−1/2, −x3+1/2, x4; (xi) −x1, −x2, −x3, −x4+1/2; (xii) −x1+1, −x2, −x3, −x4+1/2; (xiii) −x1+1/2, −x2, −x3+1, −x4; (xiv) −x1+7/4, −x2+1, x3+1/2, −x4+3/4; (xv) −x1+3/4, −x2+1, x3+1/2, −x4+3/4; (xvi) x1+1, x2, x3, x4; (xvii) −x1+3/2, −x2, −x3+1, −x4; (xviii) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (xix) x1+1/2, x2, x3, x4+1/2; (xx) x1, x2+1/2, −x3+1/2, x4; (xxi) x1, x2+3/2, −x3+1/2, x4; (xxii) −x1+3/4, −x2+1, x3−1/2, −x4+3/4; (xxiii) x1−1, x2+1/2, −x3+1/2, x4; (xxiv) −x1, −x2+1, −x3, −x4+1/2; (xxv) −x1+2, −x2+1, −x3, −x4+1/2; (xxvi) −x1+1, −x2+1, −x3+1, −x4+1/2; (xxvii) −x1+2, −x2+1, −x3+1, −x4+1/2. |
Fe0.615La3.333O11.333Ti2.718 | V = 227.18 (8) Å3 |
Mr = 808.8 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 178 |
q = 0.083333b* | Dx = 5.910 Mg m−3 |
a = 7.8394 (15) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.2244 (13) Å | µ = 18.59 mm−1 |
c = 5.54680 (11) Å | T = 320 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.044 |
Radiation source: X-ray tube | θmax = 36.5°, θmin = 2.6° |
Graphite monochromator | h = −13→13 |
58267 measured reflections | k = −8→8 |
6525 independent reflections | l = −9→9 |
6149 reflections with I > 3σ(I) |
Refinement on F | 8 constraints |
R[F2 > 2σ(F2)] = 0.034 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.050 | (Δ/σ)max = 0.018 |
S = 2.84 | Δρmax = 5.32 e Å−3 |
6525 reflections | Δρmin = −4.41 e Å−3 |
147 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 1390 (60) |
Fe0.615La3.333O11.333Ti2.718 | β = 90° |
Mr = 808.8 | V = 227.18 (8) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.083333b* | Mo Kα radiation |
a = 7.8394 (15) Å | µ = 18.59 mm−1 |
b = 5.2244 (13) Å | T = 320 K |
c = 5.54680 (11) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 6149 reflections with I > 3σ(I) |
58267 measured reflections | Rint = 0.044 |
6525 independent reflections |
R[F2 > 2σ(F2)] = 0.034 | 147 parameters |
wR(F2) = 0.050 | 0 restraints |
S = 2.84 | Δρmax = 5.32 e Å−3 |
6525 reflections | Δρmin = −4.41 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00037 (2) | −0.01574 (4) | 0.00257 (3) | 0.00530 (5) | 0.125 |
La2 | −0.00112 (6) | 0.29308 (5) | −0.08915 (5) | 0.00583 (6) | 0.0417 |
La3 | −0.00288 (6) | −0.22976 (7) | 0.04918 (6) | 0.01076 (7) | 0.0417 |
Ti11 | 0.25 | 0 | 0.5 | 0.00346 (12) | 0.02 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.00346 (12) | 0.02 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.00346 (12) | 0.034 (18) |
Fe12 | 0.25 | 0 | 0.5 | 0.00346 (12) | 0.008 (18) |
Ti13 | 0.25 | 0 | 0.5 | 0.00346 (12) | 0.041 (16) |
Fe13 | 0.25 | 0 | 0.5 | 0.00346 (12) | 0.000 (16) |
Ti21 | 0.75 | 0 | 0.5 | 0.00340 (12) | 0.02 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.00340 (12) | 0.02 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.00340 (12) | 0.034 (18) |
Fe22 | 0.75 | 0 | 0.5 | 0.00340 (12) | 0.008 (18) |
Ti23 | 0.75 | 0 | 0.5 | 0.00340 (12) | 0.039 (16) |
Fe23 | 0.75 | 0 | 0.5 | 0.00340 (12) | 0.002 (16) |
O1 | −0.0001 (2) | 0.0031 (3) | 0.5529 (3) | 0.0074 (4) | 0.2083 |
O2 | 0.2271 (2) | 0.2149 (3) | 0.2076 (3) | 0.0069 (4) | 0.25 |
O3 | 0.7741 (2) | 0.2062 (3) | 0.2027 (3) | 0.0067 (4) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00383 (8) | 0.00669 (9) | 0.00538 (9) | 0.00022 (10) | −0.00023 (8) | −0.00169 (4) |
La2 | 0.00293 (9) | 0.00978 (13) | 0.00478 (10) | −0.00087 (12) | 0.00046 (13) | −0.00254 (8) |
La3 | 0.00256 (10) | 0.01949 (15) | 0.01022 (11) | 0.00090 (15) | −0.00035 (15) | −0.00665 (11) |
Ti11 | 0.0039 (2) | 0.0037 (2) | 0.0028 (2) | −0.0003 (4) | −0.0008 (2) | −0.00040 (14) |
Fe11 | 0.0039 (2) | 0.0037 (2) | 0.0028 (2) | −0.0003 (4) | −0.0008 (2) | −0.00040 (14) |
Ti12 | 0.0039 (2) | 0.0037 (2) | 0.0028 (2) | −0.0003 (4) | −0.0008 (2) | −0.00040 (14) |
Fe12 | 0.0039 (2) | 0.0037 (2) | 0.0028 (2) | −0.0003 (4) | −0.0008 (2) | −0.00040 (14) |
Ti13 | 0.0039 (2) | 0.0037 (2) | 0.0028 (2) | −0.0003 (4) | −0.0008 (2) | −0.00040 (14) |
Fe13 | 0.0039 (2) | 0.0037 (2) | 0.0028 (2) | −0.0003 (4) | −0.0008 (2) | −0.00040 (14) |
Ti21 | 0.0038 (2) | 0.0038 (2) | 0.0026 (2) | 0.0000 (4) | −0.0005 (2) | 0.00000 (14) |
Fe21 | 0.0038 (2) | 0.0038 (2) | 0.0026 (2) | 0.0000 (4) | −0.0005 (2) | 0.00000 (14) |
Ti22 | 0.0038 (2) | 0.0038 (2) | 0.0026 (2) | 0.0000 (4) | −0.0005 (2) | 0.00000 (14) |
Fe22 | 0.0038 (2) | 0.0038 (2) | 0.0026 (2) | 0.0000 (4) | −0.0005 (2) | 0.00000 (14) |
Ti23 | 0.0038 (2) | 0.0038 (2) | 0.0026 (2) | 0.0000 (4) | −0.0005 (2) | 0.00000 (14) |
Fe23 | 0.0038 (2) | 0.0038 (2) | 0.0026 (2) | 0.0000 (4) | −0.0005 (2) | 0.00000 (14) |
O1 | 0.0038 (6) | 0.0082 (7) | 0.0100 (7) | −0.0012 (7) | 0.0003 (5) | −0.0005 (5) |
O2 | 0.0074 (7) | 0.0071 (7) | 0.0062 (6) | −0.0003 (5) | −0.0001 (5) | 0.0012 (5) |
O3 | 0.0087 (8) | 0.0069 (7) | 0.0046 (6) | −0.0002 (5) | 0.0008 (5) | 0.0029 (5) |
Average | Minimum | Maximum | |
La1—La1i | 3.9219 (13) | 3.9219 (13) | 3.9219 (13) |
La1—La1ii | 3.9245 (13) | 3.9245 (13) | 3.9245 (13) |
La1—Ti11iii | 3.4028 (8) | 3.4028 (8) | 3.4028 (8) |
La1—Ti11 | 3.3919 (8) | 3.3919 (8) | 3.3919 (8) |
La1—Fe11iii | 3.4028 (8) | 3.4028 (8) | 3.4028 (8) |
La1—Fe11 | 3.3919 (8) | 3.3919 (8) | 3.3919 (8) |
La1—Ti21iv | 3.4021 (8) | 3.4021 (8) | 3.4021 (8) |
La1—Ti21v | 3.3911 (8) | 3.3911 (8) | 3.3911 (8) |
La1—Fe21iv | 3.4021 (8) | 3.4021 (8) | 3.4021 (8) |
La1—Fe21v | 3.3911 (8) | 3.3911 (8) | 3.3911 (8) |
La1—O1iii | 2.47 (2) | 2.47 (2) | 2.47 (2) |
La1—O1 | 3.08 (2) | 3.08 (2) | 3.08 (2) |
La1—O1i | 5.00 (3) | 5.00 (3) | 5.00 (3) |
La1—O1vi | 4.62 (3) | 4.62 (3) | 4.62 (3) |
La1—O1ii | 5.00 (3) | 5.00 (3) | 5.00 (3) |
La1—O1vii | 4.62 (3) | 4.62 (3) | 4.62 (3) |
La1—O2viii | 4.65 (3) | 4.65 (3) | 4.65 (3) |
La1—O2iii | 4.82 (3) | 4.82 (3) | 4.82 (3) |
La1—O2 | 2.45 (3) | 2.45 (3) | 2.45 (3) |
La1—O2ii | 2.77 (3) | 2.77 (3) | 2.77 (3) |
La1—O2vii | 4.98 (3) | 4.98 (3) | 4.98 (3) |
La1—O3ix | 4.67 (3) | 4.67 (3) | 4.67 (3) |
La1—O3iv | 4.83 (3) | 4.83 (3) | 4.83 (3) |
La1—O3v | 2.43 (3) | 2.43 (3) | 2.43 (3) |
La1—O3ii | 2.75 (3) | 2.75 (3) | 2.75 (3) |
La1—O3vii | 4.98 (3) | 4.98 (3) | 4.98 (3) |
La1—La11x | 3.8947 (12) | 3.8947 (12) | 3.8947 (12) |
La1—La11xi | 3.9173 (12) | 3.9173 (12) | 3.9173 (12) |
La1—La11xii | 3.8270 (13) | 3.8270 (13) | 3.8270 (13) |
La1—La11xiii | 3.8342 (13) | 3.8342 (13) | 3.8342 (13) |
La1—Ti121xiv | 3.444 (4) | 3.444 (4) | 3.444 (4) |
La1—Ti121xiii | 3.576 (4) | 3.576 (4) | 3.576 (4) |
La1—Fe121xiv | 3.444 (4) | 3.444 (4) | 3.444 (4) |
La1—Fe121xiii | 3.576 (4) | 3.576 (4) | 3.576 (4) |
La1—Ti221xiv | 3.444 (4) | 3.444 (4) | 3.444 (4) |
La1—Ti221xv | 3.602 (4) | 3.602 (4) | 3.602 (4) |
La1—Fe221xiv | 3.444 (4) | 3.444 (4) | 3.444 (4) |
La1—Fe221xv | 3.602 (4) | 3.602 (4) | 3.602 (4) |
La1—O11xvi | 4.91 (4) | 4.91 (4) | 4.91 (4) |
La1—O11xvii | 4.71 (3) | 4.71 (3) | 4.71 (3) |
La1—O11xiv | 4.91 (4) | 4.91 (4) | 4.91 (4) |
La1—O11xviii | 4.68 (3) | 4.68 (3) | 4.68 (3) |
La1—O11xi | 2.42 (3) | 2.42 (3) | 2.42 (3) |
La1—O11xiii | 3.13 (3) | 3.13 (3) | 3.13 (3) |
La1—O21xvi | 3.75 (9) | 3.75 (9) | 3.75 (9) |
La1—O21xvii | 4.12 (8) | 4.12 (8) | 4.12 (8) |
La1—O21xi | 2.39 (8) | 2.39 (8) | 2.39 (8) |
La1—O21xiii | 4.16 (9) | 4.16 (9) | 4.16 (9) |
La1—O31xix | 4.09 (9) | 4.09 (9) | 4.09 (9) |
La1—O31xx | 4.19 (8) | 4.19 (8) | 4.19 (8) |
La1—O31xxi | 4.93 (8) | 4.93 (8) | 4.93 (8) |
La1—O31xxii | 2.30 (8) | 2.30 (8) | 2.30 (8) |
La1—O31xv | 4.33 (9) | 4.33 (9) | 4.33 (9) |
La2—La2xxiii | 4.0345 (5) | 4.0345 (5) | 4.0345 (5) |
La2—La2xxiv | 4.0345 (5) | 4.0345 (5) | 4.0345 (5) |
La2—La3i | 3.9086 (8) | 3.9086 (8) | 3.9086 (8) |
La2—La3ii | 3.9711 (8) | 3.9711 (8) | 3.9711 (8) |
La2—La3xxv | 4.0768 (5) | 4.0768 (5) | 4.0768 (5) |
La2—La3xxvi | 4.3680 (5) | 4.3680 (5) | 4.3680 (5) |
La2—Ti13iii | 3.3867 (7) | 3.3867 (7) | 3.3867 (7) |
La2—Ti13 | 3.8076 (6) | 3.8076 (6) | 3.8076 (6) |
La2—Ti13xxiii | 3.3685 (5) | 3.3685 (5) | 3.3685 (5) |
La2—Fe13iii | 3.3867 (7) | 3.3867 (7) | 3.3867 (7) |
La2—Fe13 | 3.8076 (6) | 3.8076 (6) | 3.8076 (6) |
La2—Fe13xxiii | 3.3685 (5) | 3.3685 (5) | 3.3685 (5) |
La2—Ti23iv | 3.3873 (7) | 3.3873 (7) | 3.3873 (7) |
La2—Ti23v | 3.7785 (6) | 3.7785 (6) | 3.7785 (6) |
La2—Fe23iv | 3.3873 (7) | 3.3873 (7) | 3.3873 (7) |
La2—Fe23v | 3.7785 (6) | 3.7785 (6) | 3.7785 (6) |
La2—O1iii | 2.56 (2) | 2.56 (2) | 2.56 (2) |
La2—O1 | 3.74 (2) | 3.74 (2) | 3.74 (2) |
La2—O1xxiii | 4.17 (2) | 4.17 (2) | 4.17 (2) |
La2—O1i | 4.94 (2) | 4.94 (2) | 4.94 (2) |
La2—O1ii | 4.97 (2) | 4.97 (2) | 4.97 (2) |
La2—O1xxvi | 4.04 (2) | 4.04 (2) | 4.04 (2) |
La2—O2iii | 4.37 (3) | 4.37 (3) | 4.37 (3) |
La2—O2 | 2.44 (3) | 2.44 (3) | 2.44 (3) |
La2—O2xxiii | 2.55 (3) | 2.55 (3) | 2.55 (3) |
La2—O2xxiv | 4.91 (3) | 4.91 (3) | 4.91 (3) |
La2—O2ii | 3.47 (3) | 3.47 (3) | 3.47 (3) |
La2—O3iv | 4.42 (3) | 4.42 (3) | 4.42 (3) |
La2—O3v | 2.39 (3) | 2.39 (3) | 2.39 (3) |
La2—O3xxiii | 4.85 (3) | 4.85 (3) | 4.85 (3) |
La2—O3xxvii | 4.65 (3) | 4.65 (3) | 4.65 (3) |
La2—O3ii | 3.43 (3) | 3.43 (3) | 3.43 (3) |
La2—La11x | 4.7691 (11) | 4.7691 (11) | 4.7691 (11) |
La2—Ti121xi | 4.340 (3) | 4.340 (3) | 4.340 (3) |
La2—Fe121xi | 4.340 (3) | 4.340 (3) | 4.340 (3) |
La2—Ti221xxii | 4.330 (3) | 4.330 (3) | 4.330 (3) |
La2—Fe221xxii | 4.330 (3) | 4.330 (3) | 4.330 (3) |
La2—O11xi | 3.74 (3) | 3.74 (3) | 3.74 (3) |
La2—O21xxviii | 4.23 (3) | 4.23 (3) | 4.23 (3) |
La2—O21xxix | 3.44 (3) | 3.44 (3) | 3.44 (3) |
La2—O21xvii | 4.03 (3) | 4.03 (3) | 4.03 (3) |
La2—O21xviii | 3.92 (3) | 3.92 (3) | 3.92 (3) |
La2—O21xi | 4.11 (9) | 4.11 (9) | 4.11 (9) |
La2—O31xxx | 4.51 (2) | 4.51 (2) | 4.51 (2) |
La2—O31xxxi | 3.54 (3) | 3.54 (3) | 3.54 (3) |
La2—O31xviii | 3.80 (3) | 3.80 (3) | 3.80 (3) |
La2—O31xx | 4.17 (3) | 4.17 (3) | 4.17 (3) |
La2—O31xxii | 3.94 (9) | 3.94 (9) | 3.94 (9) |
La3—La3xxxii | 4.3967 (5) | 4.3967 (5) | 4.3967 (5) |
La3—La3xxxiii | 4.3967 (5) | 4.3967 (5) | 4.3967 (5) |
La3—Ti13ii | 3.5699 (7) | 3.5699 (7) | 3.5699 (7) |
La3—Ti13vii | 3.4893 (7) | 3.4893 (7) | 3.4893 (7) |
La3—Fe13ii | 3.5699 (7) | 3.5699 (7) | 3.5699 (7) |
La3—Fe13vii | 3.4893 (7) | 3.4893 (7) | 3.4893 (7) |
La3—Ti23ii | 3.5096 (7) | 3.5096 (7) | 3.5096 (7) |
La3—Ti23vii | 3.4602 (7) | 3.4602 (7) | 3.4602 (7) |
La3—Ti23xxxiv | 3.6479 (5) | 3.6479 (5) | 3.6479 (5) |
La3—Fe23ii | 3.5096 (7) | 3.5096 (7) | 3.5096 (7) |
La3—Fe23vii | 3.4602 (7) | 3.4602 (7) | 3.4602 (7) |
La3—Fe23xxxiv | 3.6479 (5) | 3.6479 (5) | 3.6479 (5) |
La3—O1iii | 2.826 (19) | 2.826 (19) | 2.826 (19) |
La3—O1 | 3.102 (19) | 3.102 (19) | 3.102 (19) |
La3—O1xxxii | 4.33 (2) | 4.33 (2) | 4.33 (2) |
La3—O1vi | 4.68 (2) | 4.68 (2) | 4.68 (2) |
La3—O1vii | 4.71 (2) | 4.71 (2) | 4.71 (2) |
La3—O1xxxv | 4.44 (2) | 4.44 (2) | 4.44 (2) |
La3—O2 | 2.87 (3) | 2.87 (3) | 2.87 (3) |
La3—O2ii | 2.51 (3) | 2.51 (3) | 2.51 (3) |
La3—O2vii | 4.68 (3) | 4.68 (3) | 4.68 (3) |
La3—O2xxxiv | 4.98 (3) | 4.98 (3) | 4.98 (3) |
La3—O2xxxv | 4.83 (3) | 4.83 (3) | 4.83 (3) |
La3—O3v | 2.80 (3) | 2.80 (3) | 2.80 (3) |
La3—O3ii | 2.45 (3) | 2.45 (3) | 2.45 (3) |
La3—O3vii | 4.72 (3) | 4.72 (3) | 4.72 (3) |
La3—O3xxxvi | 4.89 (3) | 4.89 (3) | 4.89 (3) |
La3—O3xxxiv | 3.08 (3) | 3.08 (3) | 3.08 (3) |
La3—La11xii | 4.6952 (9) | 4.6952 (9) | 4.6952 (9) |
La3—La11xiii | 4.3897 (10) | 4.3897 (10) | 4.3897 (10) |
La3—Ti121xviii | 4.043 (3) | 4.043 (3) | 4.043 (3) |
La3—Fe121xviii | 4.043 (3) | 4.043 (3) | 4.043 (3) |
La3—Ti221xviii | 3.995 (3) | 3.995 (3) | 3.995 (3) |
La3—Fe221xviii | 3.995 (3) | 3.995 (3) | 3.995 (3) |
La3—O11xiii | 3.95 (3) | 3.95 (3) | 3.95 (3) |
La3—O21xvii | 3.50 (9) | 3.50 (9) | 3.50 (9) |
La3—O21xxxvii | 3.55 (3) | 3.55 (3) | 3.55 (3) |
La3—O21xxxviii | 4.60 (3) | 4.60 (3) | 4.60 (3) |
La3—O21x | 4.82 (2) | 4.82 (2) | 4.82 (2) |
La3—O21xi | 1.03 (2) | 1.03 (2) | 1.03 (2) |
La3—O21xiii | 4.29 (8) | 4.29 (8) | 4.29 (8) |
La3—O31xx | 3.50 (9) | 3.50 (9) | 3.50 (9) |
La3—O31xxxix | 3.41 (3) | 3.41 (3) | 3.41 (3) |
La3—O31xl | 4.68 (2) | 4.68 (2) | 4.68 (2) |
La3—O31xxi | 4.66 (2) | 4.66 (2) | 4.66 (2) |
La3—O31xxii | 1.09 (2) | 1.09 (2) | 1.09 (2) |
La3—O31xv | 4.46 (8) | 4.46 (8) | 4.46 (8) |
Ti11—Fe11 | 0 | 0 | 0 |
Ti11—Ti21v | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Ti11—Ti21 | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Ti11—Fe21v | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Ti11—Fe21 | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Ti11—O1 | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti11—O1vii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti11—O2viii | 4.55 (3) | 4.55 (3) | 4.55 (3) |
Ti11—O2 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti11—O2xli | 4.18 (3) | 4.18 (3) | 4.18 (3) |
Ti11—O2ii | 4.18 (3) | 4.18 (3) | 4.18 (3) |
Ti11—O2vii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti11—O2xlii | 4.55 (3) | 4.55 (3) | 4.55 (3) |
Ti11—O3v | 4.15 (3) | 4.15 (3) | 4.15 (3) |
Ti11—O3 | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti11—O3vii | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti11—O3xliii | 4.15 (3) | 4.15 (3) | 4.15 (3) |
Ti11—La11xliv | 3.2209 (18) | 3.2209 (18) | 3.2209 (18) |
Ti11—La11xlv | 3.4402 (14) | 3.4402 (14) | 3.4402 (14) |
Ti11—La11xi | 3.4402 (14) | 3.4402 (14) | 3.4402 (14) |
Ti11—La11xiii | 3.2209 (18) | 3.2209 (18) | 3.2209 (18) |
Ti11—Ti121xiv | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Ti11—Ti121xliv | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Ti11—Ti121xiii | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Ti11—Ti121xlvi | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Ti11—Fe121xiv | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Ti11—Fe121xliv | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Ti11—Fe121xiii | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Ti11—Fe121xlvi | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Ti11—O11xiv | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Ti11—O11xliv | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti11—O11xviii | 4.11 (3) | 4.11 (3) | 4.11 (3) |
Ti11—O11xlv | 4.31 (3) | 4.31 (3) | 4.31 (3) |
Ti11—O11xi | 4.31 (3) | 4.31 (3) | 4.31 (3) |
Ti11—O11xlvii | 4.11 (3) | 4.11 (3) | 4.11 (3) |
Ti11—O11xiii | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti11—O11xlvi | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Ti11—O21xviii | 4.99 (8) | 4.99 (8) | 4.99 (8) |
Ti11—O21xlv | 3.89 (8) | 3.89 (8) | 3.89 (8) |
Ti11—O21xi | 3.89 (8) | 3.89 (8) | 3.89 (8) |
Ti11—O21xlvii | 4.99 (8) | 4.99 (8) | 4.99 (8) |
Ti11—O31xlviii | 4.17 (9) | 4.17 (9) | 4.17 (9) |
Ti11—O31xx | 4.60 (8) | 4.60 (8) | 4.60 (8) |
Ti11—O31xlix | 3.06 (8) | 3.06 (8) | 3.06 (8) |
Ti11—O31xxii | 3.06 (8) | 3.06 (8) | 3.06 (8) |
Ti11—O31l | 4.60 (8) | 4.60 (8) | 4.60 (8) |
Ti11—O31xv | 4.17 (9) | 4.17 (9) | 4.17 (9) |
Fe11—Ti21v | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Fe11—Ti21 | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Fe11—Fe21v | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Fe11—Fe21 | 3.9197 (4) | 3.9197 (4) | 3.9197 (4) |
Fe11—O1 | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe11—O1vii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe11—O2viii | 4.55 (3) | 4.55 (3) | 4.55 (3) |
Fe11—O2 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe11—O2xli | 4.18 (3) | 4.18 (3) | 4.18 (3) |
Fe11—O2ii | 4.18 (3) | 4.18 (3) | 4.18 (3) |
Fe11—O2vii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe11—O2xlii | 4.55 (3) | 4.55 (3) | 4.55 (3) |
Fe11—O3v | 4.15 (3) | 4.15 (3) | 4.15 (3) |
Fe11—O3 | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe11—O3vii | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe11—O3xliii | 4.15 (3) | 4.15 (3) | 4.15 (3) |
Fe11—La11xliv | 3.2209 (18) | 3.2209 (18) | 3.2209 (18) |
Fe11—La11xlv | 3.4402 (14) | 3.4402 (14) | 3.4402 (14) |
Fe11—La11xi | 3.4402 (14) | 3.4402 (14) | 3.4402 (14) |
Fe11—La11xiii | 3.2209 (18) | 3.2209 (18) | 3.2209 (18) |
Fe11—Ti121xiv | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Fe11—Ti121xliv | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Fe11—Ti121xiii | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Fe11—Ti121xlvi | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Fe11—Fe121xiv | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Fe11—Fe121xliv | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Fe11—Fe121xiii | 4.053 (3) | 4.053 (3) | 4.053 (3) |
Fe11—Fe121xlvi | 3.989 (3) | 3.989 (3) | 3.989 (3) |
Fe11—O11xiv | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Fe11—O11xliv | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe11—O11xviii | 4.11 (3) | 4.11 (3) | 4.11 (3) |
Fe11—O11xlv | 4.31 (3) | 4.31 (3) | 4.31 (3) |
Fe11—O11xi | 4.31 (3) | 4.31 (3) | 4.31 (3) |
Fe11—O11xlvii | 4.11 (3) | 4.11 (3) | 4.11 (3) |
Fe11—O11xiii | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe11—O11xlvi | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Fe11—O21xviii | 4.99 (8) | 4.99 (8) | 4.99 (8) |
Fe11—O21xlv | 3.89 (8) | 3.89 (8) | 3.89 (8) |
Fe11—O21xi | 3.89 (8) | 3.89 (8) | 3.89 (8) |
Fe11—O21xlvii | 4.99 (8) | 4.99 (8) | 4.99 (8) |
Fe11—O31xlviii | 4.17 (9) | 4.17 (9) | 4.17 (9) |
Fe11—O31xx | 4.60 (8) | 4.60 (8) | 4.60 (8) |
Fe11—O31xlix | 3.06 (8) | 3.06 (8) | 3.06 (8) |
Fe11—O31xxii | 3.06 (8) | 3.06 (8) | 3.06 (8) |
Fe11—O31l | 4.60 (8) | 4.60 (8) | 4.60 (8) |
Fe11—O31xv | 4.17 (9) | 4.17 (9) | 4.17 (9) |
Ti13—Fe13 | 0 | 0 | 0 |
Ti13—Ti23v | 3.8927 (12) | 3.8927 (12) | 3.8927 (12) |
Ti13—Ti23 | 3.9472 (12) | 3.9472 (12) | 3.9472 (12) |
Ti13—Fe23v | 3.8927 (12) | 3.8927 (12) | 3.8927 (12) |
Ti13—Fe23 | 3.9472 (12) | 3.9472 (12) | 3.9472 (12) |
Ti13—O1 | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti13—O1vii | 2.01 (2) | 2.01 (2) | 2.01 (2) |
Ti13—O2viii | 4.57 (3) | 4.57 (3) | 4.57 (3) |
Ti13—O2 | 1.83 (3) | 1.83 (3) | 1.83 (3) |
Ti13—O2xli | 4.23 (3) | 4.23 (3) | 4.23 (3) |
Ti13—O2xxiv | 4.12 (3) | 4.12 (3) | 4.12 (3) |
Ti13—O2ii | 4.01 (3) | 4.01 (3) | 4.01 (3) |
Ti13—O2vii | 2.22 (3) | 2.22 (3) | 2.22 (3) |
Ti13—O3v | 4.18 (3) | 4.18 (3) | 4.18 (3) |
Ti13—O3 | 4.46 (3) | 4.46 (3) | 4.46 (3) |
Ti13—O3li | 4.21 (3) | 4.21 (3) | 4.21 (3) |
Ti13—O3vii | 4.78 (3) | 4.78 (3) | 4.78 (3) |
Ti13—O3xliii | 4.21 (3) | 4.21 (3) | 4.21 (3) |
Ti13—La11xliv | 3.3725 (15) | 3.3725 (15) | 3.3725 (15) |
Ti13—La11xi | 3.5769 (17) | 3.5769 (17) | 3.5769 (17) |
Ti13—Ti121xi | 3.711 (3) | 3.711 (3) | 3.711 (3) |
Ti13—Ti121xlvii | 3.964 (3) | 3.964 (3) | 3.964 (3) |
Ti13—Fe121xi | 3.711 (3) | 3.711 (3) | 3.711 (3) |
Ti13—Fe121xlvii | 3.964 (3) | 3.964 (3) | 3.964 (3) |
Ti13—O11xiv | 4.36 (3) | 4.36 (3) | 4.36 (3) |
Ti13—O11xliv | 4.81 (3) | 4.81 (3) | 4.81 (3) |
Ti13—O11xi | 4.13 (3) | 4.13 (3) | 4.13 (3) |
Ti13—O11xlvii | 4.31 (3) | 4.31 (3) | 4.31 (3) |
Ti13—O21xxix | 4.95 (3) | 4.95 (3) | 4.95 (3) |
Ti13—O21xliv | 4.74 (8) | 4.74 (8) | 4.74 (8) |
Ti13—O21xviii | 4.36 (3) | 4.36 (3) | 4.36 (3) |
Ti13—O21xlv | 3.14 (3) | 3.14 (3) | 3.14 (3) |
Ti13—O21lii | 4.78 (9) | 4.78 (9) | 4.78 (9) |
Ti13—O31xxix | 4.99 (3) | 4.99 (3) | 4.99 (3) |
Ti13—O31xlviii | 4.27 (8) | 4.27 (8) | 4.27 (8) |
Ti13—O31xx | 4.56 (2) | 4.56 (2) | 4.56 (2) |
Ti13—O31xlix | 3.15 (3) | 3.15 (3) | 3.15 (3) |
Ti13—O31xxii | 2.63 (9) | 2.63 (9) | 2.63 (9) |
Ti13—O31l | 4.21 (9) | 4.21 (9) | 4.21 (9) |
Fe13—Ti23v | 3.8927 (12) | 3.8927 (12) | 3.8927 (12) |
Fe13—Ti23 | 3.9472 (12) | 3.9472 (12) | 3.9472 (12) |
Fe13—Fe23v | 3.8927 (12) | 3.8927 (12) | 3.8927 (12) |
Fe13—Fe23 | 3.9472 (12) | 3.9472 (12) | 3.9472 (12) |
Fe13—O1 | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe13—O1vii | 2.01 (2) | 2.01 (2) | 2.01 (2) |
Fe13—O2viii | 4.57 (3) | 4.57 (3) | 4.57 (3) |
Fe13—O2 | 1.83 (3) | 1.83 (3) | 1.83 (3) |
Fe13—O2xli | 4.23 (3) | 4.23 (3) | 4.23 (3) |
Fe13—O2xxiv | 4.12 (3) | 4.12 (3) | 4.12 (3) |
Fe13—O2ii | 4.01 (3) | 4.01 (3) | 4.01 (3) |
Fe13—O2vii | 2.22 (3) | 2.22 (3) | 2.22 (3) |
Fe13—O3v | 4.18 (3) | 4.18 (3) | 4.18 (3) |
Fe13—O3 | 4.46 (3) | 4.46 (3) | 4.46 (3) |
Fe13—O3li | 4.21 (3) | 4.21 (3) | 4.21 (3) |
Fe13—O3vii | 4.78 (3) | 4.78 (3) | 4.78 (3) |
Fe13—O3xliii | 4.21 (3) | 4.21 (3) | 4.21 (3) |
Fe13—La11xliv | 3.3725 (15) | 3.3725 (15) | 3.3725 (15) |
Fe13—La11xi | 3.5769 (17) | 3.5769 (17) | 3.5769 (17) |
Fe13—Ti121xi | 3.711 (3) | 3.711 (3) | 3.711 (3) |
Fe13—Ti121xlvii | 3.964 (3) | 3.964 (3) | 3.964 (3) |
Fe13—Fe121xi | 3.711 (3) | 3.711 (3) | 3.711 (3) |
Fe13—Fe121xlvii | 3.964 (3) | 3.964 (3) | 3.964 (3) |
Fe13—O11xiv | 4.36 (3) | 4.36 (3) | 4.36 (3) |
Fe13—O11xliv | 4.81 (3) | 4.81 (3) | 4.81 (3) |
Fe13—O11xi | 4.13 (3) | 4.13 (3) | 4.13 (3) |
Fe13—O11xlvii | 4.31 (3) | 4.31 (3) | 4.31 (3) |
Fe13—O21xxix | 4.95 (3) | 4.95 (3) | 4.95 (3) |
Fe13—O21xliv | 4.74 (8) | 4.74 (8) | 4.74 (8) |
Fe13—O21xviii | 4.36 (3) | 4.36 (3) | 4.36 (3) |
Fe13—O21xlv | 3.14 (3) | 3.14 (3) | 3.14 (3) |
Fe13—O21lii | 4.78 (9) | 4.78 (9) | 4.78 (9) |
Fe13—O31xxix | 4.99 (3) | 4.99 (3) | 4.99 (3) |
Fe13—O31xlviii | 4.27 (8) | 4.27 (8) | 4.27 (8) |
Fe13—O31xx | 4.56 (2) | 4.56 (2) | 4.56 (2) |
Fe13—O31xlix | 3.15 (3) | 3.15 (3) | 3.15 (3) |
Fe13—O31xxii | 2.63 (9) | 2.63 (9) | 2.63 (9) |
Fe13—O31l | 4.21 (9) | 4.21 (9) | 4.21 (9) |
Ti21—Fe21 | 0 | 0 | 0 |
Ti21—O1liii | 1.99 (3) | 1.99 (3) | 1.99 (3) |
Ti21—O1vii | 1.99 (3) | 1.99 (3) | 1.99 (3) |
Ti21—O2 | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti21—O2liii | 4.14 (3) | 4.14 (3) | 4.14 (3) |
Ti21—O2vii | 4.14 (3) | 4.14 (3) | 4.14 (3) |
Ti21—O2xliii | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti21—O3viii | 4.60 (3) | 4.60 (3) | 4.60 (3) |
Ti21—O3 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti21—O3xli | 4.16 (3) | 4.16 (3) | 4.16 (3) |
Ti21—O3liv | 4.16 (3) | 4.16 (3) | 4.16 (3) |
Ti21—O3xliii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Ti21—O3lv | 4.60 (3) | 4.60 (3) | 4.60 (3) |
Ti21—La11xliv | 3.2270 (18) | 3.2270 (18) | 3.2270 (18) |
Ti21—La11xlv | 3.4494 (14) | 3.4494 (14) | 3.4494 (14) |
Ti21—La11lii | 3.4494 (14) | 3.4494 (14) | 3.4494 (14) |
Ti21—La11lvi | 3.2270 (18) | 3.2270 (18) | 3.2270 (18) |
Ti21—Ti221xix | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Ti21—Ti221xlviii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Ti21—Ti221xiii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Ti21—Ti221xlvi | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Ti21—Fe221xix | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Ti21—Fe221xlviii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Ti21—Fe221xiii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Ti21—Fe221xlvi | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Ti21—O11xiv | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Ti21—O11xliv | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti21—O11xviii | 4.13 (3) | 4.13 (3) | 4.13 (3) |
Ti21—O11xlv | 4.32 (3) | 4.32 (3) | 4.32 (3) |
Ti21—O11lii | 4.32 (3) | 4.32 (3) | 4.32 (3) |
Ti21—O11lvii | 4.13 (3) | 4.13 (3) | 4.13 (3) |
Ti21—O11lvi | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Ti21—O11lviii | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Ti21—O21xiv | 4.64 (9) | 4.64 (9) | 4.64 (9) |
Ti21—O21xliv | 4.19 (9) | 4.19 (9) | 4.19 (9) |
Ti21—O21xviii | 4.48 (8) | 4.48 (8) | 4.48 (8) |
Ti21—O21xlv | 3.21 (8) | 3.21 (8) | 3.21 (8) |
Ti21—O21lii | 3.21 (8) | 3.21 (8) | 3.21 (8) |
Ti21—O21lvii | 4.48 (8) | 4.48 (8) | 4.48 (8) |
Ti21—O21lvi | 4.19 (9) | 4.19 (9) | 4.19 (9) |
Ti21—O21lviii | 4.64 (9) | 4.64 (9) | 4.64 (9) |
Ti21—O31xx | 5.00 (8) | 5.00 (8) | 5.00 (8) |
Ti21—O31xlix | 3.62 (8) | 3.62 (8) | 3.62 (8) |
Ti21—O31xi | 3.62 (8) | 3.62 (8) | 3.62 (8) |
Ti21—O31xlvii | 5.00 (8) | 5.00 (8) | 5.00 (8) |
Fe21—O1liii | 1.99 (3) | 1.99 (3) | 1.99 (3) |
Fe21—O1vii | 1.99 (3) | 1.99 (3) | 1.99 (3) |
Fe21—O2 | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe21—O2liii | 4.14 (3) | 4.14 (3) | 4.14 (3) |
Fe21—O2vii | 4.14 (3) | 4.14 (3) | 4.14 (3) |
Fe21—O2xliii | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe21—O3viii | 4.60 (3) | 4.60 (3) | 4.60 (3) |
Fe21—O3 | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe21—O3xli | 4.16 (3) | 4.16 (3) | 4.16 (3) |
Fe21—O3liv | 4.16 (3) | 4.16 (3) | 4.16 (3) |
Fe21—O3xliii | 1.97 (3) | 1.97 (3) | 1.97 (3) |
Fe21—O3lv | 4.60 (3) | 4.60 (3) | 4.60 (3) |
Fe21—La11xliv | 3.2270 (18) | 3.2270 (18) | 3.2270 (18) |
Fe21—La11xlv | 3.4494 (14) | 3.4494 (14) | 3.4494 (14) |
Fe21—La11lii | 3.4494 (14) | 3.4494 (14) | 3.4494 (14) |
Fe21—La11lvi | 3.2270 (18) | 3.2270 (18) | 3.2270 (18) |
Fe21—Ti221xix | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Fe21—Ti221xlviii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Fe21—Ti221xiii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Fe21—Ti221xlvi | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Fe21—Fe221xix | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Fe21—Fe221xlviii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Fe21—Fe221xiii | 4.059 (2) | 4.059 (2) | 4.059 (2) |
Fe21—Fe221xlvi | 4.006 (2) | 4.006 (2) | 4.006 (2) |
Fe21—O11xiv | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Fe21—O11xliv | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe21—O11xviii | 4.13 (3) | 4.13 (3) | 4.13 (3) |
Fe21—O11xlv | 4.32 (3) | 4.32 (3) | 4.32 (3) |
Fe21—O11lii | 4.32 (3) | 4.32 (3) | 4.32 (3) |
Fe21—O11lvii | 4.13 (3) | 4.13 (3) | 4.13 (3) |
Fe21—O11lvi | 4.61 (3) | 4.61 (3) | 4.61 (3) |
Fe21—O11lviii | 4.51 (3) | 4.51 (3) | 4.51 (3) |
Fe21—O21xiv | 4.64 (9) | 4.64 (9) | 4.64 (9) |
Fe21—O21xliv | 4.19 (9) | 4.19 (9) | 4.19 (9) |
Fe21—O21xviii | 4.48 (8) | 4.48 (8) | 4.48 (8) |
Fe21—O21xlv | 3.21 (8) | 3.21 (8) | 3.21 (8) |
Fe21—O21lii | 3.21 (8) | 3.21 (8) | 3.21 (8) |
Fe21—O21lvii | 4.48 (8) | 4.48 (8) | 4.48 (8) |
Fe21—O21lvi | 4.19 (9) | 4.19 (9) | 4.19 (9) |
Fe21—O21lviii | 4.64 (9) | 4.64 (9) | 4.64 (9) |
Fe21—O31xx | 5.00 (8) | 5.00 (8) | 5.00 (8) |
Fe21—O31xlix | 3.62 (8) | 3.62 (8) | 3.62 (8) |
Fe21—O31xi | 3.62 (8) | 3.62 (8) | 3.62 (8) |
Fe21—O31xlvii | 5.00 (8) | 5.00 (8) | 5.00 (8) |
Ti23—Fe23 | 0 | 0 | 0 |
Ti23—O1liii | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Ti23—O1vii | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Ti23—O2 | 4.42 (3) | 4.42 (3) | 4.42 (3) |
Ti23—O2liii | 4.20 (3) | 4.20 (3) | 4.20 (3) |
Ti23—O2li | 4.21 (3) | 4.21 (3) | 4.21 (3) |
Ti23—O2vii | 4.22 (3) | 4.22 (3) | 4.22 (3) |
Ti23—O2xliii | 4.81 (3) | 4.81 (3) | 4.81 (3) |
Ti23—O3viii | 4.63 (3) | 4.63 (3) | 4.63 (3) |
Ti23—O3 | 1.78 (3) | 1.78 (3) | 1.78 (3) |
Ti23—O3xli | 4.16 (3) | 4.16 (3) | 4.16 (3) |
Ti23—O3li | 4.29 (3) | 4.29 (3) | 4.29 (3) |
Ti23—O3liv | 3.96 (2) | 3.96 (2) | 3.96 (2) |
Ti23—O3xliii | 2.27 (3) | 2.27 (3) | 2.27 (3) |
Ti23—La11xliv | 3.4065 (15) | 3.4065 (15) | 3.4065 (15) |
Ti23—La11lii | 3.6264 (17) | 3.6264 (17) | 3.6264 (17) |
Ti23—Ti221xi | 3.709 (2) | 3.709 (2) | 3.709 (2) |
Ti23—Ti221xlvii | 4.001 (2) | 4.001 (2) | 4.001 (2) |
Ti23—Fe221xi | 3.709 (2) | 3.709 (2) | 3.709 (2) |
Ti23—Fe221xlvii | 4.001 (2) | 4.001 (2) | 4.001 (2) |
Ti23—O11xiv | 4.39 (3) | 4.39 (3) | 4.39 (3) |
Ti23—O11xliv | 4.85 (3) | 4.85 (3) | 4.85 (3) |
Ti23—O11lii | 4.14 (3) | 4.14 (3) | 4.14 (3) |
Ti23—O11lvii | 4.36 (3) | 4.36 (3) | 4.36 (3) |
Ti23—O21lix | 3.08 (3) | 3.08 (3) | 3.08 (3) |
Ti23—O21xiv | 4.99 (8) | 4.99 (8) | 4.99 (8) |
Ti23—O21xliv | 4.22 (8) | 4.22 (8) | 4.22 (8) |
Ti23—O21xviii | 4.37 (3) | 4.37 (3) | 4.37 (3) |
Ti23—O21xlv | 3.20 (3) | 3.20 (3) | 3.20 (3) |
Ti23—O21lii | 3.10 (9) | 3.10 (9) | 3.10 (9) |
Ti23—O21lvii | 4.03 (9) | 4.03 (9) | 4.03 (9) |
Ti23—O31xxix | 3.24 (2) | 3.24 (2) | 3.24 (2) |
Ti23—O31xlviii | 4.72 (8) | 4.72 (8) | 4.72 (8) |
Ti23—O31xx | 4.36 (2) | 4.36 (2) | 4.36 (2) |
Ti23—O31xlix | 2.90 (3) | 2.90 (3) | 2.90 (3) |
Ti23—O31xxii | 4.65 (9) | 4.65 (9) | 4.65 (9) |
Ti23—O31xi | 4.81 (9) | 4.81 (9) | 4.81 (9) |
Fe23—O1liii | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Fe23—O1vii | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Fe23—O2 | 4.42 (3) | 4.42 (3) | 4.42 (3) |
Fe23—O2liii | 4.20 (3) | 4.20 (3) | 4.20 (3) |
Fe23—O2li | 4.21 (3) | 4.21 (3) | 4.21 (3) |
Fe23—O2vii | 4.22 (3) | 4.22 (3) | 4.22 (3) |
Fe23—O2xliii | 4.81 (3) | 4.81 (3) | 4.81 (3) |
Fe23—O3viii | 4.63 (3) | 4.63 (3) | 4.63 (3) |
Fe23—O3 | 1.78 (3) | 1.78 (3) | 1.78 (3) |
Fe23—O3xli | 4.16 (3) | 4.16 (3) | 4.16 (3) |
Fe23—O3li | 4.29 (3) | 4.29 (3) | 4.29 (3) |
Fe23—O3liv | 3.96 (2) | 3.96 (2) | 3.96 (2) |
Fe23—O3xliii | 2.27 (3) | 2.27 (3) | 2.27 (3) |
Fe23—La11xliv | 3.4065 (15) | 3.4065 (15) | 3.4065 (15) |
Fe23—La11lii | 3.6264 (17) | 3.6264 (17) | 3.6264 (17) |
Fe23—Ti221xi | 3.709 (2) | 3.709 (2) | 3.709 (2) |
Fe23—Ti221xlvii | 4.001 (2) | 4.001 (2) | 4.001 (2) |
Fe23—Fe221xi | 3.709 (2) | 3.709 (2) | 3.709 (2) |
Fe23—Fe221xlvii | 4.001 (2) | 4.001 (2) | 4.001 (2) |
Fe23—O11xiv | 4.39 (3) | 4.39 (3) | 4.39 (3) |
Fe23—O11xliv | 4.85 (3) | 4.85 (3) | 4.85 (3) |
Fe23—O11lii | 4.14 (3) | 4.14 (3) | 4.14 (3) |
Fe23—O11lvii | 4.36 (3) | 4.36 (3) | 4.36 (3) |
Fe23—O21lix | 3.08 (3) | 3.08 (3) | 3.08 (3) |
Fe23—O21xiv | 4.99 (8) | 4.99 (8) | 4.99 (8) |
Fe23—O21xliv | 4.22 (8) | 4.22 (8) | 4.22 (8) |
Fe23—O21xviii | 4.37 (3) | 4.37 (3) | 4.37 (3) |
Fe23—O21xlv | 3.20 (3) | 3.20 (3) | 3.20 (3) |
Fe23—O21lii | 3.10 (9) | 3.10 (9) | 3.10 (9) |
Fe23—O21lvii | 4.03 (9) | 4.03 (9) | 4.03 (9) |
Fe23—O31xxix | 3.24 (2) | 3.24 (2) | 3.24 (2) |
Fe23—O31xlviii | 4.72 (8) | 4.72 (8) | 4.72 (8) |
Fe23—O31xx | 4.36 (2) | 4.36 (2) | 4.36 (2) |
Fe23—O31xlix | 2.90 (3) | 2.90 (3) | 2.90 (3) |
Fe23—O31xxii | 4.65 (9) | 4.65 (9) | 4.65 (9) |
Fe23—O31xi | 4.81 (9) | 4.81 (9) | 4.81 (9) |
O1—O1vi | 3.97 (4) | 3.96 (3) | 3.97 (4) |
O1—O1vii | 3.97 (4) | 3.97 (4) | 3.97 (3) |
O1—O2viii | 4.85 (4) | 4.77 (4) | 4.93 (4) |
O1—O2 | 2.84 (4) | 2.78 (3) | 2.94 (4) |
O1—O2xli | 4.22 (3) | 4.09 (3) | 4.34 (3) |
O1—O2xxiv | 3.82 (3) | 3.82 (3) | 3.82 (3) |
O1—O2ii | 4.94 (4) | 4.88 (3) | 5.00 (4) |
O1—O2vii | 2.81 (4) | 2.75 (4) | 2.87 (4) |
O1—O2xlii | 4.94 (4) | 4.88 (4) | 5.00 (4) |
O1—O3ix | 4.89 (4) | 4.80 (4) | 4.98 (4) |
O1—O3v | 2.83 (4) | 2.78 (3) | 2.93 (4) |
O1—O3lx | 4.17 (3) | 4.04 (3) | 4.25 (3) |
O1—O3ii | 4.89 (3) | 4.85 (3) | 4.98 (4) |
O1—O3vii | 2.80 (4) | 2.73 (4) | 2.88 (4) |
O1—O3xlii | 4.96 (4) | 4.89 (4) | 5.04 (4) |
O1—O3xxxiv | 4.02 (3) | 4.02 (3) | 4.02 (3) |
O1—La11lxi | 4.67 (3) | 4.65 (2) | 4.70 (3) |
O1—La11lxii | 4.85 (2) | 4.85 (2) | 4.85 (3) |
O1—La11xliv | 4.66 (3) | 4.63 (2) | 4.69 (3) |
O1—La11xlv | 4.84 (2) | 4.84 (3) | 4.85 (2) |
O1—La11xi | 2.80 (2) | 2.75 (2) | 2.85 (2) |
O1—La11xiii | 2.58 (2) | 2.57 (2) | 2.578 (19) |
O1—Ti121xiv | 4.65 (2) | 4.65 (2) | 4.65 (2) |
O1—Ti121xliv | 4.31 (2) | 4.31 (2) | 4.31 (2) |
O1—Ti121xviii | 4.46 (2) | 4.46 (2) | 4.46 (2) |
O1—Ti121xlv | 3.97 (2) | 3.97 (2) | 3.97 (2) |
O1—Ti121xi | 4.30 (2) | 4.30 (2) | 4.30 (2) |
O1—Ti121xlvii | 4.01 (2) | 4.01 (2) | 4.01 (2) |
O1—Ti121xiii | 4.70 (2) | 4.70 (2) | 4.70 (2) |
O1—Ti121xlvi | 4.25 (2) | 4.25 (2) | 4.25 (2) |
O1—Fe121xiv | 4.65 (2) | 4.65 (2) | 4.65 (2) |
O1—Fe121xliv | 4.31 (2) | 4.31 (2) | 4.31 (2) |
O1—Fe121xviii | 4.46 (2) | 4.46 (2) | 4.46 (2) |
O1—Fe121xlv | 3.97 (2) | 3.97 (2) | 3.97 (2) |
O1—Fe121xi | 4.30 (2) | 4.30 (2) | 4.30 (2) |
O1—Fe121xlvii | 4.01 (2) | 4.01 (2) | 4.01 (2) |
O1—Fe121xiii | 4.70 (2) | 4.70 (2) | 4.70 (2) |
O1—Fe121xlvi | 4.25 (2) | 4.25 (2) | 4.25 (2) |
O1—Ti221xiv | 4.66 (2) | 4.66 (2) | 4.66 (2) |
O1—Ti221xliv | 4.31 (2) | 4.31 (2) | 4.31 (2) |
O1—Ti221xviii | 4.44 (2) | 4.44 (2) | 4.44 (2) |
O1—Ti221xlv | 3.93 (2) | 3.93 (2) | 3.93 (2) |
O1—Ti221xxii | 4.30 (2) | 4.30 (2) | 4.30 (2) |
O1—Ti221l | 4.02 (2) | 4.02 (2) | 4.02 (2) |
O1—Ti221xv | 4.72 (2) | 4.72 (2) | 4.72 (2) |
O1—Ti221lxiii | 4.28 (2) | 4.28 (2) | 4.28 (2) |
O1—Fe221xiv | 4.66 (2) | 4.66 (2) | 4.66 (2) |
O1—Fe221xliv | 4.31 (2) | 4.31 (2) | 4.31 (2) |
O1—Fe221xviii | 4.44 (2) | 4.44 (2) | 4.44 (2) |
O1—Fe221xlv | 3.93 (2) | 3.93 (2) | 3.93 (2) |
O1—Fe221xxii | 4.30 (2) | 4.30 (2) | 4.30 (2) |
O1—Fe221l | 4.02 (2) | 4.02 (2) | 4.02 (2) |
O1—Fe221xv | 4.72 (2) | 4.72 (2) | 4.72 (2) |
O1—Fe221lxiii | 4.28 (2) | 4.28 (2) | 4.28 (2) |
O1—O11xi | 3.94 (4) | 3.78 (4) | 4.09 (4) |
O1—O11xlvii | 3.40 (4) | 3.38 (4) | 3.41 (4) |
O1—O11xiii | 4.40 (4) | 4.39 (4) | 4.41 (3) |
O1—O11xlvi | 3.74 (4) | 3.63 (3) | 3.86 (4) |
O1—O21xxix | 3.98 (3) | 3.98 (3) | 3.98 (3) |
O1—O21lxi | 4.59 (9) | 4.35 (9) | 4.84 (8) |
O1—O21xvii | 5.31 (7) | 4.39 (9) | 5.92 (3) |
O1—O21lxii | 4.06 (7) | 3.27 (9) | 4.64 (4) |
O1—O21xlv | 5.53 (7) | 4.53 (4) | 6.77 (10) |
O1—O21xxxviii | 3.83 (3) | 3.83 (3) | 3.83 (3) |
O1—O21xi | 3.29 (7) | 2.75 (3) | 3.91 (9) |
O1—O21xlvii | 4.01 (7) | 3.81 (3) | 4.16 (9) |
O1—O21xiii | 4.44 (9) | 3.97 (8) | 4.91 (9) |
O1—O21xlvi | 4.76 (9) | 4.56 (8) | 4.95 (9) |
O1—O31xxxi | 4.24 (3) | 4.24 (3) | 4.24 (3) |
O1—O31xlv | 5.27 (7) | 4.34 (4) | 6.43 (10) |
O1—O31xlviii | 4.70 (9) | 4.44 (9) | 4.97 (8) |
O1—O31xx | 5.51 (7) | 4.69 (9) | 6.07 (3) |
O1—O31xlix | 3.96 (7) | 3.01 (9) | 4.64 (4) |
O1—O31xl | 3.83 (3) | 3.83 (3) | 3.83 (3) |
O1—O31xxii | 2.98 (7) | 2.57 (3) | 3.44 (9) |
O1—O31l | 4.09 (7) | 3.90 (3) | 4.27 (9) |
O1—O31xv | 4.38 (9) | 3.97 (8) | 4.80 (9) |
O1—O31lxiii | 5.03 (9) | 4.79 (8) | 5.27 (9) |
O2—O2xxiii | 4.03 (4) | 4.03 (4) | 4.03 (4) |
O2—O2xxiv | 4.03 (4) | 4.03 (4) | 4.03 (4) |
O2—O2ii | 3.39 (4) | 3.36 (4) | 3.46 (4) |
O2—O2vii | 4.01 (4) | 3.94 (4) | 4.04 (4) |
O2—O2lxiv | 3.99 (4) | 3.99 (4) | 3.99 (4) |
O2—O2xlii | 4.41 (4) | 4.41 (4) | 4.41 (4) |
O2—O3v | 3.44 (4) | 3.23 (4) | 3.68 (4) |
O2—O3 | 4.41 (4) | 4.17 (4) | 4.61 (4) |
O2—O3xxvii | 4.23 (4) | 4.23 (4) | 4.23 (4) |
O2—O3li | 4.15 (4) | 4.15 (4) | 4.15 (4) |
O2—O3ii | 5.12 (4) | 4.90 (4) | 5.29 (4) |
O2—O3liv | 5.12 (4) | 4.93 (4) | 5.23 (4) |
O2—La11xliv | 4.63 (3) | 4.62 (3) | 4.65 (3) |
O2—La11xviii | 4.90 (3) | 4.88 (3) | 4.93 (3) |
O2—La11xlv | 3.20 (3) | 3.15 (3) | 3.25 (3) |
O2—La11xi | 4.72 (3) | 4.64 (3) | 4.80 (3) |
O2—La11xii | 4.53 (3) | 4.52 (3) | 4.55 (3) |
O2—La11xiii | 2.67 (3) | 2.67 (3) | 2.68 (3) |
O2—Ti121xiv | 4.27 (3) | 4.27 (3) | 4.27 (3) |
O2—Ti121xviii | 1.83 (3) | 1.83 (3) | 1.83 (3) |
O2—Ti121xlv | 4.59 (3) | 4.59 (3) | 4.59 (3) |
O2—Ti121xi | 3.92 (3) | 3.92 (3) | 3.92 (3) |
O2—Ti121xiii | 2.16 (3) | 2.16 (3) | 2.16 (3) |
O2—Ti121xlvi | 4.61 (3) | 4.61 (3) | 4.61 (3) |
O2—Fe121xiv | 4.27 (3) | 4.27 (3) | 4.27 (3) |
O2—Fe121xviii | 1.83 (3) | 1.83 (3) | 1.83 (3) |
O2—Fe121xlv | 4.59 (3) | 4.59 (3) | 4.59 (3) |
O2—Fe121xi | 3.92 (3) | 3.92 (3) | 3.92 (3) |
O2—Fe121xiii | 2.16 (3) | 2.16 (3) | 2.16 (3) |
O2—Fe121xlvi | 4.61 (3) | 4.61 (3) | 4.61 (3) |
O2—Ti221xviii | 3.98 (3) | 3.98 (3) | 3.98 (3) |
O2—Ti221xx | 4.64 (3) | 4.64 (3) | 4.64 (3) |
O2—Ti221xv | 4.26 (3) | 4.26 (3) | 4.26 (3) |
O2—Ti221xiii | 4.69 (3) | 4.69 (3) | 4.69 (3) |
O2—Fe221xviii | 3.98 (3) | 3.98 (3) | 3.98 (3) |
O2—Fe221xx | 4.64 (3) | 4.64 (3) | 4.64 (3) |
O2—Fe221xv | 4.26 (3) | 4.26 (3) | 4.26 (3) |
O2—Fe221xiii | 4.69 (3) | 4.69 (3) | 4.69 (3) |
O2—O11xiv | 4.83 (4) | 4.74 (4) | 4.92 (4) |
O2—O11xviii | 2.82 (4) | 2.78 (4) | 2.85 (4) |
O2—O11xi | 4.25 (4) | 4.23 (4) | 4.28 (4) |
O2—O11xiii | 2.79 (4) | 2.75 (4) | 2.83 (4) |
O2—O11xlvi | 4.87 (4) | 4.81 (4) | 4.93 (4) |
O2—O21xxix | 4.25 (4) | 4.25 (4) | 4.25 (4) |
O2—O21lix | 4.57 (4) | 4.57 (4) | 4.57 (4) |
O2—O21xvii | 5.17 (7) | 3.76 (10) | 6.22 (4) |
O2—O21xviii | 3.85 (7) | 2.97 (4) | 4.88 (10) |
O2—O21xlv | 4.88 (7) | 3.98 (4) | 6.09 (10) |
O2—O21xi | 4.21 (7) | 3.23 (4) | 5.27 (10) |
O2—O21xiii | 3.83 (9) | 3.05 (9) | 4.60 (10) |
O2—O21lvi | 5.28 (9) | 4.58 (10) | 5.98 (9) |
O2—O31xxxi | 4.50 (4) | 4.50 (4) | 4.50 (4) |
O2—O31xxix | 4.38 (4) | 4.38 (4) | 4.38 (4) |
O2—O31xx | 2.78 (7) | 2.09 (9) | 3.23 (4) |
O2—O31xlix | 3.80 (7) | 3.63 (9) | 3.97 (4) |
O2—O31xxii | 3.26 (7) | 3.04 (9) | 3.47 (8) |
O2—O31xv | 2.51 (9) | 2.49 (8) | 2.53 (9) |
O3—O3xxvii | 4.39 (4) | 4.39 (4) | 4.39 (4) |
O3—O3li | 4.39 (4) | 4.39 (4) | 4.39 (4) |
O3—O3liv | 3.27 (4) | 3.19 (4) | 3.41 (4) |
O3—O3xliii | 4.00 (4) | 3.94 (4) | 4.04 (4) |
O3—O3lxv | 3.99 (4) | 3.99 (4) | 3.99 (4) |
O3—O3lv | 4.48 (4) | 4.48 (4) | 4.48 (4) |
O3—La11xliv | 4.61 (3) | 4.60 (3) | 4.61 (3) |
O3—La11xviii | 4.90 (3) | 4.88 (3) | 4.92 (3) |
O3—La11xlv | 3.23 (3) | 3.17 (3) | 3.30 (3) |
O3—La11lii | 4.68 (3) | 4.63 (3) | 4.73 (3) |
O3—La11lxvi | 4.53 (3) | 4.51 (3) | 4.54 (3) |
O3—La11lvi | 2.71 (3) | 2.70 (3) | 2.71 (3) |
O3—Ti121xviii | 4.63 (3) | 4.63 (3) | 4.63 (3) |
O3—Ti121xx | 4.01 (3) | 4.01 (3) | 4.01 (3) |
O3—Ti121xiii | 4.70 (3) | 4.70 (3) | 4.70 (3) |
O3—Ti121lvi | 4.24 (3) | 4.24 (3) | 4.24 (3) |
O3—Fe121xviii | 4.63 (3) | 4.63 (3) | 4.63 (3) |
O3—Fe121xx | 4.01 (3) | 4.01 (3) | 4.01 (3) |
O3—Fe121xiii | 4.70 (3) | 4.70 (3) | 4.70 (3) |
O3—Fe121lvi | 4.24 (3) | 4.24 (3) | 4.24 (3) |
O3—Ti221xix | 4.27 (3) | 4.27 (3) | 4.27 (3) |
O3—Ti221xx | 1.83 (3) | 1.83 (3) | 1.83 (3) |
O3—Ti221xlix | 4.62 (2) | 4.62 (2) | 4.62 (2) |
O3—Ti221xi | 3.78 (3) | 3.78 (3) | 3.78 (3) |
O3—Ti221xiii | 2.17 (3) | 2.17 (3) | 2.17 (3) |
O3—Ti221xlvi | 4.65 (3) | 4.65 (3) | 4.65 (3) |
O3—Fe221xix | 4.27 (3) | 4.27 (3) | 4.27 (3) |
O3—Fe221xx | 1.83 (3) | 1.83 (3) | 1.83 (3) |
O3—Fe221xlix | 4.62 (2) | 4.62 (2) | 4.62 (2) |
O3—Fe221xi | 3.78 (3) | 3.78 (3) | 3.78 (3) |
O3—Fe221xiii | 2.17 (3) | 2.17 (3) | 2.17 (3) |
O3—Fe221xlvi | 4.65 (3) | 4.65 (3) | 4.65 (3) |
O3—O11xiv | 4.77 (4) | 4.65 (4) | 4.89 (4) |
O3—O11xviii | 2.83 (4) | 2.81 (4) | 2.85 (4) |
O3—O11lii | 4.19 (4) | 4.11 (4) | 4.28 (4) |
O3—O11lvi | 2.81 (4) | 2.77 (4) | 2.84 (4) |
O3—O11lviii | 4.90 (4) | 4.86 (4) | 4.95 (4) |
O3—O21lix | 2.15 (4) | 2.15 (4) | 2.15 (4) |
O3—O21xiv | 4.90 (9) | 4.84 (9) | 4.96 (8) |
O3—O21xviii | 2.55 (7) | 1.79 (9) | 3.04 (4) |
O3—O21xlv | 4.06 (7) | 3.95 (8) | 4.12 (4) |
O3—O21lii | 3.35 (7) | 3.23 (9) | 3.57 (8) |
O3—O21lvi | 2.39 (9) | 2.33 (8) | 2.45 (9) |
O3—O31xxix | 2.23 (4) | 2.23 (4) | 2.23 (4) |
O3—O31xx | 3.81 (7) | 2.97 (4) | 4.83 (10) |
O3—O31xlix | 4.63 (7) | 3.85 (4) | 5.71 (10) |
O3—O31lxvii | 5.36 (7) | 4.03 (10) | 6.35 (4) |
O3—O31xxii | 6.12 (7) | 4.90 (10) | 6.95 (4) |
O3—O31xv | 5.48 (9) | 4.79 (10) | 6.17 (9) |
O3—O31xi | 3.94 (7) | 3.04 (4) | 4.86 (10) |
O3—O31xiii | 3.80 (9) | 3.07 (9) | 4.53 (10) |
La11—La11lxviii | 3.942 (3) | 3.942 (3) | 3.942 (3) |
La11—La11lxix | 3.916 (3) | 3.916 (3) | 3.916 (3) |
La11—Ti121iii | 3.362 (4) | 3.362 (4) | 3.362 (4) |
La11—Ti121 | 3.456 (4) | 3.456 (4) | 3.456 (4) |
La11—Ti121lxix | 3.414 (4) | 3.414 (4) | 3.414 (4) |
La11—Ti121lxx | 3.376 (4) | 3.376 (4) | 3.376 (4) |
La11—Fe121iii | 3.362 (4) | 3.362 (4) | 3.362 (4) |
La11—Fe121 | 3.456 (4) | 3.456 (4) | 3.456 (4) |
La11—Fe121lxix | 3.414 (4) | 3.414 (4) | 3.414 (4) |
La11—Fe121lxx | 3.376 (4) | 3.376 (4) | 3.376 (4) |
La11—Ti221iv | 3.389 (4) | 3.389 (4) | 3.389 (4) |
La11—Ti221v | 3.471 (4) | 3.471 (4) | 3.471 (4) |
La11—Ti221lxix | 3.404 (4) | 3.404 (4) | 3.404 (4) |
La11—Ti221lxx | 3.378 (4) | 3.378 (4) | 3.378 (4) |
La11—Fe221iv | 3.389 (4) | 3.389 (4) | 3.389 (4) |
La11—Fe221v | 3.471 (4) | 3.471 (4) | 3.471 (4) |
La11—Fe221lxix | 3.404 (4) | 3.404 (4) | 3.404 (4) |
La11—Fe221lxx | 3.378 (4) | 3.378 (4) | 3.378 (4) |
La11—O11iii | 2.67 (3) | 2.62 (3) | 2.72 (3) |
La11—O11 | 2.93 (3) | 2.91 (3) | 2.96 (3) |
La11—O11lxviii | 4.87 (3) | 4.84 (4) | 4.90 (3) |
La11—O11lxxi | 4.76 (3) | 4.74 (3) | 4.78 (4) |
La11—O11lxix | 4.85 (3) | 4.83 (4) | 4.87 (3) |
La11—O11lxx | 4.74 (3) | 4.71 (3) | 4.77 (4) |
La11—O21viii | 4.89 (5) | 4.61 (2) | 5.18 (8) |
La11—O21iii | 3.83 (8) | 3.73 (8) | 3.93 (9) |
La11—O21 | 2.76 (8) | 2.11 (8) | 3.41 (9) |
La11—O21lxviii | 3.40 (9) | 2.99 (9) | 3.82 (8) |
La11—O21lxxi | 4.29 (8) | 3.63 (9) | 4.95 (8) |
La11—O21lxix | 5.77 (9) | 4.92 (8) | 6.62 (9) |
La11—O31ix | 4.70 (5) | 4.45 (2) | 4.95 (8) |
La11—O31iv | 4.07 (8) | 3.92 (7) | 4.21 (9) |
La11—O31v | 2.52 (8) | 1.95 (8) | 3.09 (9) |
La11—O31lxix | 5.56 (9) | 4.75 (8) | 6.37 (9) |
La11—O31lxxii | 3.35 (9) | 2.84 (9) | 3.86 (8) |
La11—O31lxxiii | 4.63 (8) | 4.08 (9) | 5.18 (8) |
Ti121—Fe121 | 0 | 0 | 0 |
Ti121—Ti221v | 3.935 (7) | 3.935 (7) | 3.935 (7) |
Ti121—Ti221 | 3.905 (7) | 3.905 (7) | 3.905 (7) |
Ti121—Fe221v | 3.935 (7) | 3.935 (7) | 3.935 (7) |
Ti121—Fe221 | 3.905 (7) | 3.905 (7) | 3.905 (7) |
Ti121—O11 | 1.96 (4) | 1.96 (4) | 1.96 (4) |
Ti121—O11lxx | 2.00 (4) | 2.00 (4) | 2.00 (4) |
Ti121—O21 | 4.24 (10) | 4.24 (10) | 4.24 (10) |
Ti121—O21liii | 3.71 (10) | 3.71 (10) | 3.71 (10) |
Ti121—O21lxx | 2.80 (8) | 2.80 (8) | 2.80 (8) |
Ti121—O21lxxiv | 4.71 (3) | 4.71 (3) | 4.71 (3) |
Ti121—O31v | 1.09 (9) | 1.09 (9) | 1.09 (9) |
Ti121—O31lx | 4.81 (8) | 4.81 (8) | 4.81 (8) |
Ti121—O31lxxii | 4.84 (8) | 4.84 (8) | 4.84 (8) |
Ti121—O31lxxiii | 1.99 (8) | 1.99 (8) | 1.99 (8) |
Ti121—O31lxxv | 4.75 (3) | 4.75 (3) | 4.75 (3) |
Fe121—Ti221v | 3.935 (7) | 3.935 (7) | 3.935 (7) |
Fe121—Ti221 | 3.905 (7) | 3.905 (7) | 3.905 (7) |
Fe121—Fe221v | 3.935 (7) | 3.935 (7) | 3.935 (7) |
Fe121—Fe221 | 3.905 (7) | 3.905 (7) | 3.905 (7) |
Fe121—O11 | 1.96 (4) | 1.96 (4) | 1.96 (4) |
Fe121—O11lxx | 2.00 (4) | 2.00 (4) | 2.00 (4) |
Fe121—O21 | 4.24 (10) | 4.24 (10) | 4.24 (10) |
Fe121—O21liii | 3.71 (10) | 3.71 (10) | 3.71 (10) |
Fe121—O21lxx | 2.80 (8) | 2.80 (8) | 2.80 (8) |
Fe121—O21lxxiv | 4.71 (3) | 4.71 (3) | 4.71 (3) |
Fe121—O31v | 1.09 (9) | 1.09 (9) | 1.09 (9) |
Fe121—O31lx | 4.81 (8) | 4.81 (8) | 4.81 (8) |
Fe121—O31lxxii | 4.84 (8) | 4.84 (8) | 4.84 (8) |
Fe121—O31lxxiii | 1.99 (8) | 1.99 (8) | 1.99 (8) |
Fe121—O31lxxv | 4.75 (3) | 4.75 (3) | 4.75 (3) |
Ti221—Fe221 | 0 | 0 | 0 |
Ti221—O11liii | 1.98 (4) | 1.98 (4) | 1.98 (4) |
Ti221—O11lxx | 2.01 (4) | 2.01 (4) | 2.01 (4) |
Ti221—O21liii | 0.67 (9) | 0.67 (9) | 0.67 (9) |
Ti221—O21lxix | 4.94 (8) | 4.94 (8) | 4.94 (8) |
Ti221—O21lxx | 1.72 (8) | 1.72 (8) | 1.72 (8) |
Ti221—O21lxxiv | 4.73 (3) | 4.73 (3) | 4.73 (3) |
Ti221—O31v | 3.94 (9) | 3.94 (9) | 3.94 (9) |
Ti221—O31 | 4.18 (9) | 4.18 (9) | 4.18 (9) |
Ti221—O31lxxiii | 2.77 (8) | 2.77 (8) | 2.77 (8) |
Ti221—O31lxxv | 4.57 (3) | 4.57 (3) | 4.57 (3) |
Fe221—O11liii | 1.98 (4) | 1.98 (4) | 1.98 (4) |
Fe221—O11lxx | 2.01 (4) | 2.01 (4) | 2.01 (4) |
Fe221—O21liii | 0.67 (9) | 0.67 (9) | 0.67 (9) |
Fe221—O21lxix | 4.94 (8) | 4.94 (8) | 4.94 (8) |
Fe221—O21lxx | 1.72 (8) | 1.72 (8) | 1.72 (8) |
Fe221—O21lxxiv | 4.73 (3) | 4.73 (3) | 4.73 (3) |
Fe221—O31v | 3.94 (9) | 3.94 (9) | 3.94 (9) |
Fe221—O31 | 4.18 (9) | 4.18 (9) | 4.18 (9) |
Fe221—O31lxxiii | 2.77 (8) | 2.77 (8) | 2.77 (8) |
Fe221—O31lxxv | 4.57 (3) | 4.57 (3) | 4.57 (3) |
O11—O11lxxi | 3.98 (5) | 3.98 (5) | 3.98 (5) |
O11—O11lxx | 3.95 (5) | 3.95 (5) | 3.95 (5) |
O11—O21viii | 5.06 (6) | 4.75 (4) | 5.38 (8) |
O11—O21 | 1.77 (9) | 1.24 (8) | 2.31 (10) |
O11—O21xli | 5.08 (9) | 4.58 (8) | 5.59 (9) |
O11—O21lxxi | 2.72 (10) | 1.94 (10) | 3.49 (9) |
O11—O21lxx | 5.45 (10) | 4.68 (9) | 6.21 (10) |
O11—O31ix | 4.97 (6) | 4.69 (4) | 5.25 (8) |
O11—O31v | 1.84 (9) | 1.37 (8) | 2.31 (10) |
O11—O31lx | 4.78 (9) | 4.38 (8) | 5.19 (9) |
O11—O31lxx | 5.38 (10) | 4.61 (9) | 6.14 (10) |
O11—O31lxxiii | 2.98 (9) | 2.25 (10) | 3.71 (9) |
O21—O21viii | 5.40 (10) | 4.93 (8) | 5.88 (12) |
O21—O21lxxvi | 5.40 (10) | 4.93 (8) | 5.88 (12) |
O21—O21xxiii | 3.77 (4) | 3.77 (4) | 3.77 (4) |
O21—O21xxiv | 3.77 (4) | 3.77 (4) | 3.77 (4) |
O21—O21lxviii | 4.60 (12) | 4.60 (12) | 4.60 (12) |
O21—O21lxxi | 2.02 (12) | 2.02 (12) | 2.02 (12) |
O21—O21lxxvii | 4.70 (10) | 4.31 (9) | 5.47 (11) |
O21—O31lxxviii | 6.13 (10) | 3.57 (13) | 8.08 (4) |
O21—O31ix | 5.47 (10) | 4.80 (8) | 6.15 (12) |
O21—O31v | 1.92 (10) | 0.31 (4) | 4.32 (13) |
O21—O31xxvii | 3.81 (4) | 3.81 (4) | 3.81 (4) |
O21—O31li | 3.58 (4) | 3.58 (4) | 3.58 (4) |
O21—O31lxix | 5.82 (12) | 4.85 (12) | 6.80 (12) |
O21—O31lxx | 4.36 (12) | 2.92 (12) | 5.79 (13) |
O21—O31lxxiv | 5.80 (10) | 4.18 (9) | 7.19 (10) |
O21—O31lxxii | 6.00 (12) | 4.85 (12) | 7.14 (12) |
O21—O31lxxiii | 4.65 (12) | 3.29 (12) | 6.00 (13) |
O21—O31lxxv | 5.98 (10) | 4.28 (9) | 7.44 (10) |
O31—O31viii | 5.45 (10) | 4.97 (8) | 5.93 (12) |
O31—O31lxxvi | 5.45 (10) | 4.97 (8) | 5.93 (12) |
O31—O31lxxix | 3.63 (3) | 3.63 (3) | 3.63 (3) |
O31—O31lxxx | 3.63 (3) | 3.63 (3) | 3.63 (3) |
O31—O31lxxxi | 4.28 (11) | 4.28 (11) | 4.28 (11) |
O31—O31lxxxii | 2.78 (12) | 2.78 (12) | 2.78 (12) |
O31—O31lxxxiii | 4.75 (10) | 4.37 (9) | 5.50 (11) |
Symmetry codes: (i) −x1−1/2, −x2, −x3, −x4; (ii) −x1+1/2, −x2, −x3, −x4; (iii) x1, x2, x3−1, x4; (iv) x1−1, x2, x3−1, x4; (v) x1−1, x2, x3, x4; (vi) −x1−1/2, −x2, −x3+1, −x4; (vii) −x1+1/2, −x2, −x3+1, −x4; (viii) x1, x2−1, x3, x4; (ix) x1−1, x2−1, x3, x4; (x) x1−1/2, x2−1/2, −x3−1/2, x4+1/2; (xi) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (xii) x1−1/2, x2+1/2, −x3−1/2, x4+1/2; (xiii) x1−1/2, x2+1/2, −x3+1/2, x4+1/2; (xiv) −x1+3/4, −x2, x3−1/2, −x4+3/4; (xv) x1−3/2, x2+1/2, −x3+1/2, x4+1/2; (xvi) −x1−1/4, −x2, x3−1/2, −x4+3/4; (xvii) −x1−1/4, −x2+1, x3−1/2, −x4+3/4; (xviii) −x1+3/4, −x2+1, x3−1/2, −x4+3/4; (xix) −x1+7/4, −x2, x3−1/2, −x4+3/4; (xx) −x1+7/4, −x2+1, x3−1/2, −x4+3/4; (xxi) x1−3/2, x2−1/2, −x3−1/2, x4+1/2; (xxii) x1−3/2, x2−1/2, −x3+1/2, x4+1/2; (xxiii) −x1+1/4, −x2+1, x3−1/2, −x4+1/4; (xxiv) −x1+1/4, −x2+1, x3+1/2, −x4+1/4; (xxv) x1−1/2, x2+3/2, −x3−1/2, x4+1/2; (xxvi) x1−1/2, x2+3/2, −x3+1/2, x4+1/2; (xxvii) −x1+5/4, −x2+1, x3−1/2, −x4+1/4; (xxviii) x1−1/2, x2, x3−1, x4+1/2; (xxix) x1−1/2, x2, x3, x4+1/2; (xxx) x1−3/2, x2, x3−1, x4+1/2; (xxxi) x1−3/2, x2, x3, x4+1/2; (xxxii) −x1−1/4, −x2−1, x3−1/2, −x4+3/4; (xxxiii) −x1−1/4, −x2−1, x3+1/2, −x4+3/4; (xxxiv) x1−1, x2−1/2, −x3+1/2, x4; (xxxv) x1, x2−1/2, −x3+1/2, x4; (xxxvi) x1−1, x2−1/2, −x3−1/2, x4; (xxxvii) −x1, −x2, −x3, −x4+1/2; (xxxviii) −x1, −x2, −x3+1, −x4+1/2; (xxxix) −x1+1, −x2, −x3, −x4+1/2; (xl) −x1+1, −x2, −x3+1, −x4+1/2; (xli) x1, x2, x3+1, x4; (xlii) −x1+1/2, −x2+1, −x3+1, −x4; (xliii) −x1+3/2, −x2, −x3+1, −x4; (xliv) −x1+3/4, −x2, x3+1/2, −x4+3/4; (xlv) −x1+3/4, −x2+1, x3+1/2, −x4+3/4; (xlvi) x1−1/2, x2+1/2, −x3+3/2, x4+1/2; (xlvii) x1−1/2, x2−1/2, −x3+3/2, x4+1/2; (xlviii) −x1+7/4, −x2, x3+1/2, −x4+3/4; (xlix) −x1+7/4, −x2+1, x3+1/2, −x4+3/4; (l) x1−3/2, x2−1/2, −x3+3/2, x4+1/2; (li) −x1+5/4, −x2+1, x3+1/2, −x4+1/4; (lii) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (liii) x1+1, x2, x3, x4; (liv) −x1+3/2, −x2, −x3, −x4; (lv) −x1+3/2, −x2+1, −x3+1, −x4; (lvi) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (lvii) x1+1/2, x2−1/2, −x3+3/2, x4+1/2; (lviii) x1+1/2, x2+1/2, −x3+3/2, x4+1/2; (lix) x1+1/2, x2, x3, x4+1/2; (lx) x1−1, x2, x3+1, x4; (lxi) −x1−1/4, −x2, x3+1/2, −x4+3/4; (lxii) −x1−1/4, −x2+1, x3+1/2, −x4+3/4; (lxiii) x1−3/2, x2+1/2, −x3+3/2, x4+1/2; (lxiv) −x1+1/2, −x2+1, −x3, −x4; (lxv) −x1+3/2, −x2+1, −x3, −x4; (lxvi) x1+1/2, x2+1/2, −x3−1/2, x4+1/2; (lxvii) −x1+11/4, −x2+1, x3−1/2, −x4+3/4; (lxviii) −x1, −x2+1, −x3, −x4+1/2; (lxix) −x1+1, −x2+1, −x3, −x4+1/2; (lxx) −x1+1, −x2+1, −x3+1, −x4+1/2; (lxxi) −x1, −x2+1, −x3+1, −x4+1/2; (lxxii) −x1+2, −x2+1, −x3, −x4+1/2; (lxxiii) −x1+2, −x2+1, −x3+1, −x4+1/2; (lxxiv) −x1+1, −x2+2, −x3+1, −x4+1/2; (lxxv) −x1+2, −x2+2, −x3+1, −x4+1/2; (lxxvi) x1, x2+1, x3, x4; (lxxvii) −x1, −x2+2, −x3+1, −x4+1/2; (lxxviii) x1−2, x2, x3, x4; (lxxix) −x1+9/4, −x2+1, x3−1/2, −x4+1/4; (lxxx) −x1+9/4, −x2+1, x3+1/2, −x4+1/4; (lxxxi) −x1+3, −x2+1, −x3, −x4+1/2; (lxxxii) −x1+3, −x2+1, −x3+1, −x4+1/2; (lxxxiii) −x1+3, −x2+2, −x3+1, −x4+1/2. |
Fe0.615La3.333O11.333Ti2.718 | V = 227.37 (9) Å3 |
Mr = 808.8 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 356 |
q = 0.083333b* | Dx = 5.905 Mg m−3 |
a = 7.8422 (16) Å | ? radiation, λ = 0.71069 Å |
b = 5.2254 (14) Å | µ = 18.58 mm−1 |
c = 5.5484 (12) Å | T = 350 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.045 |
Radiation source: X-ray tube | θmax = 36.5°, θmin = 2.6° |
Graphite monochromator | h = −13→13 |
58567 measured reflections | k = −8→8 |
6517 independent reflections | l = −9→9 |
6166 reflections with I > 3σ(I) |
Refinement on F | 8 constraints |
R[F2 > 2σ(F2)] = 0.034 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.050 | (Δ/σ)max = 0.009 |
S = 2.83 | Δρmax = 4.28 e Å−3 |
6517 reflections | Δρmin = −3.74 e Å−3 |
147 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 1380 (60) |
Fe0.615La3.333O11.333Ti2.718 | β = 90° |
Mr = 808.8 | V = 227.37 (9) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.083333b* | ? radiation, λ = 0.71069 Å |
a = 7.8422 (16) Å | µ = 18.58 mm−1 |
b = 5.2254 (14) Å | T = 350 K |
c = 5.5484 (12) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 6166 reflections with I > 3σ(I) |
58567 measured reflections | Rint = 0.045 |
6517 independent reflections |
R[F2 > 2σ(F2)] = 0.034 | 147 parameters |
wR(F2) = 0.050 | 0 restraints |
S = 2.83 | Δρmax = 4.28 e Å−3 |
6517 reflections | Δρmin = −3.74 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00036 (2) | −0.01550 (4) | 0.00253 (3) | 0.00588 (5) | 0.125 |
La2 | −0.00100 (6) | 0.29264 (5) | −0.08902 (5) | 0.00652 (6) | 0.0417 |
La3 | −0.00301 (6) | −0.23029 (7) | 0.04969 (6) | 0.01164 (7) | 0.0417 |
Ti11 | 0.25 | 0 | 0.5 | 0.00393 (12) | 0.0221 (9) |
Fe11 | 0.25 | 0 | 0.5 | 0.00393 (12) | 0.0195 (9) |
Ti12 | 0.25 | 0 | 0.5 | 0.00393 (12) | 0.0341 (7) |
Fe12 | 0.25 | 0 | 0.5 | 0.00393 (12) | 0.0076 (7) |
Ti13 | 0.25 | 0 | 0.5 | 0.00393 (12) | 0.0416 (7) |
Fe13 | 0.25 | 0 | 0.5 | 0.00393 (12) | 0.0001 (7) |
Ti21 | 0.75 | 0 | 0.5 | 0.00377 (12) | 0.0224 (9) |
Fe21 | 0.75 | 0 | 0.5 | 0.00377 (12) | 0.0193 (9) |
Ti22 | 0.75 | 0 | 0.5 | 0.00377 (12) | 0.0353 (7) |
Fe22 | 0.75 | 0 | 0.5 | 0.00377 (12) | 0.0064 (7) |
Ti23 | 0.75 | 0 | 0.5 | 0.00377 (12) | 0.0397 (7) |
Fe23 | 0.75 | 0 | 0.5 | 0.00377 (12) | 0.0020 (7) |
O1 | 0.0000 (2) | 0.0033 (3) | 0.5523 (3) | 0.0080 (4) | 0.2083 |
O2 | 0.2275 (3) | 0.2147 (3) | 0.2074 (3) | 0.0075 (4) | 0.25 |
O3 | 0.7737 (2) | 0.2065 (4) | 0.2027 (3) | 0.0077 (4) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00428 (8) | 0.00738 (9) | 0.00599 (8) | 0.00006 (10) | −0.00009 (8) | −0.00179 (4) |
La2 | 0.00344 (9) | 0.01081 (13) | 0.00533 (10) | −0.00103 (12) | 0.00074 (13) | −0.00269 (8) |
La3 | 0.00284 (10) | 0.02084 (16) | 0.01122 (11) | 0.00112 (15) | −0.00040 (14) | −0.00704 (11) |
Ti11 | 0.0043 (2) | 0.0042 (2) | 0.0033 (2) | 0.0006 (4) | −0.0010 (2) | −0.00035 (14) |
Fe11 | 0.0043 (2) | 0.0042 (2) | 0.0033 (2) | 0.0006 (4) | −0.0010 (2) | −0.00035 (14) |
Ti12 | 0.0043 (2) | 0.0042 (2) | 0.0033 (2) | 0.0006 (4) | −0.0010 (2) | −0.00035 (14) |
Fe12 | 0.0043 (2) | 0.0042 (2) | 0.0033 (2) | 0.0006 (4) | −0.0010 (2) | −0.00035 (14) |
Ti13 | 0.0043 (2) | 0.0042 (2) | 0.0033 (2) | 0.0006 (4) | −0.0010 (2) | −0.00035 (14) |
Fe13 | 0.0043 (2) | 0.0042 (2) | 0.0033 (2) | 0.0006 (4) | −0.0010 (2) | −0.00035 (14) |
Ti21 | 0.0042 (2) | 0.0041 (2) | 0.0031 (2) | 0.0007 (4) | −0.0006 (2) | 0.00007 (14) |
Fe21 | 0.0042 (2) | 0.0041 (2) | 0.0031 (2) | 0.0007 (4) | −0.0006 (2) | 0.00007 (14) |
Ti22 | 0.0042 (2) | 0.0041 (2) | 0.0031 (2) | 0.0007 (4) | −0.0006 (2) | 0.00007 (14) |
Fe22 | 0.0042 (2) | 0.0041 (2) | 0.0031 (2) | 0.0007 (4) | −0.0006 (2) | 0.00007 (14) |
Ti23 | 0.0042 (2) | 0.0041 (2) | 0.0031 (2) | 0.0007 (4) | −0.0006 (2) | 0.00007 (14) |
Fe23 | 0.0042 (2) | 0.0041 (2) | 0.0031 (2) | 0.0007 (4) | −0.0006 (2) | 0.00007 (14) |
O1 | 0.0033 (6) | 0.0095 (8) | 0.0111 (7) | −0.0011 (7) | 0.0005 (5) | −0.0007 (5) |
O2 | 0.0081 (8) | 0.0078 (7) | 0.0067 (6) | 0.0001 (6) | 0.0004 (5) | 0.0015 (5) |
O3 | 0.0092 (8) | 0.0078 (7) | 0.0062 (6) | 0.0002 (5) | 0.0012 (5) | 0.0032 (5) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.40323 (15) | 3.40323 (15) | 3.40323 (15) |
La1—Ti11 | 3.39319 (15) | 3.39319 (15) | 3.39319 (15) |
La1—Fe11i | 3.40323 (15) | 3.40323 (15) | 3.40323 (15) |
La1—Fe11 | 3.39319 (15) | 3.39319 (15) | 3.39319 (15) |
La1—Ti21ii | 3.40286 (15) | 3.40286 (15) | 3.40286 (15) |
La1—Ti21iii | 3.39282 (15) | 3.39282 (15) | 3.39282 (15) |
La1—Fe21ii | 3.40286 (15) | 3.40286 (15) | 3.40286 (15) |
La1—Fe21iii | 3.39282 (15) | 3.39282 (15) | 3.39282 (15) |
La1—O1i | 2.468 (2) | 2.468 (2) | 2.468 (2) |
La1—O1 | 3.082 (2) | 3.082 (2) | 3.082 (2) |
La1—O2 | 2.447 (9) | 2.447 (9) | 2.447 (9) |
La1—O2iv | 2.770 (9) | 2.770 (9) | 2.770 (9) |
La1—O3iii | 2.433 (8) | 2.433 (8) | 2.433 (8) |
La1—O3iv | 2.754 (8) | 2.754 (8) | 2.754 (8) |
La1—Ti121v | 3.444 (3) | 3.444 (3) | 3.444 (3) |
La1—Fe121v | 3.444 (3) | 3.444 (3) | 3.444 (3) |
La1—Ti221v | 3.448 (3) | 3.448 (3) | 3.448 (3) |
La1—Fe221v | 3.448 (3) | 3.448 (3) | 3.448 (3) |
La1—O11vi | 2.43 (2) | 2.43 (2) | 2.43 (2) |
La1—O11vii | 3.14 (2) | 3.14 (2) | 3.14 (2) |
La1—O21vi | 2.45 (3) | 2.45 (3) | 2.45 (3) |
La1—O31viii | 2.33 (3) | 2.33 (3) | 2.33 (3) |
La2—Ti13i | 3.3872 (7) | 3.3872 (7) | 3.3872 (7) |
La2—Ti13ix | 3.3715 (5) | 3.3715 (5) | 3.3715 (5) |
La2—Fe13i | 3.3872 (7) | 3.3872 (7) | 3.3872 (7) |
La2—Fe13ix | 3.3715 (5) | 3.3715 (5) | 3.3715 (5) |
La2—Ti23ii | 3.3882 (6) | 3.3882 (6) | 3.3882 (6) |
La2—Fe23ii | 3.3882 (6) | 3.3882 (6) | 3.3882 (6) |
La2—O1i | 2.554 (10) | 2.554 (10) | 2.554 (10) |
La2—O2 | 2.441 (19) | 2.441 (19) | 2.441 (19) |
La2—O2ix | 2.556 (18) | 2.556 (18) | 2.556 (18) |
La2—O2iv | 3.467 (17) | 3.467 (17) | 3.467 (17) |
La2—O3iii | 2.395 (19) | 2.395 (19) | 2.395 (19) |
La2—O3iv | 3.432 (16) | 3.432 (16) | 3.432 (16) |
La2—O21x | 3.412 (14) | 3.412 (14) | 3.412 (14) |
La3—Ti13xi | 3.4897 (7) | 3.4897 (7) | 3.4897 (7) |
La3—Fe13xi | 3.4897 (7) | 3.4897 (7) | 3.4897 (7) |
La3—Ti23xi | 3.4587 (7) | 3.4587 (7) | 3.4587 (7) |
La3—Fe23xi | 3.4587 (7) | 3.4587 (7) | 3.4587 (7) |
La3—O1i | 2.834 (9) | 2.834 (9) | 2.834 (9) |
La3—O1 | 3.097 (9) | 3.097 (9) | 3.097 (9) |
La3—O2 | 2.870 (16) | 2.870 (16) | 2.870 (16) |
La3—O2iv | 2.518 (19) | 2.518 (19) | 2.518 (19) |
La3—O3iii | 2.806 (16) | 2.806 (16) | 2.806 (16) |
La3—O3iv | 2.444 (19) | 2.444 (19) | 2.444 (19) |
La3—O3xii | 3.067 (18) | 3.067 (18) | 3.067 (18) |
La3—O21vi | 1.054 (13) | 1.054 (13) | 1.054 (13) |
La3—O31xiii | 3.47 (3) | 3.47 (3) | 3.47 (3) |
La3—O31xiv | 3.425 (14) | 3.425 (14) | 3.425 (14) |
La3—O31viii | 1.096 (13) | 1.096 (13) | 1.096 (13) |
Ti11—O1 | 1.9820 (19) | 1.9820 (19) | 1.9820 (19) |
Ti11—O1xi | 1.9820 (19) | 1.9820 (19) | 1.9820 (19) |
Ti11—O2 | 1.967 (9) | 1.967 (9) | 1.967 (9) |
Ti11—O2xi | 1.967 (9) | 1.967 (9) | 1.967 (9) |
Ti11—La11xv | 3.2217 (13) | 3.2217 (13) | 3.2217 (13) |
Ti11—La11xvi | 3.4399 (12) | 3.4399 (12) | 3.4399 (12) |
Ti11—La11vi | 3.4399 (12) | 3.4399 (12) | 3.4399 (12) |
Ti11—La11vii | 3.2217 (13) | 3.2217 (13) | 3.2217 (13) |
Ti11—O31xvii | 3.02 (3) | 3.02 (3) | 3.02 (3) |
Ti11—O31viii | 3.02 (3) | 3.02 (3) | 3.02 (3) |
Fe11—O1 | 1.9820 (19) | 1.9820 (19) | 1.9820 (19) |
Fe11—O1xi | 1.9820 (19) | 1.9820 (19) | 1.9820 (19) |
Fe11—O2 | 1.967 (9) | 1.967 (9) | 1.967 (9) |
Fe11—O2xi | 1.967 (9) | 1.967 (9) | 1.967 (9) |
Fe11—La11xv | 3.2217 (13) | 3.2217 (13) | 3.2217 (13) |
Fe11—La11xvi | 3.4399 (12) | 3.4399 (12) | 3.4399 (12) |
Fe11—La11vi | 3.4399 (12) | 3.4399 (12) | 3.4399 (12) |
Fe11—La11vii | 3.2217 (13) | 3.2217 (13) | 3.2217 (13) |
Fe11—O31xvii | 3.02 (3) | 3.02 (3) | 3.02 (3) |
Fe11—O31viii | 3.02 (3) | 3.02 (3) | 3.02 (3) |
Ti13—O1 | 1.993 (13) | 1.993 (13) | 1.993 (13) |
Ti13—O1xi | 2.008 (12) | 2.008 (12) | 2.008 (12) |
Ti13—O2 | 1.829 (18) | 1.829 (18) | 1.829 (18) |
Ti13—O2xi | 2.216 (16) | 2.216 (16) | 2.216 (16) |
Ti13—La11xv | 3.3711 (13) | 3.3711 (13) | 3.3711 (13) |
Ti13—O21xvi | 3.170 (14) | 3.170 (14) | 3.170 (14) |
Ti13—O31xvii | 3.116 (14) | 3.116 (14) | 3.116 (14) |
Ti13—O31viii | 2.63 (3) | 2.63 (3) | 2.63 (3) |
Fe13—O1 | 1.993 (13) | 1.993 (13) | 1.993 (13) |
Fe13—O1xi | 2.008 (12) | 2.008 (12) | 2.008 (12) |
Fe13—O2 | 1.829 (18) | 1.829 (18) | 1.829 (18) |
Fe13—O2xi | 2.216 (16) | 2.216 (16) | 2.216 (16) |
Fe13—La11xv | 3.3711 (13) | 3.3711 (13) | 3.3711 (13) |
Fe13—O21xvi | 3.170 (14) | 3.170 (14) | 3.170 (14) |
Fe13—O31xvii | 3.116 (14) | 3.116 (14) | 3.116 (14) |
Fe13—O31viii | 2.63 (3) | 2.63 (3) | 2.63 (3) |
Ti21—O1xviii | 1.9889 (19) | 1.9889 (19) | 1.9889 (19) |
Ti21—O1xi | 1.9889 (19) | 1.9889 (19) | 1.9889 (19) |
Ti21—O3 | 1.974 (7) | 1.974 (7) | 1.974 (7) |
Ti21—O3xix | 1.974 (7) | 1.974 (7) | 1.974 (7) |
Ti21—La11xv | 3.2285 (13) | 3.2285 (13) | 3.2285 (13) |
Ti21—La11xvi | 3.4523 (12) | 3.4523 (12) | 3.4523 (12) |
Ti21—La11xx | 3.4523 (12) | 3.4523 (12) | 3.4523 (12) |
Ti21—La11xxi | 3.2285 (13) | 3.2285 (13) | 3.2285 (13) |
Ti21—O21xvi | 3.29 (3) | 3.29 (3) | 3.29 (3) |
Ti21—O21xx | 3.29 (3) | 3.29 (3) | 3.29 (3) |
Fe21—O1xviii | 1.9889 (19) | 1.9889 (19) | 1.9889 (19) |
Fe21—O1xi | 1.9889 (19) | 1.9889 (19) | 1.9889 (19) |
Fe21—O3 | 1.974 (7) | 1.974 (7) | 1.974 (7) |
Fe21—O3xix | 1.974 (7) | 1.974 (7) | 1.974 (7) |
Fe21—La11xv | 3.2285 (13) | 3.2285 (13) | 3.2285 (13) |
Fe21—La11xvi | 3.4523 (12) | 3.4523 (12) | 3.4523 (12) |
Fe21—La11xx | 3.4523 (12) | 3.4523 (12) | 3.4523 (12) |
Fe21—La11xxi | 3.2285 (13) | 3.2285 (13) | 3.2285 (13) |
Fe21—O21xvi | 3.29 (3) | 3.29 (3) | 3.29 (3) |
Fe21—O21xx | 3.29 (3) | 3.29 (3) | 3.29 (3) |
Ti23—O1xviii | 2.022 (13) | 2.022 (13) | 2.022 (13) |
Ti23—O1xi | 1.978 (12) | 1.978 (12) | 1.978 (12) |
Ti23—O3 | 1.777 (18) | 1.777 (18) | 1.777 (18) |
Ti23—O3xix | 2.266 (15) | 2.266 (15) | 2.266 (15) |
Ti23—La11xv | 3.4097 (13) | 3.4097 (13) | 3.4097 (13) |
Ti23—O21xxii | 3.020 (13) | 3.020 (13) | 3.020 (13) |
Ti23—O21xvi | 3.245 (14) | 3.245 (14) | 3.245 (14) |
Ti23—O21xx | 3.24 (3) | 3.24 (3) | 3.24 (3) |
Ti23—O31x | 3.231 (14) | 3.231 (14) | 3.231 (14) |
Ti23—O31xvii | 2.926 (14) | 2.926 (14) | 2.926 (14) |
Fe23—O1xviii | 2.022 (13) | 2.022 (13) | 2.022 (13) |
Fe23—O1xi | 1.978 (12) | 1.978 (12) | 1.978 (12) |
Fe23—O3 | 1.777 (18) | 1.777 (18) | 1.777 (18) |
Fe23—O3xix | 2.266 (15) | 2.266 (15) | 2.266 (15) |
Fe23—La11xv | 3.4097 (13) | 3.4097 (13) | 3.4097 (13) |
Fe23—O21xxii | 3.020 (13) | 3.020 (13) | 3.020 (13) |
Fe23—O21xvi | 3.245 (14) | 3.245 (14) | 3.245 (14) |
Fe23—O21xx | 3.24 (3) | 3.24 (3) | 3.24 (3) |
Fe23—O31x | 3.231 (14) | 3.231 (14) | 3.231 (14) |
Fe23—O31xvii | 2.926 (14) | 2.926 (14) | 2.926 (14) |
O1—O2 | 2.835 (17) | 2.779 (19) | 2.94 (2) |
O1—O2xi | 2.809 (17) | 2.75 (2) | 2.87 (2) |
O1—O3iii | 2.836 (16) | 2.780 (19) | 2.93 (2) |
O1—O3xi | 2.806 (17) | 2.72 (2) | 2.89 (2) |
O1—La11vi | 2.802 (6) | 2.755 (11) | 2.8491 (18) |
O1—La11vii | 2.579 (6) | 2.5777 (19) | 2.579 (10) |
O1—O11xxiii | 3.39 (2) | 3.36 (2) | 3.41 (2) |
O1—O21xxiv | 4.14 (3) | 3.39 (4) | 4.676 (19) |
O1—O21vi | 3.36 (3) | 2.797 (16) | 4.02 (4) |
O1—O31xvii | 3.91 (3) | 2.94 (4) | 4.601 (19) |
O1—O31viii | 3.00 (3) | 2.555 (16) | 3.50 (4) |
O2—O2iv | 3.39 (2) | 3.36 (2) | 3.451 (13) |
O2—O3iii | 3.44 (2) | 3.23 (2) | 3.69 (3) |
O2—La11xvi | 3.201 (13) | 3.150 (9) | 3.251 (17) |
O2—La11vii | 2.676 (13) | 2.669 (16) | 2.683 (9) |
O2—Ti121xxv | 1.838 (16) | 1.838 (16) | 1.838 (16) |
O2—Ti121vii | 2.160 (9) | 2.160 (9) | 2.160 (9) |
O2—Fe121xxv | 1.838 (16) | 1.838 (16) | 1.838 (16) |
O2—Fe121vii | 2.160 (9) | 2.160 (9) | 2.160 (9) |
O2—O11xxv | 2.79 (3) | 2.77 (3) | 2.80 (3) |
O2—O11vii | 2.79 (3) | 2.75 (3) | 2.83 (3) |
O2—O21xxv | 3.85 (3) | 2.96 (2) | 4.90 (4) |
O2—O21vi | 4.28 (3) | 3.28 (2) | 5.37 (4) |
O2—O21vii | 3.76 (3) | 2.99 (3) | 4.54 (4) |
O2—O31xiii | 2.77 (3) | 2.11 (4) | 3.21 (2) |
O2—O31viii | 3.25 (3) | 3.06 (4) | 3.46 (3) |
O2—O31xxvi | 2.49 (3) | 2.45 (3) | 2.54 (4) |
O3—O3xxvii | 3.270 (19) | 3.20 (2) | 3.407 (10) |
O3—La11xvi | 3.237 (12) | 3.179 (8) | 3.295 (16) |
O3—La11xxi | 2.713 (12) | 2.709 (8) | 2.717 (16) |
O3—Ti221xiii | 1.828 (16) | 1.828 (16) | 1.828 (16) |
O3—Ti221vii | 2.169 (8) | 2.169 (8) | 2.169 (8) |
O3—Fe221xiii | 1.828 (16) | 1.828 (16) | 1.828 (16) |
O3—Fe221vii | 2.169 (8) | 2.169 (8) | 2.169 (8) |
O3—O11xxv | 2.85 (3) | 2.82 (3) | 2.88 (3) |
O3—O11xxi | 2.84 (3) | 2.78 (3) | 2.89 (2) |
O3—O21xxii | 2.09 (2) | 2.09 (2) | 2.09 (2) |
O3—O21xxv | 2.58 (3) | 1.84 (4) | 3.05 (2) |
O3—O21xx | 3.46 (3) | 3.32 (2) | 3.66 (3) |
O3—O21xxi | 2.30 (3) | 2.27 (3) | 2.33 (3) |
O3—O31x | 2.21 (2) | 2.21 (2) | 2.21 (2) |
O3—O31xiii | 3.88 (3) | 3.01 (2) | 4.94 (4) |
O3—O31vi | 4.00 (3) | 3.07 (2) | 4.97 (4) |
O3—O31vii | 3.86 (3) | 3.11 (3) | 4.61 (4) |
La11—Ti121i | 3.364 (4) | 3.364 (4) | 3.364 (4) |
La11—Ti121 | 3.460 (4) | 3.460 (4) | 3.460 (4) |
La11—Ti121xxviii | 3.409 (4) | 3.409 (4) | 3.409 (4) |
La11—Ti121xxix | 3.374 (4) | 3.374 (4) | 3.374 (4) |
La11—Fe121i | 3.364 (4) | 3.364 (4) | 3.364 (4) |
La11—Fe121 | 3.460 (4) | 3.460 (4) | 3.460 (4) |
La11—Fe121xxviii | 3.409 (4) | 3.409 (4) | 3.409 (4) |
La11—Fe121xxix | 3.374 (4) | 3.374 (4) | 3.374 (4) |
La11—Ti221ii | 3.388 (4) | 3.388 (4) | 3.388 (4) |
La11—Ti221iii | 3.470 (4) | 3.470 (4) | 3.470 (4) |
La11—Ti221xxviii | 3.407 (4) | 3.407 (4) | 3.407 (4) |
La11—Ti221xxix | 3.385 (4) | 3.385 (4) | 3.385 (4) |
La11—Fe221ii | 3.388 (4) | 3.388 (4) | 3.388 (4) |
La11—Fe221iii | 3.470 (4) | 3.470 (4) | 3.470 (4) |
La11—Fe221xxviii | 3.407 (4) | 3.407 (4) | 3.407 (4) |
La11—Fe221xxix | 3.385 (4) | 3.385 (4) | 3.385 (4) |
La11—O11i | 2.66 (2) | 2.622 (19) | 2.71 (2) |
La11—O11 | 2.95 (2) | 2.93 (2) | 2.966 (19) |
La11—O21 | 2.75 (3) | 2.10 (2) | 3.40 (3) |
La11—O21xxx | 3.42 (3) | 3.00 (3) | 3.84 (3) |
La11—O31iii | 2.55 (3) | 1.95 (2) | 3.15 (3) |
La11—O31xxxi | 3.27 (3) | 2.75 (3) | 3.79 (3) |
Ti121—O11 | 1.92 (3) | 1.92 (3) | 1.92 (3) |
Ti121—O11xxix | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti121—O21xxix | 2.75 (3) | 2.75 (3) | 2.75 (3) |
Ti121—O31iii | 1.11 (3) | 1.11 (3) | 1.11 (3) |
Ti121—O31xxxii | 1.94 (3) | 1.94 (3) | 1.94 (3) |
Fe121—O11 | 1.92 (3) | 1.92 (3) | 1.92 (3) |
Fe121—O11xxix | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe121—O21xxix | 2.75 (3) | 2.75 (3) | 2.75 (3) |
Fe121—O31iii | 1.11 (3) | 1.11 (3) | 1.11 (3) |
Fe121—O31xxxii | 1.94 (3) | 1.94 (3) | 1.94 (3) |
Ti221—O11xviii | 2.03 (3) | 2.03 (3) | 2.03 (3) |
Ti221—O11xxix | 2.03 (3) | 2.03 (3) | 2.03 (3) |
Ti221—O21xviii | 0.55 (3) | 0.55 (3) | 0.55 (3) |
Ti221—O21xxix | 1.70 (3) | 1.70 (3) | 1.70 (3) |
Ti221—O31xxxii | 2.84 (3) | 2.84 (3) | 2.84 (3) |
Fe221—O11xviii | 2.03 (3) | 2.03 (3) | 2.03 (3) |
Fe221—O11xxix | 2.03 (3) | 2.03 (3) | 2.03 (3) |
Fe221—O21xviii | 0.55 (3) | 0.55 (3) | 0.55 (3) |
Fe221—O21xxix | 1.70 (3) | 1.70 (3) | 1.70 (3) |
Fe221—O31xxxii | 2.84 (3) | 2.84 (3) | 2.84 (3) |
O11—O21 | 1.77 (4) | 1.21 (3) | 2.33 (4) |
O11—O21xxxiii | 2.71 (4) | 1.88 (4) | 3.54 (4) |
O11—O31iii | 1.89 (4) | 1.41 (3) | 2.37 (4) |
O11—O31xxxii | 2.88 (4) | 2.15 (4) | 3.60 (4) |
O21—O21xxxiii | 1.87 (4) | 1.87 (4) | 1.87 (4) |
O21—O31xxxiv | 6.08 (4) | 3.49 (5) | 8.05 (2) |
O21—O31iii | 1.99 (4) | 0.32 (2) | 4.44 (5) |
O21—O31xxix | 4.39 (4) | 2.90 (4) | 5.88 (5) |
O21—O31xxxii | 4.52 (4) | 3.16 (4) | 5.89 (5) |
O31—O31xxxv | 2.71 (4) | 2.71 (4) | 2.71 (4) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) x1−1, x2, x3−1, x4; (iii) x1−1, x2, x3, x4; (iv) −x1+1/2, −x2, −x3, −x4; (v) −x1+3/4, −x2, x3−1/2, −x4+3/4; (vi) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (vii) x1−1/2, x2+1/2, −x3+1/2, x4+1/2; (viii) x1−3/2, x2−1/2, −x3+1/2, x4+1/2; (ix) −x1+1/4, −x2+1, x3−1/2, −x4+1/4; (x) x1−1/2, x2, x3, x4+1/2; (xi) −x1+1/2, −x2, −x3+1, −x4; (xii) x1−1, x2−1/2, −x3+1/2, x4; (xiii) −x1+7/4, −x2+1, x3−1/2, −x4+3/4; (xiv) −x1+1, −x2, −x3, −x4+1/2; (xv) −x1+3/4, −x2, x3+1/2, −x4+3/4; (xvi) −x1+3/4, −x2+1, x3+1/2, −x4+3/4; (xvii) −x1+7/4, −x2+1, x3+1/2, −x4+3/4; (xviii) x1+1, x2, x3, x4; (xix) −x1+3/2, −x2, −x3+1, −x4; (xx) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (xxi) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (xxii) x1+1/2, x2, x3, x4+1/2; (xxiii) x1−1/2, x2−1/2, −x3+3/2, x4+1/2; (xxiv) −x1−1/4, −x2+1, x3+1/2, −x4+3/4; (xxv) −x1+3/4, −x2+1, x3−1/2, −x4+3/4; (xxvi) x1−3/2, x2+1/2, −x3+1/2, x4+1/2; (xxvii) −x1+3/2, −x2, −x3, −x4; (xxviii) −x1+1, −x2+1, −x3, −x4+1/2; (xxix) −x1+1, −x2+1, −x3+1, −x4+1/2; (xxx) −x1, −x2+1, −x3, −x4+1/2; (xxxi) −x1+2, −x2+1, −x3, −x4+1/2; (xxxii) −x1+2, −x2+1, −x3+1, −x4+1/2; (xxxiii) −x1, −x2+1, −x3+1, −x4+1/2; (xxxiv) x1−2, x2, x3, x4; (xxxv) −x1+3, −x2+1, −x3+1, −x4+1/2. |
Fe0.571La3.429O11.429Ti2.858 | V = 228.62 (11) Å3 |
Mr = 827.9 | Z = 1 |
Monoclinic, X21/b(αβ0)00† | F(000) = 367 |
q = 0.071429b* | Dx = 6.011 Mg m−3 |
a = 7.821 (2) Å | ? radiation, λ = 0.71069 Å |
b = 5.2697 (18) Å | µ = 18.96 mm−1 |
c = 5.5468 (18) Å | T = 90 K |
β = 90° | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | Rint = 0.055 |
Radiation source: X-ray tube | θmax = 39.3°, θmin = 2.2° |
Graphite monochromator | h = −12→12 |
48590 measured reflections | k = −9→9 |
12253 independent reflections | l = −8→8 |
11223 reflections with I > 3σ(I) |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.068 | 8 constraints |
wR(F2) = 0.090 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.09 | (Δ/σ)max = 0.005 |
12253 reflections | Δρmax = 19.06 e Å−3 |
161 parameters | Δρmin = −4.36 e Å−3 |
Fe0.571La3.429O11.429Ti2.858 | β = 90° |
Mr = 827.9 | V = 228.62 (11) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.071429b* | ? radiation, λ = 0.71069 Å |
a = 7.821 (2) Å | µ = 18.96 mm−1 |
b = 5.2697 (18) Å | T = 90 K |
c = 5.5468 (18) Å | × × mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Bruker CCD diffractometer | 11223 reflections with I > 3σ(I) |
48590 measured reflections | Rint = 0.055 |
12253 independent reflections |
R[F2 > 2σ(F2)] = 0.068 | 161 parameters |
wR(F2) = 0.090 | 0 restraints |
S = 3.09 | Δρmax = 19.06 e Å−3 |
12253 reflections | Δρmin = −4.36 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00032 (3) | −0.01897 (4) | 0.00295 (4) | 0.00618 (7) | 0.1429 |
La2 | −0.00158 (10) | 0.29833 (9) | −0.08989 (14) | 0.00668 (10) | 0.0357 |
La3 | −0.00290 (10) | −0.22920 (10) | 0.04512 (15) | 0.01004 (12) | 0.0357 |
Ti11 | 0.25 | 0 | 0.5 | 0.0054 (2) | 0.021 (3) |
Fe11 | 0.25 | 0 | 0.5 | 0.0054 (2) | 0.050 (3) |
Ti12 | 0.25 | 0 | 0.5 | 0.0054 (2) | 0.0253 (11) |
Fe12 | 0.25 | 0 | 0.5 | 0.0054 (2) | 0.0104 (11) |
Ti13 | 0.25 | 0 | 0.5 | 0.0054 (2) | 0.0330 (11) |
Fe13 | 0.25 | 0 | 0.5 | 0.0054 (2) | 0.0027 (11) |
Ti21 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.020 (3) |
Fe21 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.051 (3) |
Ti22 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0256 (11) |
Fe22 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0101 (11) |
Ti23 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0311 (11) |
Fe23 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0046 (11) |
O1 | −0.0006 (3) | 0.0074 (5) | 0.5582 (6) | 0.0085 (6) | 0.2143 |
O2 | 0.2240 (4) | 0.2139 (5) | 0.2088 (5) | 0.0083 (6) | 0.25 |
O3 | 0.7771 (3) | 0.2077 (5) | 0.2055 (5) | 0.0084 (6) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00389 (13) | 0.01008 (9) | 0.00457 (13) | 0.00019 (10) | 0.00030 (12) | −0.00099 (6) |
La2 | 0.00321 (17) | 0.01259 (15) | 0.00424 (19) | −0.0005 (2) | −0.00079 (18) | −0.00153 (13) |
La3 | 0.00351 (18) | 0.01780 (18) | 0.0088 (2) | −0.0001 (2) | −0.0004 (2) | −0.00430 (15) |
Ti11 | 0.0054 (4) | 0.0089 (3) | 0.0019 (4) | −0.0023 (6) | −0.0029 (5) | −0.0001 (2) |
Fe11 | 0.0054 (4) | 0.0089 (3) | 0.0019 (4) | −0.0023 (6) | −0.0029 (5) | −0.0001 (2) |
Ti12 | 0.0054 (4) | 0.0089 (3) | 0.0019 (4) | −0.0023 (6) | −0.0029 (5) | −0.0001 (2) |
Fe12 | 0.0054 (4) | 0.0089 (3) | 0.0019 (4) | −0.0023 (6) | −0.0029 (5) | −0.0001 (2) |
Ti13 | 0.0054 (4) | 0.0089 (3) | 0.0019 (4) | −0.0023 (6) | −0.0029 (5) | −0.0001 (2) |
Fe13 | 0.0054 (4) | 0.0089 (3) | 0.0019 (4) | −0.0023 (6) | −0.0029 (5) | −0.0001 (2) |
Ti21 | 0.0054 (4) | 0.0077 (2) | 0.0021 (4) | −0.0022 (5) | −0.0025 (5) | 0.0006 (2) |
Fe21 | 0.0054 (4) | 0.0077 (2) | 0.0021 (4) | −0.0022 (5) | −0.0025 (5) | 0.0006 (2) |
Ti22 | 0.0054 (4) | 0.0077 (2) | 0.0021 (4) | −0.0022 (5) | −0.0025 (5) | 0.0006 (2) |
Fe22 | 0.0054 (4) | 0.0077 (2) | 0.0021 (4) | −0.0022 (5) | −0.0025 (5) | 0.0006 (2) |
Ti23 | 0.0054 (4) | 0.0077 (2) | 0.0021 (4) | −0.0022 (5) | −0.0025 (5) | 0.0006 (2) |
Fe23 | 0.0054 (4) | 0.0077 (2) | 0.0021 (4) | −0.0022 (5) | −0.0025 (5) | 0.0006 (2) |
O1 | 0.0009 (10) | 0.0155 (9) | 0.0091 (12) | 0.0016 (9) | −0.0008 (7) | 0.0005 (7) |
O2 | 0.0065 (13) | 0.0137 (9) | 0.0046 (10) | −0.0007 (8) | −0.0001 (8) | 0.0009 (7) |
O3 | 0.0062 (12) | 0.0136 (8) | 0.0055 (10) | −0.0004 (8) | 0.0017 (8) | 0.0007 (7) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.442 (3) | 3.442 (3) | 3.442 (3) |
La1—Ti11 | 3.359 (3) | 3.359 (3) | 3.359 (3) |
La1—Ti11ii | 3.322 (2) | 3.322 (2) | 3.322 (2) |
La1—Fe11i | 3.442 (3) | 3.442 (3) | 3.442 (3) |
La1—Fe11 | 3.359 (3) | 3.359 (3) | 3.359 (3) |
La1—Fe11ii | 3.322 (2) | 3.322 (2) | 3.322 (2) |
La1—Ti13ii | 3.3161 (17) | 3.3161 (17) | 3.3161 (17) |
La1—Fe13ii | 3.3161 (17) | 3.3161 (17) | 3.3161 (17) |
La1—Ti21iii | 3.428 (3) | 3.428 (3) | 3.428 (3) |
La1—Ti21iv | 3.343 (3) | 3.343 (3) | 3.343 (3) |
La1—Ti21ii | 3.333 (2) | 3.333 (2) | 3.333 (2) |
La1—Fe21iii | 3.428 (3) | 3.428 (3) | 3.428 (3) |
La1—Fe21iv | 3.343 (3) | 3.343 (3) | 3.343 (3) |
La1—Fe21ii | 3.333 (2) | 3.333 (2) | 3.333 (2) |
La1—Ti23ii | 3.3264 (16) | 3.3264 (16) | 3.3264 (16) |
La1—Fe23ii | 3.3264 (16) | 3.3264 (16) | 3.3264 (16) |
La1—O1i | 2.45 (5) | 2.43 (2) | 2.47 (8) |
La1—O1 | 3.13 (5) | 3.13 (2) | 3.13 (8) |
La1—O2 | 2.47 (2) | 2.41 (2) | 2.52 (2) |
La1—O2v | 3.20 (2) | 3.15 (2) | 3.25 (2) |
La1—O3iv | 2.45 (2) | 2.41 (2) | 2.49 (2) |
La1—O3v | 3.21 (2) | 3.18 (2) | 3.25 (2) |
La1—Ti121vi | 3.463 (4) | 3.463 (4) | 3.463 (4) |
La1—Ti121vii | 3.356 (4) | 3.356 (4) | 3.356 (4) |
La1—Fe121vi | 3.463 (4) | 3.463 (4) | 3.463 (4) |
La1—Fe121vii | 3.356 (4) | 3.356 (4) | 3.356 (4) |
La1—Ti221vi | 3.422 (4) | 3.422 (4) | 3.422 (4) |
La1—Ti221vii | 3.322 (4) | 3.322 (4) | 3.322 (4) |
La1—Fe221vi | 3.422 (4) | 3.422 (4) | 3.422 (4) |
La1—Fe221vii | 3.322 (4) | 3.322 (4) | 3.322 (4) |
La1—O11viii | 2.87 (5) | 2.70 (8) | 3.04 (2) |
La1—O11ix | 2.99 (5) | 2.58 (2) | 3.39 (8) |
La1—O21vi | 2.739 (11) | 2.651 (3) | 2.83 (2) |
La1—O21viii | 2.900 (11) | 2.882 (3) | 2.92 (2) |
La1—O31vi | 2.677 (11) | 2.627 (3) | 2.73 (2) |
La1—O31x | 2.885 (11) | 2.87 (2) | 2.901 (3) |
La2—Ti13i | 3.3894 (19) | 3.3894 (19) | 3.3894 (19) |
La2—Ti13xi | 3.3417 (9) | 3.3417 (9) | 3.3417 (9) |
La2—Fe13i | 3.3894 (19) | 3.3894 (19) | 3.3894 (19) |
La2—Fe13xi | 3.3417 (9) | 3.3417 (9) | 3.3417 (9) |
La2—Ti23iii | 3.3813 (19) | 3.3813 (19) | 3.3813 (19) |
La2—Fe23iii | 3.3813 (19) | 3.3813 (19) | 3.3813 (19) |
La2—O1i | 2.55 (8) | 2.55 (8) | 2.55 (8) |
La2—O2 | 2.43 (2) | 2.43 (2) | 2.43 (2) |
La2—O2xii | 2.48 (2) | 2.48 (2) | 2.48 (2) |
La2—O2v | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O2xi | 2.54 (2) | 2.54 (2) | 2.54 (2) |
La2—O3iv | 2.39 (2) | 2.39 (2) | 2.39 (2) |
La2—O3v | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O21vi | 3.21 (2) | 3.21 (2) | 3.21 (2) |
La2—O31vi | 3.229 (19) | 3.229 (19) | 3.229 (19) |
Ti11—O1 | 2.00 (3) | 2.00 (3) | 2.00 (3) |
Ti11—O2 | 1.94 (2) | 1.94 (2) | 1.94 (2) |
Ti11—O2xiii | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Ti11—La11vi | 3.378 (3) | 3.378 (3) | 3.378 (3) |
Ti11—La11vii | 3.408 (3) | 3.408 (3) | 3.408 (3) |
Ti11—La11ix | 3.343 (2) | 3.343 (2) | 3.343 (2) |
Ti11—O11vii | 1.91 (3) | 1.91 (3) | 1.91 (3) |
Ti11—O21vii | 1.930 (3) | 1.930 (3) | 1.930 (3) |
Ti11—O21viii | 2.130 (3) | 2.130 (3) | 2.130 (3) |
Fe11—O1 | 2.00 (3) | 2.00 (3) | 2.00 (3) |
Fe11—O2 | 1.94 (2) | 1.94 (2) | 1.94 (2) |
Fe11—O2xiii | 2.02 (2) | 2.02 (2) | 2.02 (2) |
Fe11—La11vi | 3.378 (3) | 3.378 (3) | 3.378 (3) |
Fe11—La11vii | 3.408 (3) | 3.408 (3) | 3.408 (3) |
Fe11—La11ix | 3.343 (2) | 3.343 (2) | 3.343 (2) |
Fe11—O11vii | 1.91 (3) | 1.91 (3) | 1.91 (3) |
Fe11—O21vii | 1.930 (3) | 1.930 (3) | 1.930 (3) |
Fe11—O21viii | 2.130 (3) | 2.130 (3) | 2.130 (3) |
Ti13—O1 | 2.00 (10) | 2.00 (10) | 2.00 (10) |
Ti13—O2 | 1.83 (2) | 1.83 (2) | 1.83 (2) |
Ti13—O2xiii | 1.86 (2) | 1.86 (2) | 1.86 (2) |
Ti13—La11viii | 3.4494 (16) | 3.4494 (16) | 3.4494 (16) |
Ti13—O11vii | 1.98 (10) | 1.98 (10) | 1.98 (10) |
Ti13—O21vii | 2.256 (19) | 2.256 (19) | 2.256 (19) |
Ti13—O21viii | 1.687 (19) | 1.687 (19) | 1.687 (19) |
Fe13—O1 | 2.00 (10) | 2.00 (10) | 2.00 (10) |
Fe13—O2 | 1.83 (2) | 1.83 (2) | 1.83 (2) |
Fe13—O2xiii | 1.86 (2) | 1.86 (2) | 1.86 (2) |
Fe13—La11viii | 3.4494 (16) | 3.4494 (16) | 3.4494 (16) |
Fe13—O11vii | 1.98 (10) | 1.98 (10) | 1.98 (10) |
Fe13—O21vii | 2.256 (19) | 2.256 (19) | 2.256 (19) |
Fe13—O21viii | 1.687 (19) | 1.687 (19) | 1.687 (19) |
Ti21—O1xiv | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti21—O3 | 1.94 (2) | 1.94 (2) | 1.94 (2) |
Ti21—O3xv | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Ti21—La11vi | 3.386 (3) | 3.386 (3) | 3.386 (3) |
Ti21—La11vii | 3.417 (3) | 3.417 (3) | 3.417 (3) |
Ti21—La11xvi | 3.489 (2) | 3.489 (2) | 3.489 (2) |
Ti21—La11xvii | 3.329 (2) | 3.329 (2) | 3.329 (2) |
Ti21—O11vii | 2.08 (3) | 2.08 (3) | 2.08 (3) |
Ti21—O31xviii | 1.989 (3) | 1.989 (3) | 1.989 (3) |
Ti21—O31viii | 2.076 (3) | 2.076 (3) | 2.076 (3) |
Fe21—O1xiv | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe21—O3 | 1.94 (2) | 1.94 (2) | 1.94 (2) |
Fe21—O3xv | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Fe21—La11vi | 3.386 (3) | 3.386 (3) | 3.386 (3) |
Fe21—La11vii | 3.417 (3) | 3.417 (3) | 3.417 (3) |
Fe21—La11xvi | 3.489 (2) | 3.489 (2) | 3.489 (2) |
Fe21—La11xvii | 3.329 (2) | 3.329 (2) | 3.329 (2) |
Fe21—O11vii | 2.08 (3) | 2.08 (3) | 2.08 (3) |
Fe21—O31xviii | 1.989 (3) | 1.989 (3) | 1.989 (3) |
Fe21—O31viii | 2.076 (3) | 2.076 (3) | 2.076 (3) |
Ti23—O1xiv | 2.00 (10) | 2.00 (10) | 2.00 (10) |
Ti23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Ti23—O3xv | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti23—La11xvi | 3.4919 (15) | 3.4919 (15) | 3.4919 (15) |
Ti23—La31vi | 3.4879 (19) | 3.4879 (19) | 3.4879 (19) |
Ti23—La31vii | 3.4715 (19) | 3.4715 (19) | 3.4715 (19) |
Ti23—O11vii | 1.99 (10) | 1.99 (10) | 1.99 (10) |
Ti23—O31xviii | 2.294 (19) | 2.294 (19) | 2.294 (19) |
Ti23—O31viii | 1.857 (19) | 1.857 (19) | 1.857 (19) |
Fe23—O1xiv | 2.00 (10) | 2.00 (10) | 2.00 (10) |
Fe23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Fe23—O3xv | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe23—La11xvi | 3.4919 (15) | 3.4919 (15) | 3.4919 (15) |
Fe23—La31vi | 3.4879 (19) | 3.4879 (19) | 3.4879 (19) |
Fe23—La31vii | 3.4715 (19) | 3.4715 (19) | 3.4715 (19) |
Fe23—O11vii | 1.99 (10) | 1.99 (10) | 1.99 (10) |
Fe23—O31xviii | 2.294 (19) | 2.294 (19) | 2.294 (19) |
Fe23—O31viii | 1.857 (19) | 1.857 (19) | 1.857 (19) |
O1—O2 | 2.83 (7) | 2.74 (9) | 2.95 (9) |
O1—O2xiii | 2.79 (8) | 2.77 (10) | 2.80 (3) |
O1—O3iv | 2.80 (7) | 2.71 (9) | 2.89 (9) |
O1—O3xiii | 2.78 (8) | 2.75 (10) | 2.82 (3) |
O1—La11viii | 2.79 (5) | 2.61 (8) | 2.97 (2) |
O1—La11ix | 2.58 (5) | 2.46 (8) | 2.70 (2) |
O1—Ti121vii | 2.06 (10) | 2.06 (10) | 2.06 (10) |
O1—Fe121vii | 2.06 (10) | 2.06 (10) | 2.06 (10) |
O1—Ti221vii | 1.98 (10) | 1.98 (10) | 1.98 (10) |
O1—Fe221vii | 1.98 (10) | 1.98 (10) | 1.98 (10) |
O1—O11xix | 3.51 (8) | 2.79 (11) | 3.90 (11) |
O1—O11xx | 3.34 (8) | 3.13 (8) | 3.56 (8) |
O1—O21vii | 2.82 (7) | 2.62 (10) | 3.13 (10) |
O1—O21viii | 2.78 (7) | 2.36 (9) | 3.04 (9) |
O1—O31vii | 2.80 (7) | 2.67 (10) | 2.99 (10) |
O1—O31x | 2.77 (7) | 2.45 (9) | 2.97 (9) |
O2—O2xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2v | 2.82 (3) | 2.73 (3) | 2.88 (3) |
O2—O2xiii | 2.82 (3) | 2.73 (3) | 2.88 (3) |
O2—O3iv | 3.53 (3) | 3.39 (3) | 3.68 (3) |
O2—O3xii | 2.94 (3) | 2.94 (3) | 2.94 (3) |
O2—O3xxii | 2.75 (3) | 2.75 (3) | 2.75 (3) |
O2—La11vi | 2.76 (2) | 2.74 (2) | 2.78 (2) |
O2—La11ix | 2.74 (2) | 2.71 (2) | 2.77 (2) |
O2—La31vi | 2.50 (2) | 2.50 (2) | 2.50 (2) |
O2—La31ix | 2.44 (2) | 2.44 (2) | 2.44 (2) |
O2—Ti121vii | 2.01 (2) | 2.01 (2) | 2.01 (2) |
O2—Ti121ix | 2.16 (2) | 2.16 (2) | 2.16 (2) |
O2—Fe121vii | 2.01 (2) | 2.01 (2) | 2.01 (2) |
O2—Fe121ix | 2.16 (2) | 2.16 (2) | 2.16 (2) |
O2—O11vii | 2.79 (8) | 2.67 (4) | 2.87 (10) |
O2—O11ix | 2.77 (7) | 2.47 (10) | 3.32 (9) |
O2—O21vi | 3.34 (3) | 3.25 (2) | 3.51 (3) |
O2—O21viii | 2.78 (3) | 2.61 (3) | 2.96 (2) |
O2—O21ix | 2.78 (3) | 2.59 (2) | 3.02 (3) |
O3—O3xii | 2.89 (3) | 2.89 (3) | 2.89 (3) |
O3—O3xxi | 2.89 (3) | 2.89 (3) | 2.89 (3) |
O3—O3xxiii | 2.84 (3) | 2.72 (3) | 2.93 (3) |
O3—O3xv | 2.84 (3) | 2.72 (3) | 2.93 (3) |
O3—La11vi | 2.75 (2) | 2.72 (2) | 2.79 (2) |
O3—La11xvii | 2.74 (2) | 2.70 (2) | 2.78 (2) |
O3—La31xxiv | 2.53 (2) | 2.53 (2) | 2.53 (2) |
O3—La31vi | 2.46 (2) | 2.46 (2) | 2.46 (2) |
O3—La31xvii | 2.49 (2) | 2.49 (2) | 2.49 (2) |
O3—La31xxv | 3.08 (2) | 3.08 (2) | 3.08 (2) |
O3—Ti221xviii | 2.02 (2) | 2.02 (2) | 2.02 (2) |
O3—Ti221ix | 2.188 (19) | 2.188 (19) | 2.188 (19) |
O3—Fe221xviii | 2.02 (2) | 2.02 (2) | 2.02 (2) |
O3—Fe221ix | 2.188 (19) | 2.188 (19) | 2.188 (19) |
O3—O11vii | 2.82 (8) | 2.78 (4) | 2.86 (10) |
O3—O11xvii | 2.81 (7) | 2.54 (10) | 3.30 (9) |
O3—O31xxvi | 3.25 (3) | 3.14 (3) | 3.38 (3) |
O3—O31viii | 2.79 (3) | 2.66 (3) | 2.932 (19) |
O3—O31ix | 2.78 (3) | 2.63 (2) | 2.87 (3) |
La11—Ti121 | 3.414 (4) | 3.414 (4) | 3.414 (4) |
La11—Ti121xxvii | 3.358 (4) | 3.358 (4) | 3.358 (4) |
La11—Ti121xxviii | 3.413 (3) | 3.413 (3) | 3.413 (3) |
La11—Fe121 | 3.414 (4) | 3.414 (4) | 3.414 (4) |
La11—Fe121xxvii | 3.358 (4) | 3.358 (4) | 3.358 (4) |
La11—Fe121xxviii | 3.413 (3) | 3.413 (3) | 3.413 (3) |
La11—Ti221xiv | 3.442 (4) | 3.442 (4) | 3.442 (4) |
La11—Ti221xxix | 3.395 (4) | 3.395 (4) | 3.395 (4) |
La11—Ti221xxviii | 3.393 (3) | 3.393 (3) | 3.393 (3) |
La11—Fe221xiv | 3.442 (4) | 3.442 (4) | 3.442 (4) |
La11—Fe221xxix | 3.395 (4) | 3.395 (4) | 3.395 (4) |
La11—Fe221xxviii | 3.393 (3) | 3.393 (3) | 3.393 (3) |
La11—O11 | 3.27 (5) | 2.99 (3) | 3.55 (8) |
La11—O11xxvii | 2.34 (5) | 2.09 (8) | 2.58 (3) |
La11—O21 | 2.375 (11) | 2.366 (3) | 2.39 (2) |
La11—O21xxx | 3.147 (11) | 2.98 (2) | 3.314 (3) |
La11—O31xiv | 2.335 (11) | 2.32 (2) | 2.355 (3) |
La11—O31xxx | 3.180 (11) | 3.05 (2) | 3.314 (3) |
La31—O11 | 2.67 (8) | 2.67 (8) | 2.67 (8) |
La31—O11xxvii | 3.10 (8) | 3.10 (8) | 3.10 (8) |
La31—O21 | 3.06 (2) | 3.06 (2) | 3.06 (2) |
La31—O31xiv | 2.97 (2) | 2.97 (2) | 2.97 (2) |
Ti121—O11 | 2.11 (10) | 2.11 (10) | 2.11 (10) |
Ti121—O21 | 2.181 (19) | 2.181 (19) | 2.181 (19) |
Ti121—O21xxxi | 1.765 (19) | 1.765 (19) | 1.765 (19) |
Fe121—O11 | 2.11 (10) | 2.11 (10) | 2.11 (10) |
Fe121—O21 | 2.181 (19) | 2.181 (19) | 2.181 (19) |
Fe121—O21xxxi | 1.765 (19) | 1.765 (19) | 1.765 (19) |
Ti221—O11iv | 2.11 (10) | 2.11 (10) | 2.11 (10) |
Ti221—O31 | 2.07 (2) | 2.07 (2) | 2.07 (2) |
Ti221—O31xxxii | 1.748 (19) | 1.748 (19) | 1.748 (19) |
Fe221—O11iv | 2.11 (10) | 2.11 (10) | 2.11 (10) |
Fe221—O31 | 2.07 (2) | 2.07 (2) | 2.07 (2) |
Fe221—O31xxxii | 1.748 (19) | 1.748 (19) | 1.748 (19) |
O11—O21 | 2.94 (7) | 2.80 (3) | 3.10 (9) |
O11—O21xxxi | 2.78 (8) | 2.25 (10) | 3.15 (3) |
O11—O31xiv | 2.95 (7) | 2.88 (9) | 3.04 (9) |
O11—O31xxxi | 2.83 (7) | 2.28 (10) | 3.21 (3) |
O21—O21xxxi | 2.835 (19) | 2.72 (3) | 2.915 (4) |
O21—O21xxx | 2.835 (19) | 2.72 (3) | 2.915 (4) |
O21—O31xiv | 3.54 (2) | 3.24 (3) | 3.92 (3) |
O31—O31xxxii | 2.84 (2) | 2.76 (3) | 2.899 (4) |
O31—O31xxxiii | 2.84 (2) | 2.76 (3) | 2.899 (4) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1, −x2−1/2, x3−1/2, −x4+1/2; (iii) x1−1, x2, x3−1, x4; (iv) x1−1, x2, x3, x4; (v) −x1, −x2+1/2, x3−1/2, −x4+1/2; (vi) x1+3/4, x2+1/2, x3, x4+1/4; (vii) x1+3/4, x2+1/2, x3+1, x4+1/4; (viii) −x1+1/4, −x2−1, x3+1/2, −x4+1/4; (ix) −x1+1/4, −x2, x3+1/2, −x4+1/4; (x) −x1−3/4, −x2−1, x3+1/2, −x4+1/4; (xi) x1+3/4, x2+1, −x3−1/2, x4+1/4; (xii) −x1−1, −x2, −x3, −x4+1/2; (xiii) −x1, −x2+1/2, x3+1/2, −x4+1/2; (xiv) x1+1, x2, x3, x4; (xv) −x1+1, −x2+1/2, x3+1/2, −x4+1/2; (xvi) −x1+5/4, −x2−1, x3+1/2, −x4+1/4; (xvii) −x1+5/4, −x2, x3+1/2, −x4+1/4; (xviii) x1+7/4, x2+1/2, x3+1, x4+1/4; (xix) −x1+1/4, −x2−1, x3+3/2, −x4+1/4; (xx) −x1+1/4, −x2, x3+3/2, −x4+1/4; (xxi) −x1+3/4, −x2−1/2, −x3, −x4+3/4; (xxii) −x1−1/4, −x2−1/2, −x3, −x4+3/4; (xxiii) −x1+1, −x2+1/2, x3−1/2, −x4+1/2; (xxiv) −x1, −x2−1, −x3, −x4+1/2; (xxv) x1, x2+3/2, −x3+1/2, x4; (xxvi) x1+7/4, x2+1/2, x3, x4+1/4; (xxvii) x1, x2, x3+1, x4; (xxviii) −x1−1, −x2+1/2, x3+1/2, −x4+1/2; (xxix) x1+1, x2, x3+1, x4; (xxx) −x1−1, −x2−1/2, x3+1/2, −x4+1/2; (xxxi) −x1−1, −x2−1/2, x3−1/2, −x4+1/2; (xxxii) −x1−2, −x2−1/2, x3−1/2, −x4+1/2; (xxxiii) −x1−2, −x2−1/2, x3+1/2, −x4+1/2. |
Fe0.571La3.429O11.429Ti2.858 | Z = 1 |
Mr = 827.9 | F(000) = 367 |
Monoclinic, X21/b(αβ0)00† | Dx = 6.004 Mg m−3 |
q = 0.071429b* | Mo Kα radiation, λ = 0.71069 Å |
a = 7.8248 (18) Å | Cell parameters from 0 reflections |
b = 5.2721 (14) Å | µ = 18.94 mm−1 |
c = 5.5483 (16) Å | T = 140 K |
β = 90° | Thick plate, metallic gray |
V = 228.88 (10) Å3 | 0.01 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12312 independent reflections |
Radiation source: rotating anode X-ray tube | 11441 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.048 |
Rotating, ϕ scans | θmax = 39.3°, θmin = 2.2° |
Absorption correction: numerical SADABS (version(2008/1) | h = −12→12 |
Tmin = 0.338, Tmax = 0.748 | k = −9→9 |
55250 measured reflections | l = −8→8 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.062 | 8 constraints |
wR(F2) = 0.084 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.22 | (Δ/σ)max = 0.002 |
12312 reflections | Δρmax = 17.47 e Å−3 |
161 parameters | Δρmin = −4.75 e Å−3 |
Fe0.571La3.429O11.429Ti2.858 | β = 90° |
Mr = 827.9 | V = 228.88 (10) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.071429b* | Mo Kα radiation |
a = 7.8248 (18) Å | µ = 18.94 mm−1 |
b = 5.2721 (14) Å | T = 140 K |
c = 5.5483 (16) Å | 0.01 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12312 independent reflections |
Absorption correction: numerical SADABS (version(2008/1) | 11441 reflections with I > 3σ(I) |
Tmin = 0.338, Tmax = 0.748 | Rint = 0.048 |
55250 measured reflections |
R[F2 > 2σ(F2)] = 0.062 | 161 parameters |
wR(F2) = 0.084 | 0 restraints |
S = 3.22 | Δρmax = 17.47 e Å−3 |
12312 reflections | Δρmin = −4.75 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00029 (3) | −0.01871 (4) | 0.00286 (4) | 0.00583 (6) | 0.1429 |
La2 | −0.00156 (9) | 0.29784 (8) | −0.09002 (14) | 0.00629 (9) | 0.0357 |
La3 | −0.00288 (9) | −0.23013 (10) | 0.04607 (14) | 0.01018 (11) | 0.0357 |
Ti11 | 0.25 | 0 | 0.5 | 0.0045 (2) | 0.025 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.0045 (2) | 0.046 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.0045 (2) | 0.0269 (11) |
Fe12 | 0.25 | 0 | 0.5 | 0.0045 (2) | 0.0088 (11) |
Ti13 | 0.25 | 0 | 0.5 | 0.0045 (2) | 0.0335 (10) |
Fe13 | 0.25 | 0 | 0.5 | 0.0045 (2) | 0.0022 (10) |
Ti21 | 0.75 | 0 | 0.5 | 0.00406 (19) | 0.027 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.00406 (19) | 0.045 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.00406 (19) | 0.0270 (11) |
Fe22 | 0.75 | 0 | 0.5 | 0.00406 (19) | 0.0088 (11) |
Ti23 | 0.75 | 0 | 0.5 | 0.00406 (19) | 0.0330 (10) |
Fe23 | 0.75 | 0 | 0.5 | 0.00406 (19) | 0.0027 (10) |
O1 | −0.0003 (3) | 0.0070 (4) | 0.5588 (5) | 0.0073 (5) | 0.2143 |
O2 | 0.2243 (3) | 0.2138 (5) | 0.2095 (4) | 0.0077 (6) | 0.25 |
O3 | 0.7770 (3) | 0.2077 (5) | 0.2055 (4) | 0.0077 (5) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00293 (10) | 0.00964 (8) | 0.00491 (13) | 0.00026 (9) | 0.00003 (12) | −0.00109 (6) |
La2 | 0.00216 (13) | 0.01221 (15) | 0.00451 (19) | −0.00052 (18) | −0.00087 (17) | −0.00120 (13) |
La3 | 0.00236 (15) | 0.01867 (18) | 0.0095 (2) | 0.0001 (2) | −0.00026 (19) | −0.00483 (15) |
Ti11 | 0.0034 (3) | 0.0075 (3) | 0.0028 (4) | −0.0028 (5) | −0.0011 (5) | 0.0000 (2) |
Fe11 | 0.0034 (3) | 0.0075 (3) | 0.0028 (4) | −0.0028 (5) | −0.0011 (5) | 0.0000 (2) |
Ti12 | 0.0034 (3) | 0.0075 (3) | 0.0028 (4) | −0.0028 (5) | −0.0011 (5) | 0.0000 (2) |
Fe12 | 0.0034 (3) | 0.0075 (3) | 0.0028 (4) | −0.0028 (5) | −0.0011 (5) | 0.0000 (2) |
Ti13 | 0.0034 (3) | 0.0075 (3) | 0.0028 (4) | −0.0028 (5) | −0.0011 (5) | 0.0000 (2) |
Fe13 | 0.0034 (3) | 0.0075 (3) | 0.0028 (4) | −0.0028 (5) | −0.0011 (5) | 0.0000 (2) |
Ti21 | 0.0032 (3) | 0.0069 (3) | 0.0021 (4) | −0.0027 (4) | −0.0010 (5) | 0.0004 (2) |
Fe21 | 0.0032 (3) | 0.0069 (3) | 0.0021 (4) | −0.0027 (4) | −0.0010 (5) | 0.0004 (2) |
Ti22 | 0.0032 (3) | 0.0069 (3) | 0.0021 (4) | −0.0027 (4) | −0.0010 (5) | 0.0004 (2) |
Fe22 | 0.0032 (3) | 0.0069 (3) | 0.0021 (4) | −0.0027 (4) | −0.0010 (5) | 0.0004 (2) |
Ti23 | 0.0032 (3) | 0.0069 (3) | 0.0021 (4) | −0.0027 (4) | −0.0010 (5) | 0.0004 (2) |
Fe23 | 0.0032 (3) | 0.0069 (3) | 0.0021 (4) | −0.0027 (4) | −0.0010 (5) | 0.0004 (2) |
O1 | 0.0002 (8) | 0.0145 (8) | 0.0073 (11) | 0.0008 (8) | 0.0000 (6) | −0.0003 (7) |
O2 | 0.0064 (11) | 0.0132 (9) | 0.0035 (9) | −0.0003 (7) | −0.0002 (7) | 0.0018 (7) |
O3 | 0.0054 (10) | 0.0129 (8) | 0.0049 (10) | 0.0004 (7) | 0.0006 (7) | 0.0011 (7) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.440 (3) | 3.440 (3) | 3.440 (3) |
La1—Ti11 | 3.364 (3) | 3.364 (3) | 3.364 (3) |
La1—Ti11ii | 3.3250 (19) | 3.3250 (19) | 3.3250 (19) |
La1—Fe11i | 3.440 (3) | 3.440 (3) | 3.440 (3) |
La1—Fe11 | 3.364 (3) | 3.364 (3) | 3.364 (3) |
La1—Fe11ii | 3.3250 (19) | 3.3250 (19) | 3.3250 (19) |
La1—Ti13ii | 3.3175 (14) | 3.3175 (14) | 3.3175 (14) |
La1—Fe13ii | 3.3175 (14) | 3.3175 (14) | 3.3175 (14) |
La1—Ti21iii | 3.425 (2) | 3.425 (2) | 3.425 (2) |
La1—Ti21iv | 3.348 (2) | 3.348 (2) | 3.348 (2) |
La1—Ti21ii | 3.3384 (18) | 3.3384 (18) | 3.3384 (18) |
La1—Fe21iii | 3.425 (2) | 3.425 (2) | 3.425 (2) |
La1—Fe21iv | 3.348 (2) | 3.348 (2) | 3.348 (2) |
La1—Fe21ii | 3.3384 (18) | 3.3384 (18) | 3.3384 (18) |
La1—Ti23ii | 3.3297 (13) | 3.3297 (13) | 3.3297 (13) |
La1—Fe23ii | 3.3297 (13) | 3.3297 (13) | 3.3297 (13) |
La1—O1i | 2.45 (5) | 2.42 (2) | 2.47 (7) |
La1—O1 | 3.13 (5) | 3.13 (7) | 3.13 (2) |
La1—O2 | 2.468 (19) | 2.413 (19) | 2.523 (18) |
La1—O2v | 3.202 (19) | 3.152 (18) | 3.252 (19) |
La1—O3iv | 2.451 (19) | 2.415 (18) | 2.487 (19) |
La1—O3v | 3.212 (19) | 3.182 (19) | 3.243 (18) |
La1—Ti121vi | 3.464 (3) | 3.464 (3) | 3.464 (3) |
La1—Ti121vii | 3.363 (3) | 3.363 (3) | 3.363 (3) |
La1—Fe121vi | 3.464 (3) | 3.464 (3) | 3.464 (3) |
La1—Fe121vii | 3.363 (3) | 3.363 (3) | 3.363 (3) |
La1—Ti221vi | 3.412 (3) | 3.412 (3) | 3.412 (3) |
La1—Ti221vii | 3.326 (3) | 3.326 (3) | 3.326 (3) |
La1—Fe221vi | 3.412 (3) | 3.412 (3) | 3.412 (3) |
La1—Fe221vii | 3.326 (3) | 3.326 (3) | 3.326 (3) |
La1—O11viii | 2.98 (5) | 2.83 (7) | 3.13 (2) |
La1—O11ix | 3.04 (5) | 2.50 (2) | 3.59 (7) |
La1—O21vi | 2.728 (10) | 2.652 (2) | 2.805 (18) |
La1—O21viii | 2.894 (10) | 2.886 (2) | 2.903 (18) |
La1—O31vi | 2.666 (10) | 2.606 (2) | 2.726 (18) |
La1—O31x | 2.888 (10) | 2.854 (18) | 2.921 (2) |
La2—Ti13i | 3.3890 (16) | 3.3890 (16) | 3.3890 (16) |
La2—Ti13xi | 3.3450 (9) | 3.3450 (9) | 3.3450 (9) |
La2—Fe13i | 3.3890 (16) | 3.3890 (16) | 3.3890 (16) |
La2—Fe13xi | 3.3450 (9) | 3.3450 (9) | 3.3450 (9) |
La2—Ti23iii | 3.3814 (16) | 3.3814 (16) | 3.3814 (16) |
La2—Fe23iii | 3.3814 (16) | 3.3814 (16) | 3.3814 (16) |
La2—O1i | 2.55 (7) | 2.55 (7) | 2.55 (7) |
La2—O2 | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O2xii | 2.48 (2) | 2.48 (2) | 2.48 (2) |
La2—O2v | 2.44 (2) | 2.44 (2) | 2.44 (2) |
La2—O2xi | 2.54 (2) | 2.54 (2) | 2.54 (2) |
La2—O3iv | 2.39 (2) | 2.39 (2) | 2.39 (2) |
La2—O3v | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O11viii | 3.39 (7) | 3.39 (7) | 3.39 (7) |
La2—O21vi | 3.230 (18) | 3.230 (18) | 3.230 (18) |
La2—O31vi | 3.247 (18) | 3.247 (18) | 3.247 (18) |
Ti11—O1 | 2.01 (2) | 2.01 (2) | 2.01 (2) |
Ti11—O2 | 1.937 (19) | 1.937 (19) | 1.937 (19) |
Ti11—O2xiii | 2.014 (19) | 2.014 (19) | 2.014 (19) |
Ti11—La11vi | 3.381 (3) | 3.381 (3) | 3.381 (3) |
Ti11—La11vii | 3.406 (3) | 3.406 (3) | 3.406 (3) |
Ti11—La11ix | 3.3463 (19) | 3.3463 (19) | 3.3463 (19) |
Ti11—O11vii | 1.88 (3) | 1.88 (3) | 1.88 (3) |
Ti11—O21vii | 1.947 (3) | 1.947 (3) | 1.947 (3) |
Ti11—O21viii | 2.119 (3) | 2.119 (3) | 2.119 (3) |
Fe11—O1 | 2.01 (2) | 2.01 (2) | 2.01 (2) |
Fe11—O2 | 1.937 (19) | 1.937 (19) | 1.937 (19) |
Fe11—O2xiii | 2.014 (19) | 2.014 (19) | 2.014 (19) |
Fe11—La11vi | 3.381 (3) | 3.381 (3) | 3.381 (3) |
Fe11—La11vii | 3.406 (3) | 3.406 (3) | 3.406 (3) |
Fe11—La11ix | 3.3463 (19) | 3.3463 (19) | 3.3463 (19) |
Fe11—O11vii | 1.88 (3) | 1.88 (3) | 1.88 (3) |
Fe11—O21vii | 1.947 (3) | 1.947 (3) | 1.947 (3) |
Fe11—O21viii | 2.119 (3) | 2.119 (3) | 2.119 (3) |
Ti13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Ti13—O2 | 1.82 (2) | 1.82 (2) | 1.82 (2) |
Ti13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti13—La11viii | 3.4495 (13) | 3.4495 (13) | 3.4495 (13) |
Ti13—O11vii | 1.92 (8) | 1.92 (8) | 1.92 (8) |
Ti13—O21vii | 2.275 (18) | 2.275 (18) | 2.275 (18) |
Ti13—O21viii | 1.734 (18) | 1.734 (18) | 1.734 (18) |
Fe13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Fe13—O2 | 1.82 (2) | 1.82 (2) | 1.82 (2) |
Fe13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe13—La11viii | 3.4495 (13) | 3.4495 (13) | 3.4495 (13) |
Fe13—O11vii | 1.92 (8) | 1.92 (8) | 1.92 (8) |
Fe13—O21vii | 2.275 (18) | 2.275 (18) | 2.275 (18) |
Fe13—O21viii | 1.734 (18) | 1.734 (18) | 1.734 (18) |
Ti21—O1xiv | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Ti21—O3 | 1.941 (18) | 1.941 (18) | 1.941 (18) |
Ti21—O3xv | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Ti21—La11vi | 3.391 (2) | 3.391 (2) | 3.391 (2) |
Ti21—La11vii | 3.415 (2) | 3.415 (2) | 3.415 (2) |
Ti21—La11xvi | 3.4910 (18) | 3.4910 (18) | 3.4910 (18) |
Ti21—La11xvii | 3.3316 (18) | 3.3316 (18) | 3.3316 (18) |
Ti21—O11vii | 2.15 (3) | 2.15 (3) | 2.15 (3) |
Ti21—O31xviii | 1.983 (3) | 1.983 (3) | 1.983 (3) |
Ti21—O31viii | 2.081 (3) | 2.081 (3) | 2.081 (3) |
Fe21—O1xiv | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Fe21—O3 | 1.941 (18) | 1.941 (18) | 1.941 (18) |
Fe21—O3xv | 2.03 (2) | 2.03 (2) | 2.03 (2) |
Fe21—La11vi | 3.391 (2) | 3.391 (2) | 3.391 (2) |
Fe21—La11vii | 3.415 (2) | 3.415 (2) | 3.415 (2) |
Fe21—La11xvi | 3.4910 (18) | 3.4910 (18) | 3.4910 (18) |
Fe21—La11xvii | 3.3316 (18) | 3.3316 (18) | 3.3316 (18) |
Fe21—O11vii | 2.15 (3) | 2.15 (3) | 2.15 (3) |
Fe21—O31xviii | 1.983 (3) | 1.983 (3) | 1.983 (3) |
Fe21—O31viii | 2.081 (3) | 2.081 (3) | 2.081 (3) |
Ti23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Ti23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Ti23—O3xv | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Ti23—La11xvi | 3.4930 (13) | 3.4930 (13) | 3.4930 (13) |
Ti23—La31vi | 3.4929 (16) | 3.4929 (16) | 3.4929 (16) |
Ti23—La31vii | 3.4690 (16) | 3.4690 (16) | 3.4690 (16) |
Ti23—O11vii | 2.07 (8) | 2.07 (8) | 2.07 (8) |
Ti23—O31xviii | 2.303 (18) | 2.303 (18) | 2.303 (18) |
Ti23—O31viii | 1.856 (18) | 1.856 (18) | 1.856 (18) |
Fe23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Fe23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Fe23—O3xv | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Fe23—La11xvi | 3.4930 (13) | 3.4930 (13) | 3.4930 (13) |
Fe23—La31vi | 3.4929 (16) | 3.4929 (16) | 3.4929 (16) |
Fe23—La31vii | 3.4690 (16) | 3.4690 (16) | 3.4690 (16) |
Fe23—O11vii | 2.07 (8) | 2.07 (8) | 2.07 (8) |
Fe23—O31xviii | 2.303 (18) | 2.303 (18) | 2.303 (18) |
Fe23—O31viii | 1.856 (18) | 1.856 (18) | 1.856 (18) |
O1—O2 | 2.83 (6) | 2.74 (8) | 2.96 (8) |
O1—O2xiii | 2.78 (6) | 2.78 (8) | 2.80 (3) |
O1—O3iv | 2.81 (6) | 2.71 (8) | 2.91 (8) |
O1—O3xiii | 2.79 (6) | 2.74 (8) | 2.82 (3) |
O1—La11viii | 2.79 (5) | 2.60 (7) | 2.98 (2) |
O1—La11ix | 2.58 (5) | 2.46 (7) | 2.69 (2) |
O1—Ti121vii | 2.07 (8) | 2.07 (8) | 2.07 (8) |
O1—Fe121vii | 2.07 (8) | 2.07 (8) | 2.07 (8) |
O1—Ti221vii | 1.97 (8) | 1.97 (8) | 1.97 (8) |
O1—Fe221vii | 1.97 (8) | 1.97 (8) | 1.97 (8) |
O1—O11xix | 3.53 (8) | 2.62 (10) | 4.02 (10) |
O1—O11xx | 3.40 (8) | 3.09 (8) | 3.70 (7) |
O1—O21vii | 2.81 (6) | 2.63 (8) | 3.08 (8) |
O1—O21viii | 2.79 (6) | 2.41 (8) | 3.03 (8) |
O1—O31vii | 2.80 (6) | 2.70 (8) | 2.98 (8) |
O1—O31x | 2.78 (6) | 2.47 (8) | 2.94 (8) |
O2—O2xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2v | 2.82 (3) | 2.73 (3) | 2.88 (3) |
O2—O2xiii | 2.82 (3) | 2.73 (3) | 2.88 (3) |
O2—O3iv | 3.54 (3) | 3.40 (3) | 3.68 (3) |
O2—O3xii | 2.94 (3) | 2.94 (3) | 2.94 (3) |
O2—O3xxii | 2.76 (3) | 2.76 (3) | 2.76 (3) |
O2—La11vi | 2.763 (19) | 2.736 (19) | 2.790 (18) |
O2—La11ix | 2.741 (19) | 2.706 (18) | 2.776 (19) |
O2—La31vi | 2.50 (2) | 2.50 (2) | 2.50 (2) |
O2—La31ix | 2.45 (2) | 2.45 (2) | 2.45 (2) |
O2—Ti121vii | 2.017 (19) | 2.017 (19) | 2.017 (19) |
O2—Ti121ix | 2.171 (19) | 2.171 (19) | 2.171 (19) |
O2—Fe121vii | 2.017 (19) | 2.017 (19) | 2.017 (19) |
O2—Fe121ix | 2.171 (19) | 2.171 (19) | 2.171 (19) |
O2—O11vii | 2.80 (6) | 2.60 (3) | 3.04 (8) |
O2—O11ix | 2.76 (6) | 2.35 (8) | 3.52 (8) |
O2—O21vi | 3.34 (2) | 3.240 (19) | 3.51 (3) |
O2—O21viii | 2.78 (2) | 2.63 (3) | 2.95 (2) |
O2—O21ix | 2.78 (2) | 2.590 (19) | 2.99 (3) |
O3—O3xii | 2.87 (3) | 2.87 (3) | 2.87 (3) |
O3—O3xxi | 2.87 (3) | 2.87 (3) | 2.87 (3) |
O3—O3xxiii | 2.84 (3) | 2.74 (3) | 2.91 (3) |
O3—O3xv | 2.84 (3) | 2.74 (3) | 2.91 (3) |
O3—La11vi | 2.755 (18) | 2.718 (18) | 2.792 (19) |
O3—La11xvii | 2.746 (19) | 2.705 (19) | 2.787 (18) |
O3—La31xxiv | 2.53 (2) | 2.53 (2) | 2.53 (2) |
O3—La31vi | 2.45 (2) | 2.45 (2) | 2.45 (2) |
O3—La31xvii | 2.48 (2) | 2.48 (2) | 2.48 (2) |
O3—La31xxv | 3.08 (2) | 3.08 (2) | 3.08 (2) |
O3—Ti221xviii | 2.03 (2) | 2.03 (2) | 2.03 (2) |
O3—Ti221ix | 2.182 (18) | 2.182 (18) | 2.182 (18) |
O3—Fe221xviii | 2.03 (2) | 2.03 (2) | 2.03 (2) |
O3—Fe221ix | 2.182 (18) | 2.182 (18) | 2.182 (18) |
O3—O11xxvi | 3.41 (7) | 3.41 (7) | 3.41 (7) |
O3—O11vii | 2.86 (6) | 2.81 (3) | 2.89 (8) |
O3—O11xvii | 2.83 (6) | 2.51 (8) | 3.40 (8) |
O3—O31xxvii | 3.24 (2) | 3.13 (3) | 3.39 (3) |
O3—O31viii | 2.79 (2) | 2.65 (3) | 2.941 (19) |
O3—O31ix | 2.78 (2) | 2.63 (2) | 2.87 (3) |
La11—Ti121 | 3.409 (3) | 3.409 (3) | 3.409 (3) |
La11—Ti121xxviii | 3.358 (3) | 3.358 (3) | 3.358 (3) |
La11—Ti121xxix | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La11—Fe121 | 3.409 (3) | 3.409 (3) | 3.409 (3) |
La11—Fe121xxviii | 3.358 (3) | 3.358 (3) | 3.358 (3) |
La11—Fe121xxix | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La11—Ti221xiv | 3.441 (3) | 3.441 (3) | 3.441 (3) |
La11—Ti221xxx | 3.407 (3) | 3.407 (3) | 3.407 (3) |
La11—Ti221xxix | 3.392 (2) | 3.392 (2) | 3.392 (2) |
La11—Fe221xiv | 3.441 (3) | 3.441 (3) | 3.441 (3) |
La11—Fe221xxx | 3.407 (3) | 3.407 (3) | 3.407 (3) |
La11—Fe221xxix | 3.392 (2) | 3.392 (2) | 3.392 (2) |
La11—O11 | 3.30 (5) | 2.97 (2) | 3.63 (7) |
La11—O11xxviii | 2.36 (5) | 2.10 (7) | 2.62 (2) |
La11—O21 | 2.376 (10) | 2.358 (2) | 2.394 (18) |
La11—O21xxxi | 3.146 (10) | 2.970 (18) | 3.322 (2) |
La11—O31xiv | 2.354 (10) | 2.336 (18) | 2.372 (2) |
La11—O31xxxi | 3.191 (10) | 3.081 (18) | 3.300 (2) |
La31—O11 | 2.60 (7) | 2.60 (7) | 2.60 (7) |
La31—O11xxviii | 3.11 (7) | 3.11 (7) | 3.11 (7) |
La31—O21 | 3.077 (18) | 3.077 (18) | 3.077 (18) |
La31—O31xiv | 2.938 (18) | 2.938 (18) | 2.938 (18) |
Ti121—O11 | 2.23 (8) | 2.23 (8) | 2.23 (8) |
Ti121—O21 | 2.124 (18) | 2.124 (18) | 2.124 (18) |
Ti121—O21xxxii | 1.743 (18) | 1.743 (18) | 1.743 (18) |
Fe121—O11 | 2.23 (8) | 2.23 (8) | 2.23 (8) |
Fe121—O21 | 2.124 (18) | 2.124 (18) | 2.124 (18) |
Fe121—O21xxxii | 1.743 (18) | 1.743 (18) | 1.743 (18) |
Ti221—O11iv | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Ti221—O31 | 2.059 (18) | 2.059 (18) | 2.059 (18) |
Ti221—O31xxxiii | 1.751 (18) | 1.751 (18) | 1.751 (18) |
Fe221—O11iv | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Fe221—O31 | 2.059 (18) | 2.059 (18) | 2.059 (18) |
Fe221—O31xxxiii | 1.751 (18) | 1.751 (18) | 1.751 (18) |
O11—O21 | 2.95 (6) | 2.81 (2) | 3.11 (8) |
O11—O21xxxii | 2.79 (6) | 2.24 (8) | 3.17 (2) |
O11—O31xxxiv | 4.16 (6) | 3.47 (8) | 4.60 (8) |
O11—O31xiv | 2.98 (6) | 2.94 (8) | 3.02 (2) |
O11—O31xxxii | 2.86 (6) | 2.15 (8) | 3.29 (2) |
O21—O21xxxii | 2.834 (18) | 2.76 (2) | 2.914 (3) |
O21—O21xxxi | 2.834 (18) | 2.76 (2) | 2.914 (3) |
O21—O31xiv | 3.544 (18) | 3.28 (2) | 3.87 (2) |
O31—O31xxxiii | 2.845 (18) | 2.79 (3) | 2.895 (4) |
O31—O31xxxv | 2.845 (18) | 2.79 (3) | 2.895 (4) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1, −x2−1/2, x3−1/2, −x4+1/2; (iii) x1−1, x2, x3−1, x4; (iv) x1−1, x2, x3, x4; (v) −x1, −x2+1/2, x3−1/2, −x4+1/2; (vi) x1+3/4, x2+1/2, x3, x4+1/4; (vii) x1+3/4, x2+1/2, x3+1, x4+1/4; (viii) −x1+1/4, −x2−1, x3+1/2, −x4+1/4; (ix) −x1+1/4, −x2, x3+1/2, −x4+1/4; (x) −x1−3/4, −x2−1, x3+1/2, −x4+1/4; (xi) x1+3/4, x2+1, −x3−1/2, x4+1/4; (xii) −x1−1, −x2, −x3, −x4+1/2; (xiii) −x1, −x2+1/2, x3+1/2, −x4+1/2; (xiv) x1+1, x2, x3, x4; (xv) −x1+1, −x2+1/2, x3+1/2, −x4+1/2; (xvi) −x1+5/4, −x2−1, x3+1/2, −x4+1/4; (xvii) −x1+5/4, −x2, x3+1/2, −x4+1/4; (xviii) x1+7/4, x2+1/2, x3+1, x4+1/4; (xix) −x1+1/4, −x2−1, x3+3/2, −x4+1/4; (xx) −x1+1/4, −x2, x3+3/2, −x4+1/4; (xxi) −x1+3/4, −x2−1/2, −x3, −x4+3/4; (xxii) −x1−1/4, −x2−1/2, −x3, −x4+3/4; (xxiii) −x1+1, −x2+1/2, x3−1/2, −x4+1/2; (xxiv) −x1, −x2−1, −x3, −x4+1/2; (xxv) x1, x2+3/2, −x3+1/2, x4; (xxvi) −x1, −x2−1, −x3+1, −x4+1/2; (xxvii) x1+7/4, x2+1/2, x3, x4+1/4; (xxviii) x1, x2, x3+1, x4; (xxix) −x1−1, −x2+1/2, x3+1/2, −x4+1/2; (xxx) x1+1, x2, x3+1, x4; (xxxi) −x1−1, −x2−1/2, x3+1/2, −x4+1/2; (xxxii) −x1−1, −x2−1/2, x3−1/2, −x4+1/2; (xxxiii) −x1−2, −x2−1/2, x3−1/2, −x4+1/2; (xxxiv) x1+1, x2, x3−1, x4; (xxxv) −x1−2, −x2−1/2, x3+1/2, −x4+1/2. |
Fe0.571La3.429O11.429Ti2.858 | Z = 1 |
Mr = 827.9 | F(000) = 367 |
Monoclinic, X21/b(αβ0)00† | Dx = 6.002 Mg m−3 |
q = 0.071429b* | Mo Kα radiation, λ = 0.71069 Å |
a = 7.8267 (19) Å | Cell parameters from 0 reflections |
b = 5.2714 (16) Å | µ = 18.93 mm−1 |
c = 5.5503 (17) Å | T = 200 K |
β = 90° | Thick plate, metallic gray |
V = 228.99 (11) Å3 | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12184 independent reflections |
Radiation source: Rotating anode X-ray tube | 11268 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.048 |
Rotating, ϕ scans | θmax = 39.3°, θmin = 2.2° |
Absorption correction: numerical SADABS (version2008/1) | h = −13→13 |
Tmin = 0.341, Tmax = 0.748 | k = −9→9 |
56173 measured reflections | l = −8→8 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.064 | 8 constraints |
wR(F2) = 0.084 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.29 | (Δ/σ)max = 0.006 |
12184 reflections | Δρmax = 20.11 e Å−3 |
161 parameters | Δρmin = −4.91 e Å−3 |
Fe0.571La3.429O11.429Ti2.858 | β = 90° |
Mr = 827.9 | V = 228.99 (11) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.071429b* | Mo Kα radiation |
a = 7.8267 (19) Å | µ = 18.93 mm−1 |
b = 5.2714 (16) Å | T = 200 K |
c = 5.5503 (17) Å | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12184 independent reflections |
Absorption correction: numerical SADABS (version2008/1) | 11268 reflections with I > 3σ(I) |
Tmin = 0.341, Tmax = 0.748 | Rint = 0.048 |
56173 measured reflections |
R[F2 > 2σ(F2)] = 0.064 | 161 parameters |
wR(F2) = 0.084 | 0 restraints |
S = 3.29 | Δρmax = 20.11 e Å−3 |
12184 reflections | Δρmin = −4.91 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00024 (3) | −0.01818 (4) | 0.00275 (4) | 0.00597 (6) | 0.1429 |
La2 | −0.00149 (10) | 0.29721 (8) | −0.08973 (14) | 0.00646 (9) | 0.0357 |
La3 | −0.00275 (10) | −0.23131 (10) | 0.04733 (15) | 0.01140 (12) | 0.0357 |
Ti11 | 0.25 | 0 | 0.5 | 0.0044 (2) | 0.022 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.0044 (2) | 0.050 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.0044 (2) | 0.0269 (10) |
Fe12 | 0.25 | 0 | 0.5 | 0.0044 (2) | 0.0088 (10) |
Ti13 | 0.25 | 0 | 0.5 | 0.0044 (2) | 0.0345 (9) |
Fe13 | 0.25 | 0 | 0.5 | 0.0044 (2) | 0.0012 (9) |
Ti21 | 0.75 | 0 | 0.5 | 0.0040 (2) | 0.023 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.0040 (2) | 0.048 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.0040 (2) | 0.0268 (10) |
Fe22 | 0.75 | 0 | 0.5 | 0.0040 (2) | 0.0089 (10) |
Ti23 | 0.75 | 0 | 0.5 | 0.0040 (2) | 0.0331 (9) |
Fe23 | 0.75 | 0 | 0.5 | 0.0040 (2) | 0.0026 (9) |
O1 | −0.0003 (3) | 0.0074 (4) | 0.5576 (5) | 0.0084 (5) | 0.2143 |
O2 | 0.2247 (3) | 0.2141 (5) | 0.2101 (4) | 0.0076 (5) | 0.25 |
O3 | 0.7765 (3) | 0.2076 (5) | 0.2059 (4) | 0.0078 (5) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00274 (10) | 0.01057 (9) | 0.00461 (14) | 0.00003 (9) | −0.00012 (12) | −0.00123 (6) |
La2 | 0.00204 (13) | 0.01371 (15) | 0.0036 (2) | −0.00043 (18) | −0.00059 (17) | −0.00175 (13) |
La3 | 0.00211 (15) | 0.02151 (19) | 0.0106 (3) | 0.0002 (2) | −0.00032 (19) | −0.00583 (16) |
Ti11 | 0.0030 (3) | 0.0080 (3) | 0.0021 (4) | −0.0029 (5) | −0.0004 (5) | 0.0001 (2) |
Fe11 | 0.0030 (3) | 0.0080 (3) | 0.0021 (4) | −0.0029 (5) | −0.0004 (5) | 0.0001 (2) |
Ti12 | 0.0030 (3) | 0.0080 (3) | 0.0021 (4) | −0.0029 (5) | −0.0004 (5) | 0.0001 (2) |
Fe12 | 0.0030 (3) | 0.0080 (3) | 0.0021 (4) | −0.0029 (5) | −0.0004 (5) | 0.0001 (2) |
Ti13 | 0.0030 (3) | 0.0080 (3) | 0.0021 (4) | −0.0029 (5) | −0.0004 (5) | 0.0001 (2) |
Fe13 | 0.0030 (3) | 0.0080 (3) | 0.0021 (4) | −0.0029 (5) | −0.0004 (5) | 0.0001 (2) |
Ti21 | 0.0028 (3) | 0.0075 (2) | 0.0016 (4) | −0.0029 (5) | −0.0004 (5) | 0.0006 (2) |
Fe21 | 0.0028 (3) | 0.0075 (2) | 0.0016 (4) | −0.0029 (5) | −0.0004 (5) | 0.0006 (2) |
Ti22 | 0.0028 (3) | 0.0075 (2) | 0.0016 (4) | −0.0029 (5) | −0.0004 (5) | 0.0006 (2) |
Fe22 | 0.0028 (3) | 0.0075 (2) | 0.0016 (4) | −0.0029 (5) | −0.0004 (5) | 0.0006 (2) |
Ti23 | 0.0028 (3) | 0.0075 (2) | 0.0016 (4) | −0.0029 (5) | −0.0004 (5) | 0.0006 (2) |
Fe23 | 0.0028 (3) | 0.0075 (2) | 0.0016 (4) | −0.0029 (5) | −0.0004 (5) | 0.0006 (2) |
O1 | 0.0002 (8) | 0.0158 (9) | 0.0092 (12) | −0.0001 (8) | 0.0003 (6) | −0.0005 (7) |
O2 | 0.0070 (11) | 0.0136 (8) | 0.0021 (10) | −0.0011 (7) | 0.0006 (7) | 0.0023 (7) |
O3 | 0.0067 (10) | 0.0135 (8) | 0.0033 (10) | 0.0002 (7) | 0.0011 (7) | 0.0022 (7) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.439 (3) | 3.439 (3) | 3.439 (3) |
La1—Ti11 | 3.364 (3) | 3.364 (3) | 3.364 (3) |
La1—Ti11ii | 3.3287 (19) | 3.3287 (19) | 3.3287 (19) |
La1—Fe11i | 3.439 (3) | 3.439 (3) | 3.439 (3) |
La1—Fe11 | 3.364 (3) | 3.364 (3) | 3.364 (3) |
La1—Fe11ii | 3.3287 (19) | 3.3287 (19) | 3.3287 (19) |
La1—Ti13ii | 3.3203 (14) | 3.3203 (14) | 3.3203 (14) |
La1—Fe13ii | 3.3203 (14) | 3.3203 (14) | 3.3203 (14) |
La1—Ti21iii | 3.427 (3) | 3.427 (3) | 3.427 (3) |
La1—Ti21iv | 3.349 (3) | 3.349 (3) | 3.349 (3) |
La1—Ti21ii | 3.3405 (19) | 3.3405 (19) | 3.3405 (19) |
La1—Fe21iii | 3.427 (3) | 3.427 (3) | 3.427 (3) |
La1—Fe21iv | 3.349 (3) | 3.349 (3) | 3.349 (3) |
La1—Fe21ii | 3.3405 (19) | 3.3405 (19) | 3.3405 (19) |
La1—Ti23ii | 3.3325 (14) | 3.3325 (14) | 3.3325 (14) |
La1—Fe23ii | 3.3325 (14) | 3.3325 (14) | 3.3325 (14) |
La1—O1i | 2.45 (5) | 2.43 (2) | 2.46 (7) |
La1—O1 | 3.13 (5) | 3.13 (2) | 3.14 (7) |
La1—O2 | 2.470 (18) | 2.418 (18) | 2.523 (18) |
La1—O2v | 3.197 (18) | 3.150 (18) | 3.244 (18) |
La1—O3iv | 2.455 (18) | 2.414 (17) | 2.497 (19) |
La1—O3v | 3.207 (18) | 3.171 (19) | 3.243 (17) |
La1—Ti121vi | 3.462 (3) | 3.462 (3) | 3.462 (3) |
La1—Ti121vii | 3.360 (3) | 3.360 (3) | 3.360 (3) |
La1—Fe121vi | 3.462 (3) | 3.462 (3) | 3.462 (3) |
La1—Fe121vii | 3.360 (3) | 3.360 (3) | 3.360 (3) |
La1—Ti221vi | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La1—Ti221vii | 3.330 (3) | 3.330 (3) | 3.330 (3) |
La1—Fe221vi | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La1—Fe221vii | 3.330 (3) | 3.330 (3) | 3.330 (3) |
La1—O11viii | 2.90 (5) | 2.72 (7) | 3.07 (2) |
La1—O11ix | 3.00 (5) | 2.55 (2) | 3.44 (7) |
La1—O21vi | 2.735 (10) | 2.649 (2) | 2.821 (17) |
La1—O21viii | 2.904 (10) | 2.890 (2) | 2.918 (17) |
La1—O31vi | 2.675 (10) | 2.614 (2) | 2.735 (17) |
La1—O31x | 2.895 (10) | 2.870 (17) | 2.920 (2) |
La2—Ti13i | 3.3922 (17) | 3.3922 (17) | 3.3922 (17) |
La2—Ti13xi | 3.3455 (9) | 3.3455 (9) | 3.3455 (9) |
La2—Fe13i | 3.3922 (17) | 3.3922 (17) | 3.3922 (17) |
La2—Fe13xi | 3.3455 (9) | 3.3455 (9) | 3.3455 (9) |
La2—Ti23iii | 3.3848 (16) | 3.3848 (16) | 3.3848 (16) |
La2—Fe23iii | 3.3848 (16) | 3.3848 (16) | 3.3848 (16) |
La2—O1i | 2.54 (7) | 2.54 (7) | 2.54 (7) |
La2—O2 | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O2xii | 2.49 (2) | 2.49 (2) | 2.49 (2) |
La2—O2v | 2.44 (2) | 2.44 (2) | 2.44 (2) |
La2—O2xi | 2.53 (2) | 2.53 (2) | 2.53 (2) |
La2—O3iv | 2.40 (2) | 2.40 (2) | 2.40 (2) |
La2—O3v | 2.46 (2) | 2.46 (2) | 2.46 (2) |
La2—O21vi | 3.210 (17) | 3.210 (17) | 3.210 (17) |
La2—O31vi | 3.230 (17) | 3.230 (17) | 3.230 (17) |
Ti11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Ti11—O2 | 1.937 (18) | 1.937 (18) | 1.937 (18) |
Ti11—O2xiii | 2.016 (18) | 2.016 (18) | 2.016 (18) |
Ti11—La11vi | 3.383 (3) | 3.383 (3) | 3.383 (3) |
Ti11—La11vii | 3.408 (3) | 3.408 (3) | 3.408 (3) |
Ti11—La11ix | 3.3482 (19) | 3.3482 (19) | 3.3482 (19) |
Ti11—O11vii | 1.89 (3) | 1.89 (3) | 1.89 (3) |
Ti11—O21vii | 1.940 (3) | 1.940 (3) | 1.940 (3) |
Ti11—O21viii | 2.122 (3) | 2.122 (3) | 2.122 (3) |
Fe11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Fe11—O2 | 1.937 (18) | 1.937 (18) | 1.937 (18) |
Fe11—O2xiii | 2.016 (18) | 2.016 (18) | 2.016 (18) |
Fe11—La11vi | 3.383 (3) | 3.383 (3) | 3.383 (3) |
Fe11—La11vii | 3.408 (3) | 3.408 (3) | 3.408 (3) |
Fe11—La11ix | 3.3482 (19) | 3.3482 (19) | 3.3482 (19) |
Fe11—O11vii | 1.89 (3) | 1.89 (3) | 1.89 (3) |
Fe11—O21vii | 1.940 (3) | 1.940 (3) | 1.940 (3) |
Fe11—O21viii | 2.122 (3) | 2.122 (3) | 2.122 (3) |
Ti13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Ti13—O2 | 1.81 (2) | 1.81 (2) | 1.81 (2) |
Ti13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti13—La11viii | 3.4485 (13) | 3.4485 (13) | 3.4485 (13) |
Ti13—O11vii | 1.94 (8) | 1.94 (8) | 1.94 (8) |
Ti13—O21vii | 2.272 (17) | 2.272 (17) | 2.272 (17) |
Ti13—O21viii | 1.718 (17) | 1.718 (17) | 1.718 (17) |
Fe13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Fe13—O2 | 1.81 (2) | 1.81 (2) | 1.81 (2) |
Fe13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe13—La11viii | 3.4485 (13) | 3.4485 (13) | 3.4485 (13) |
Fe13—O11vii | 1.94 (8) | 1.94 (8) | 1.94 (8) |
Fe13—O21vii | 2.272 (17) | 2.272 (17) | 2.272 (17) |
Fe13—O21viii | 1.718 (17) | 1.718 (17) | 1.718 (17) |
Ti21—O1xiv | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Ti21—O3 | 1.934 (18) | 1.934 (18) | 1.934 (18) |
Ti21—O3xv | 2.029 (19) | 2.029 (19) | 2.029 (19) |
Ti21—La11vi | 3.390 (3) | 3.390 (3) | 3.390 (3) |
Ti21—La11vii | 3.418 (3) | 3.418 (3) | 3.418 (3) |
Ti21—La11xvi | 3.4897 (18) | 3.4897 (18) | 3.4897 (18) |
Ti21—La11xvii | 3.3351 (19) | 3.3351 (19) | 3.3351 (19) |
Ti21—O11vii | 2.10 (3) | 2.10 (3) | 2.10 (3) |
Ti21—O31xviii | 1.977 (3) | 1.977 (3) | 1.977 (3) |
Ti21—O31viii | 2.089 (3) | 2.089 (3) | 2.089 (3) |
Fe21—O1xiv | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Fe21—O3 | 1.934 (18) | 1.934 (18) | 1.934 (18) |
Fe21—O3xv | 2.029 (19) | 2.029 (19) | 2.029 (19) |
Fe21—La11vi | 3.390 (3) | 3.390 (3) | 3.390 (3) |
Fe21—La11vii | 3.418 (3) | 3.418 (3) | 3.418 (3) |
Fe21—La11xvi | 3.4897 (18) | 3.4897 (18) | 3.4897 (18) |
Fe21—La11xvii | 3.3351 (19) | 3.3351 (19) | 3.3351 (19) |
Fe21—O11vii | 2.10 (3) | 2.10 (3) | 2.10 (3) |
Fe21—O31xviii | 1.977 (3) | 1.977 (3) | 1.977 (3) |
Fe21—O31viii | 2.089 (3) | 2.089 (3) | 2.089 (3) |
Ti23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Ti23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Ti23—O3xv | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Ti23—La11xvi | 3.4916 (13) | 3.4916 (13) | 3.4916 (13) |
Ti23—La31vi | 3.4985 (17) | 3.4985 (17) | 3.4985 (17) |
Ti23—La31vii | 3.4695 (17) | 3.4695 (17) | 3.4695 (17) |
Ti23—O11vii | 2.05 (8) | 2.05 (8) | 2.05 (8) |
Ti23—O31xviii | 2.306 (17) | 2.306 (17) | 2.306 (17) |
Ti23—O31viii | 1.853 (18) | 1.853 (18) | 1.853 (18) |
Fe23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Fe23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Fe23—O3xv | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Fe23—La11xvi | 3.4916 (13) | 3.4916 (13) | 3.4916 (13) |
Fe23—La31vi | 3.4985 (17) | 3.4985 (17) | 3.4985 (17) |
Fe23—La31vii | 3.4695 (17) | 3.4695 (17) | 3.4695 (17) |
Fe23—O11vii | 2.05 (8) | 2.05 (8) | 2.05 (8) |
Fe23—O31xviii | 2.306 (17) | 2.306 (17) | 2.306 (17) |
Fe23—O31viii | 1.853 (18) | 1.853 (18) | 1.853 (18) |
O1—O2 | 2.83 (6) | 2.74 (8) | 2.95 (8) |
O1—O2xiii | 2.78 (6) | 2.77 (8) | 2.80 (3) |
O1—O3iv | 2.81 (6) | 2.72 (8) | 2.91 (8) |
O1—O3xiii | 2.79 (6) | 2.74 (8) | 2.82 (3) |
O1—La11viii | 2.79 (5) | 2.61 (7) | 2.96 (2) |
O1—La11ix | 2.58 (5) | 2.46 (7) | 2.70 (2) |
O1—Ti121vii | 2.06 (8) | 2.06 (8) | 2.06 (8) |
O1—Fe121vii | 2.06 (8) | 2.06 (8) | 2.06 (8) |
O1—Ti221vii | 1.98 (8) | 1.98 (8) | 1.98 (8) |
O1—Fe221vii | 1.98 (8) | 1.98 (8) | 1.98 (8) |
O1—O11xix | 3.54 (8) | 2.72 (10) | 3.96 (10) |
O1—O11xx | 3.37 (7) | 3.18 (7) | 3.57 (7) |
O1—O21vii | 2.81 (6) | 2.63 (8) | 3.08 (8) |
O1—O21viii | 2.79 (6) | 2.40 (8) | 3.04 (8) |
O1—O31vii | 2.80 (6) | 2.68 (8) | 3.00 (8) |
O1—O31x | 2.78 (6) | 2.45 (8) | 2.97 (8) |
O2—O2xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2v | 2.82 (3) | 2.73 (3) | 2.88 (2) |
O2—O2xiii | 2.82 (3) | 2.73 (3) | 2.88 (2) |
O2—O3iv | 3.55 (3) | 3.40 (2) | 3.69 (3) |
O2—O3xii | 2.94 (3) | 2.94 (3) | 2.94 (3) |
O2—O3xxii | 2.76 (3) | 2.76 (3) | 2.76 (3) |
O2—La11vi | 2.763 (18) | 2.741 (18) | 2.785 (18) |
O2—La11ix | 2.744 (18) | 2.714 (18) | 2.773 (18) |
O2—La31vi | 2.51 (2) | 2.51 (2) | 2.51 (2) |
O2—La31ix | 2.44 (2) | 2.44 (2) | 2.44 (2) |
O2—Ti121vii | 2.012 (18) | 2.012 (18) | 2.012 (18) |
O2—Ti121ix | 2.168 (19) | 2.168 (19) | 2.168 (19) |
O2—Fe121vii | 2.012 (18) | 2.012 (18) | 2.012 (18) |
O2—Fe121ix | 2.168 (19) | 2.168 (19) | 2.168 (19) |
O2—O11vii | 2.81 (6) | 2.69 (3) | 2.92 (8) |
O2—O11ix | 2.76 (6) | 2.41 (8) | 3.43 (8) |
O2—O21vi | 3.35 (2) | 3.252 (19) | 3.53 (2) |
O2—O21viii | 2.78 (2) | 2.61 (3) | 2.951 (19) |
O2—O21ix | 2.78 (2) | 2.593 (18) | 3.00 (3) |
O3—O3xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O3—O3xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O3—O3xxiii | 2.84 (3) | 2.73 (3) | 2.92 (3) |
O3—O3xv | 2.84 (3) | 2.73 (3) | 2.92 (3) |
O3—La11vi | 2.754 (18) | 2.720 (17) | 2.787 (19) |
O3—La11xvii | 2.751 (18) | 2.711 (19) | 2.790 (17) |
O3—La31xxiv | 2.52 (2) | 2.52 (2) | 2.52 (2) |
O3—La31vi | 2.45 (2) | 2.45 (2) | 2.45 (2) |
O3—La31xvii | 2.47 (2) | 2.47 (2) | 2.47 (2) |
O3—La31xxv | 3.06 (2) | 3.06 (2) | 3.06 (2) |
O3—Ti221xviii | 2.023 (19) | 2.023 (19) | 2.023 (19) |
O3—Ti221ix | 2.186 (18) | 2.186 (18) | 2.186 (18) |
O3—Fe221xviii | 2.023 (19) | 2.023 (19) | 2.023 (19) |
O3—Fe221ix | 2.186 (18) | 2.186 (18) | 2.186 (18) |
O3—O11vii | 2.85 (6) | 2.79 (8) | 2.93 (8) |
O3—O11xvii | 2.81 (6) | 2.54 (8) | 3.34 (8) |
O3—O31xxvi | 3.25 (2) | 3.15 (3) | 3.39 (3) |
O3—O31viii | 2.79 (2) | 2.67 (3) | 2.940 (18) |
O3—O31ix | 2.78 (2) | 2.623 (19) | 2.88 (2) |
La11—Ti121 | 3.415 (3) | 3.415 (3) | 3.415 (3) |
La11—Ti121xxvii | 3.361 (3) | 3.361 (3) | 3.361 (3) |
La11—Ti121xxviii | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La11—Fe121 | 3.415 (3) | 3.415 (3) | 3.415 (3) |
La11—Fe121xxvii | 3.361 (3) | 3.361 (3) | 3.361 (3) |
La11—Fe121xxviii | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La11—Ti221xiv | 3.440 (3) | 3.440 (3) | 3.440 (3) |
La11—Ti221xxix | 3.403 (3) | 3.403 (3) | 3.403 (3) |
La11—Ti221xxviii | 3.396 (3) | 3.396 (3) | 3.396 (3) |
La11—Fe221xiv | 3.440 (3) | 3.440 (3) | 3.440 (3) |
La11—Fe221xxix | 3.403 (3) | 3.403 (3) | 3.403 (3) |
La11—Fe221xxviii | 3.396 (3) | 3.396 (3) | 3.396 (3) |
La11—O11 | 3.26 (5) | 2.89 (2) | 3.63 (7) |
La11—O11xxvii | 2.36 (5) | 2.03 (7) | 2.69 (2) |
La11—O21 | 2.388 (10) | 2.367 (2) | 2.409 (17) |
La11—O21xxx | 3.144 (10) | 2.978 (17) | 3.311 (2) |
La11—O31xiv | 2.344 (10) | 2.321 (17) | 2.368 (2) |
La11—O31xxx | 3.178 (10) | 3.052 (17) | 3.303 (2) |
La31—O11 | 2.59 (7) | 2.59 (7) | 2.59 (7) |
La31—O11xxvii | 3.17 (7) | 3.17 (7) | 3.17 (7) |
La31—O21 | 3.067 (17) | 3.067 (17) | 3.067 (17) |
La31—O31xiv | 2.968 (17) | 2.968 (17) | 2.968 (17) |
Ti121—O11 | 2.20 (8) | 2.20 (8) | 2.20 (8) |
Ti121—O21 | 2.134 (17) | 2.134 (17) | 2.134 (17) |
Ti121—O21xxxi | 1.756 (17) | 1.756 (17) | 1.756 (17) |
Fe121—O11 | 2.20 (8) | 2.20 (8) | 2.20 (8) |
Fe121—O21 | 2.134 (17) | 2.134 (17) | 2.134 (17) |
Fe121—O21xxxi | 1.756 (17) | 1.756 (17) | 1.756 (17) |
Ti221—O11iv | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Ti221—O31 | 2.071 (18) | 2.071 (18) | 2.071 (18) |
Ti221—O31xxxii | 1.750 (18) | 1.750 (18) | 1.750 (18) |
Fe221—O11iv | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Fe221—O31 | 2.071 (18) | 2.071 (18) | 2.071 (18) |
Fe221—O31xxxii | 1.750 (18) | 1.750 (18) | 1.750 (18) |
O11—O21 | 2.92 (6) | 2.75 (2) | 3.16 (8) |
O11—O21xxxi | 2.79 (6) | 2.28 (8) | 3.17 (2) |
O11—O31xxxiii | 4.17 (6) | 3.47 (8) | 4.60 (8) |
O11—O31xiv | 2.95 (6) | 2.89 (8) | 3.06 (8) |
O11—O31xxxi | 2.85 (6) | 2.20 (8) | 3.27 (2) |
O21—O21xxxi | 2.834 (17) | 2.77 (2) | 2.912 (3) |
O21—O21xxx | 2.834 (17) | 2.77 (2) | 2.912 (3) |
O21—O31xiv | 3.552 (17) | 3.26 (2) | 3.91 (2) |
O31—O31xxxii | 2.845 (18) | 2.78 (2) | 2.900 (3) |
O31—O31xxxiv | 2.845 (18) | 2.78 (2) | 2.900 (3) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1, −x2−1/2, x3−1/2, −x4+1/2; (iii) x1−1, x2, x3−1, x4; (iv) x1−1, x2, x3, x4; (v) −x1, −x2+1/2, x3−1/2, −x4+1/2; (vi) x1+3/4, x2+1/2, x3, x4+1/4; (vii) x1+3/4, x2+1/2, x3+1, x4+1/4; (viii) −x1+1/4, −x2−1, x3+1/2, −x4+1/4; (ix) −x1+1/4, −x2, x3+1/2, −x4+1/4; (x) −x1−3/4, −x2−1, x3+1/2, −x4+1/4; (xi) x1+3/4, x2+1, −x3−1/2, x4+1/4; (xii) −x1−1, −x2, −x3, −x4+1/2; (xiii) −x1, −x2+1/2, x3+1/2, −x4+1/2; (xiv) x1+1, x2, x3, x4; (xv) −x1+1, −x2+1/2, x3+1/2, −x4+1/2; (xvi) −x1+5/4, −x2−1, x3+1/2, −x4+1/4; (xvii) −x1+5/4, −x2, x3+1/2, −x4+1/4; (xviii) x1+7/4, x2+1/2, x3+1, x4+1/4; (xix) −x1+1/4, −x2−1, x3+3/2, −x4+1/4; (xx) −x1+1/4, −x2, x3+3/2, −x4+1/4; (xxi) −x1+3/4, −x2−1/2, −x3, −x4+3/4; (xxii) −x1−1/4, −x2−1/2, −x3, −x4+3/4; (xxiii) −x1+1, −x2+1/2, x3−1/2, −x4+1/2; (xxiv) −x1, −x2−1, −x3, −x4+1/2; (xxv) x1, x2+3/2, −x3+1/2, x4; (xxvi) x1+7/4, x2+1/2, x3, x4+1/4; (xxvii) x1, x2, x3+1, x4; (xxviii) −x1−1, −x2+1/2, x3+1/2, −x4+1/2; (xxix) x1+1, x2, x3+1, x4; (xxx) −x1−1, −x2−1/2, x3+1/2, −x4+1/2; (xxxi) −x1−1, −x2−1/2, x3−1/2, −x4+1/2; (xxxii) −x1−2, −x2−1/2, x3−1/2, −x4+1/2; (xxxiii) x1+1, x2, x3−1, x4; (xxxiv) −x1−2, −x2−1/2, x3+1/2, −x4+1/2. |
Fe0.571La3.429O11.429Ti2.858 | Z = 1 |
Mr = 827.9 | F(000) = 367 |
Monoclinic, X21/b(αβ0)00† | Dx = 5.995 Mg m−3 |
q = 0.071429b* | Mo Kα radiation, λ = 0.71069 Å |
a = 7.8302 (19) Å | Cell parameters from 0 reflections |
b = 5.2737 (16) Å | µ = 18.91 mm−1 |
c = 5.5518 (18) Å | T = 250 K |
β = 90° | Thick plate, metallic gray |
V = 229.26 (12) Å3 | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12311 independent reflections |
Radiation source: rotating anode X-ray tube | 11385 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.047 |
Rotating, ϕ scans | θmax = 39.3°, θmin = 2.2° |
Absorption correction: numerical SADABS (version2008/1) | h = −13→13 |
Tmin = 0.343, Tmax = 0.748 | k = −9→9 |
56192 measured reflections | l = −8→8 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.063 | 8 constraints |
wR(F2) = 0.083 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.22 | (Δ/σ)max = 0.003 |
12311 reflections | Δρmax = 18.95 e Å−3 |
161 parameters | Δρmin = −4.56 e Å−3 |
Fe0.571La3.429O11.429Ti2.858 | β = 90° |
Mr = 827.9 | V = 229.26 (12) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.071429b* | Mo Kα radiation |
a = 7.8302 (19) Å | µ = 18.91 mm−1 |
b = 5.2737 (16) Å | T = 250 K |
c = 5.5518 (18) Å | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12311 independent reflections |
Absorption correction: numerical SADABS (version2008/1) | 11385 reflections with I > 3σ(I) |
Tmin = 0.343, Tmax = 0.748 | Rint = 0.047 |
56192 measured reflections |
R[F2 > 2σ(F2)] = 0.063 | 161 parameters |
wR(F2) = 0.083 | 0 restraints |
S = 3.22 | Δρmax = 18.95 e Å−3 |
12311 reflections | Δρmin = −4.56 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00026 (2) | −0.01780 (4) | 0.00263 (4) | 0.00683 (6) | 0.1429 |
La2 | −0.00144 (10) | 0.29660 (8) | −0.08968 (13) | 0.00742 (9) | 0.0357 |
La3 | −0.00272 (10) | −0.23236 (10) | 0.04847 (14) | 0.01283 (12) | 0.0357 |
Ti11 | 0.25 | 0 | 0.5 | 0.00481 (19) | 0.023 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.00481 (19) | 0.049 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.00481 (19) | 0.0270 (10) |
Fe12 | 0.25 | 0 | 0.5 | 0.00481 (19) | 0.0087 (10) |
Ti13 | 0.25 | 0 | 0.5 | 0.00481 (19) | 0.0344 (9) |
Fe13 | 0.25 | 0 | 0.5 | 0.00481 (19) | 0.0013 (9) |
Ti21 | 0.75 | 0 | 0.5 | 0.00458 (19) | 0.023 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.00458 (19) | 0.049 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.00458 (19) | 0.0268 (10) |
Fe22 | 0.75 | 0 | 0.5 | 0.00458 (19) | 0.0089 (10) |
Ti23 | 0.75 | 0 | 0.5 | 0.00458 (19) | 0.0333 (9) |
Fe23 | 0.75 | 0 | 0.5 | 0.00458 (19) | 0.0024 (9) |
O1 | −0.0003 (3) | 0.0068 (4) | 0.5569 (5) | 0.0093 (5) | 0.2143 |
O2 | 0.2251 (3) | 0.2143 (5) | 0.2101 (4) | 0.0085 (5) | 0.25 |
O3 | 0.7762 (3) | 0.2078 (4) | 0.2057 (4) | 0.0081 (5) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00348 (10) | 0.01109 (8) | 0.00590 (13) | 0.00025 (9) | −0.00016 (12) | −0.00136 (6) |
La2 | 0.00265 (13) | 0.01445 (15) | 0.00517 (19) | −0.00051 (18) | −0.00054 (16) | −0.00186 (13) |
La3 | 0.00273 (15) | 0.0237 (2) | 0.0121 (3) | 0.0004 (2) | −0.00048 (19) | −0.00631 (16) |
Ti11 | 0.0037 (3) | 0.0081 (2) | 0.0026 (4) | −0.0026 (5) | −0.0001 (4) | −0.00023 (19) |
Fe11 | 0.0037 (3) | 0.0081 (2) | 0.0026 (4) | −0.0026 (5) | −0.0001 (4) | −0.00023 (19) |
Ti12 | 0.0037 (3) | 0.0081 (2) | 0.0026 (4) | −0.0026 (5) | −0.0001 (4) | −0.00023 (19) |
Fe12 | 0.0037 (3) | 0.0081 (2) | 0.0026 (4) | −0.0026 (5) | −0.0001 (4) | −0.00023 (19) |
Ti13 | 0.0037 (3) | 0.0081 (2) | 0.0026 (4) | −0.0026 (5) | −0.0001 (4) | −0.00023 (19) |
Fe13 | 0.0037 (3) | 0.0081 (2) | 0.0026 (4) | −0.0026 (5) | −0.0001 (4) | −0.00023 (19) |
Ti21 | 0.0036 (3) | 0.0077 (2) | 0.0025 (4) | −0.0026 (5) | 0.0000 (4) | 0.00059 (19) |
Fe21 | 0.0036 (3) | 0.0077 (2) | 0.0025 (4) | −0.0026 (5) | 0.0000 (4) | 0.00059 (19) |
Ti22 | 0.0036 (3) | 0.0077 (2) | 0.0025 (4) | −0.0026 (5) | 0.0000 (4) | 0.00059 (19) |
Fe22 | 0.0036 (3) | 0.0077 (2) | 0.0025 (4) | −0.0026 (5) | 0.0000 (4) | 0.00059 (19) |
Ti23 | 0.0036 (3) | 0.0077 (2) | 0.0025 (4) | −0.0026 (5) | 0.0000 (4) | 0.00059 (19) |
Fe23 | 0.0036 (3) | 0.0077 (2) | 0.0025 (4) | −0.0026 (5) | 0.0000 (4) | 0.00059 (19) |
O1 | 0.0004 (8) | 0.0169 (8) | 0.0105 (11) | 0.0013 (8) | −0.0006 (6) | 0.0003 (7) |
O2 | 0.0083 (10) | 0.0145 (8) | 0.0028 (9) | −0.0005 (7) | 0.0000 (7) | 0.0026 (7) |
O3 | 0.0074 (10) | 0.0138 (8) | 0.0031 (9) | 0.0008 (7) | 0.0010 (6) | 0.0026 (6) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.438 (2) | 3.438 (2) | 3.438 (2) |
La1—Ti11 | 3.365 (2) | 3.365 (2) | 3.365 (2) |
La1—Ti11ii | 3.3327 (19) | 3.3327 (19) | 3.3327 (19) |
La1—Fe11i | 3.438 (2) | 3.438 (2) | 3.438 (2) |
La1—Fe11 | 3.365 (2) | 3.365 (2) | 3.365 (2) |
La1—Fe11ii | 3.3327 (19) | 3.3327 (19) | 3.3327 (19) |
La1—Ti13ii | 3.3220 (14) | 3.3220 (14) | 3.3220 (14) |
La1—Fe13ii | 3.3220 (14) | 3.3220 (14) | 3.3220 (14) |
La1—Ti21iii | 3.427 (2) | 3.427 (2) | 3.427 (2) |
La1—Ti21iv | 3.354 (2) | 3.354 (2) | 3.354 (2) |
La1—Ti21ii | 3.3436 (19) | 3.3436 (19) | 3.3436 (19) |
La1—Fe21iii | 3.427 (2) | 3.427 (2) | 3.427 (2) |
La1—Fe21iv | 3.354 (2) | 3.354 (2) | 3.354 (2) |
La1—Fe21ii | 3.3436 (19) | 3.3436 (19) | 3.3436 (19) |
La1—Ti23ii | 3.3333 (13) | 3.3333 (13) | 3.3333 (13) |
La1—Fe23ii | 3.3333 (13) | 3.3333 (13) | 3.3333 (13) |
La1—O1i | 2.45 (5) | 2.43 (2) | 2.47 (7) |
La1—O1 | 3.13 (5) | 3.13 (7) | 3.13 (2) |
La1—O2 | 2.475 (18) | 2.419 (18) | 2.531 (18) |
La1—O2v | 3.193 (18) | 3.142 (18) | 3.245 (18) |
La1—O3iv | 2.457 (17) | 2.416 (17) | 2.498 (18) |
La1—O3v | 3.205 (17) | 3.168 (18) | 3.242 (17) |
La1—Ti121vi | 3.461 (3) | 3.461 (3) | 3.461 (3) |
La1—Ti121vii | 3.363 (3) | 3.363 (3) | 3.363 (3) |
La1—Fe121vi | 3.461 (3) | 3.461 (3) | 3.461 (3) |
La1—Fe121vii | 3.363 (3) | 3.363 (3) | 3.363 (3) |
La1—Ti221vi | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La1—Ti221vii | 3.332 (3) | 3.332 (3) | 3.332 (3) |
La1—Fe221vi | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La1—Fe221vii | 3.332 (3) | 3.332 (3) | 3.332 (3) |
La1—O11viii | 2.98 (5) | 2.83 (7) | 3.14 (2) |
La1—O11ix | 3.03 (5) | 2.50 (2) | 3.56 (7) |
La1—O21vi | 2.732 (10) | 2.654 (2) | 2.810 (17) |
La1—O21viii | 2.903 (10) | 2.887 (2) | 2.919 (17) |
La1—O31vi | 2.668 (9) | 2.603 (2) | 2.732 (17) |
La1—O31x | 2.898 (9) | 2.860 (17) | 2.935 (2) |
La2—Ti13i | 3.3913 (16) | 3.3913 (16) | 3.3913 (16) |
La2—Ti13xi | 3.3507 (9) | 3.3507 (9) | 3.3507 (9) |
La2—Fe13i | 3.3913 (16) | 3.3913 (16) | 3.3913 (16) |
La2—Fe13xi | 3.3507 (9) | 3.3507 (9) | 3.3507 (9) |
La2—Ti23iii | 3.3868 (16) | 3.3868 (16) | 3.3868 (16) |
La2—Fe23iii | 3.3868 (16) | 3.3868 (16) | 3.3868 (16) |
La2—O1i | 2.55 (7) | 2.55 (7) | 2.55 (7) |
La2—O2 | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O2xii | 2.48 (2) | 2.48 (2) | 2.48 (2) |
La2—O2v | 2.43 (2) | 2.43 (2) | 2.43 (2) |
La2—O2xi | 2.54 (2) | 2.54 (2) | 2.54 (2) |
La2—O3iv | 2.397 (19) | 2.397 (19) | 2.397 (19) |
La2—O3v | 2.458 (19) | 2.458 (19) | 2.458 (19) |
La2—O11viii | 3.39 (7) | 3.39 (7) | 3.39 (7) |
La2—O21vi | 3.218 (17) | 3.218 (17) | 3.218 (17) |
La2—O31vi | 3.239 (17) | 3.239 (17) | 3.239 (17) |
Ti11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Ti11—O2 | 1.934 (18) | 1.934 (18) | 1.934 (18) |
Ti11—O2xiii | 2.010 (18) | 2.010 (18) | 2.010 (18) |
Ti11—La11vi | 3.385 (2) | 3.385 (2) | 3.385 (2) |
Ti11—La11vii | 3.410 (2) | 3.410 (2) | 3.410 (2) |
Ti11—La11ix | 3.3510 (19) | 3.3510 (19) | 3.3510 (19) |
Ti11—O11vii | 1.91 (3) | 1.91 (3) | 1.91 (3) |
Ti11—O21vii | 1.938 (3) | 1.938 (3) | 1.938 (3) |
Ti11—O21viii | 2.121 (3) | 2.121 (3) | 2.121 (3) |
Fe11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Fe11—O2 | 1.934 (18) | 1.934 (18) | 1.934 (18) |
Fe11—O2xiii | 2.010 (18) | 2.010 (18) | 2.010 (18) |
Fe11—La11vi | 3.385 (2) | 3.385 (2) | 3.385 (2) |
Fe11—La11vii | 3.410 (2) | 3.410 (2) | 3.410 (2) |
Fe11—La11ix | 3.3510 (19) | 3.3510 (19) | 3.3510 (19) |
Fe11—O11vii | 1.91 (3) | 1.91 (3) | 1.91 (3) |
Fe11—O21vii | 1.938 (3) | 1.938 (3) | 1.938 (3) |
Fe11—O21viii | 2.121 (3) | 2.121 (3) | 2.121 (3) |
Ti13—O1 | 1.99 (8) | 1.99 (8) | 1.99 (8) |
Ti13—O2 | 1.81 (2) | 1.81 (2) | 1.81 (2) |
Ti13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti13—La11viii | 3.4475 (13) | 3.4475 (13) | 3.4475 (13) |
Ti13—O11vii | 1.94 (8) | 1.94 (8) | 1.94 (8) |
Ti13—O21vii | 2.290 (17) | 2.290 (17) | 2.290 (17) |
Ti13—O21viii | 1.738 (17) | 1.738 (17) | 1.738 (17) |
Fe13—O1 | 1.99 (8) | 1.99 (8) | 1.99 (8) |
Fe13—O2 | 1.81 (2) | 1.81 (2) | 1.81 (2) |
Fe13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe13—La11viii | 3.4475 (13) | 3.4475 (13) | 3.4475 (13) |
Fe13—O11vii | 1.94 (8) | 1.94 (8) | 1.94 (8) |
Fe13—O21vii | 2.290 (17) | 2.290 (17) | 2.290 (17) |
Fe13—O21viii | 1.738 (17) | 1.738 (17) | 1.738 (17) |
Ti21—O1xiv | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Ti21—O3 | 1.940 (17) | 1.940 (17) | 1.940 (17) |
Ti21—O3xv | 2.027 (18) | 2.027 (18) | 2.027 (18) |
Ti21—La11vi | 3.391 (2) | 3.391 (2) | 3.391 (2) |
Ti21—La11vii | 3.416 (2) | 3.416 (2) | 3.416 (2) |
Ti21—La11xvi | 3.4913 (18) | 3.4913 (18) | 3.4913 (18) |
Ti21—La11xvii | 3.3399 (19) | 3.3399 (19) | 3.3399 (19) |
Ti21—O11vii | 2.12 (3) | 2.12 (3) | 2.12 (3) |
Ti21—O31xviii | 1.977 (3) | 1.977 (3) | 1.977 (3) |
Ti21—O31viii | 2.092 (3) | 2.092 (3) | 2.092 (3) |
Fe21—O1xiv | 1.98 (2) | 1.98 (2) | 1.98 (2) |
Fe21—O3 | 1.940 (17) | 1.940 (17) | 1.940 (17) |
Fe21—O3xv | 2.027 (18) | 2.027 (18) | 2.027 (18) |
Fe21—La11vi | 3.391 (2) | 3.391 (2) | 3.391 (2) |
Fe21—La11vii | 3.416 (2) | 3.416 (2) | 3.416 (2) |
Fe21—La11xvi | 3.4913 (18) | 3.4913 (18) | 3.4913 (18) |
Fe21—La11xvii | 3.3399 (19) | 3.3399 (19) | 3.3399 (19) |
Fe21—O11vii | 2.12 (3) | 2.12 (3) | 2.12 (3) |
Fe21—O31xviii | 1.977 (3) | 1.977 (3) | 1.977 (3) |
Fe21—O31viii | 2.092 (3) | 2.092 (3) | 2.092 (3) |
Ti23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Ti23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Ti23—O3xv | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Ti23—La11xvi | 3.4913 (13) | 3.4913 (13) | 3.4913 (13) |
Ti23—La31vii | 3.4647 (16) | 3.4647 (16) | 3.4647 (16) |
Ti23—O11vii | 2.05 (8) | 2.05 (8) | 2.05 (8) |
Ti23—O31xviii | 2.299 (17) | 2.299 (17) | 2.299 (17) |
Ti23—O31viii | 1.844 (17) | 1.844 (17) | 1.844 (17) |
Fe23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Fe23—O3 | 1.76 (2) | 1.76 (2) | 1.76 (2) |
Fe23—O3xv | 1.88 (2) | 1.88 (2) | 1.88 (2) |
Fe23—La11xvi | 3.4913 (13) | 3.4913 (13) | 3.4913 (13) |
Fe23—La31vii | 3.4647 (16) | 3.4647 (16) | 3.4647 (16) |
Fe23—O11vii | 2.05 (8) | 2.05 (8) | 2.05 (8) |
Fe23—O31xviii | 2.299 (17) | 2.299 (17) | 2.299 (17) |
Fe23—O31viii | 1.844 (17) | 1.844 (17) | 1.844 (17) |
O1—O2 | 2.83 (6) | 2.74 (8) | 2.94 (8) |
O1—O2xiii | 2.78 (6) | 2.77 (8) | 2.80 (3) |
O1—O3iv | 2.81 (6) | 2.71 (8) | 2.91 (8) |
O1—O3xiii | 2.79 (6) | 2.74 (8) | 2.82 (3) |
O1—La11viii | 2.78 (4) | 2.60 (7) | 2.97 (2) |
O1—La11ix | 2.58 (4) | 2.47 (7) | 2.70 (2) |
O1—Ti121vii | 2.06 (8) | 2.06 (8) | 2.06 (8) |
O1—Fe121vii | 2.06 (8) | 2.06 (8) | 2.06 (8) |
O1—Ti221vii | 1.98 (8) | 1.98 (8) | 1.98 (8) |
O1—Fe221vii | 1.98 (8) | 1.98 (8) | 1.98 (8) |
O1—O11xix | 3.54 (8) | 2.66 (10) | 4.02 (10) |
O1—O11xx | 3.41 (7) | 3.09 (7) | 3.72 (7) |
O1—O21vii | 2.81 (6) | 2.64 (8) | 3.08 (8) |
O1—O21viii | 2.79 (6) | 2.41 (8) | 3.02 (8) |
O1—O31vii | 2.80 (6) | 2.69 (8) | 3.01 (8) |
O1—O31x | 2.78 (6) | 2.45 (8) | 2.96 (8) |
O2—O2xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2v | 2.82 (3) | 2.72 (3) | 2.88 (2) |
O2—O2xiii | 2.82 (3) | 2.72 (3) | 2.88 (2) |
O2—O3iv | 3.55 (3) | 3.41 (2) | 3.70 (3) |
O2—O3xii | 2.94 (3) | 2.94 (3) | 2.94 (3) |
O2—O3xxii | 2.76 (3) | 2.76 (3) | 2.76 (3) |
O2—La11vi | 2.765 (18) | 2.742 (18) | 2.788 (18) |
O2—La11ix | 2.745 (18) | 2.713 (18) | 2.778 (18) |
O2—La31vi | 2.51 (2) | 2.51 (2) | 2.51 (2) |
O2—La31ix | 2.45 (2) | 2.45 (2) | 2.45 (2) |
O2—Ti121vii | 2.020 (18) | 2.020 (18) | 2.020 (18) |
O2—Ti121ix | 2.172 (18) | 2.172 (18) | 2.172 (18) |
O2—Fe121vii | 2.020 (18) | 2.020 (18) | 2.020 (18) |
O2—Fe121ix | 2.172 (18) | 2.172 (18) | 2.172 (18) |
O2—O11vii | 2.80 (6) | 2.63 (3) | 3.03 (8) |
O2—O11ix | 2.77 (6) | 2.38 (8) | 3.49 (8) |
O2—O21vi | 3.35 (2) | 3.261 (18) | 3.52 (2) |
O2—O21viii | 2.78 (2) | 2.63 (3) | 2.943 (19) |
O2—O21ix | 2.78 (2) | 2.590 (18) | 2.98 (3) |
O3—O3xii | 2.86 (3) | 2.86 (3) | 2.86 (3) |
O3—O3xxi | 2.86 (3) | 2.86 (3) | 2.86 (3) |
O3—O3xxiii | 2.84 (3) | 2.73 (3) | 2.92 (3) |
O3—O3xv | 2.84 (3) | 2.73 (3) | 2.92 (3) |
O3—La11vi | 2.753 (17) | 2.719 (17) | 2.788 (18) |
O3—La11xvii | 2.755 (17) | 2.715 (18) | 2.795 (17) |
O3—La31xxiv | 2.53 (2) | 2.53 (2) | 2.53 (2) |
O3—La31vi | 2.462 (19) | 2.462 (19) | 2.462 (19) |
O3—La31xvii | 2.472 (19) | 2.472 (19) | 2.472 (19) |
O3—La31xxv | 3.06 (2) | 3.06 (2) | 3.06 (2) |
O3—Ti221xviii | 2.026 (18) | 2.026 (18) | 2.026 (18) |
O3—Ti221ix | 2.183 (17) | 2.183 (17) | 2.183 (17) |
O3—Fe221xviii | 2.026 (18) | 2.026 (18) | 2.026 (18) |
O3—Fe221ix | 2.183 (17) | 2.183 (17) | 2.183 (17) |
O3—O11xxvi | 3.40 (7) | 3.40 (7) | 3.40 (7) |
O3—O11vii | 2.85 (6) | 2.78 (3) | 2.88 (8) |
O3—O11xvii | 2.82 (6) | 2.51 (8) | 3.39 (8) |
O3—O31xxvii | 3.25 (2) | 3.16 (3) | 3.39 (2) |
O3—O31viii | 2.79 (2) | 2.66 (3) | 2.950 (17) |
O3—O31ix | 2.78 (2) | 2.620 (19) | 2.89 (2) |
La11—Ti121 | 3.415 (3) | 3.415 (3) | 3.415 (3) |
La11—Ti121xxviii | 3.363 (3) | 3.363 (3) | 3.363 (3) |
La11—Ti121xxix | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La11—Fe121 | 3.415 (3) | 3.415 (3) | 3.415 (3) |
La11—Fe121xxviii | 3.363 (3) | 3.363 (3) | 3.363 (3) |
La11—Fe121xxix | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La11—Ti221xiv | 3.441 (3) | 3.441 (3) | 3.441 (3) |
La11—Ti221xxx | 3.403 (3) | 3.403 (3) | 3.403 (3) |
La11—Ti221xxix | 3.400 (2) | 3.400 (2) | 3.400 (2) |
La11—Fe221xiv | 3.441 (3) | 3.441 (3) | 3.441 (3) |
La11—Fe221xxx | 3.403 (3) | 3.403 (3) | 3.403 (3) |
La11—Fe221xxix | 3.400 (2) | 3.400 (2) | 3.400 (2) |
La11—O11 | 3.28 (5) | 2.97 (2) | 3.59 (7) |
La11—O11xxviii | 2.37 (5) | 2.13 (7) | 2.62 (2) |
La11—O21 | 2.384 (10) | 2.374 (2) | 2.395 (17) |
La11—O21xxxi | 3.135 (10) | 2.966 (17) | 3.304 (2) |
La11—O31xiv | 2.348 (9) | 2.325 (17) | 2.370 (2) |
La11—O31xxxi | 3.176 (9) | 3.050 (17) | 3.302 (2) |
La31—O11 | 2.61 (7) | 2.61 (7) | 2.61 (7) |
La31—O11xxviii | 3.11 (7) | 3.11 (7) | 3.11 (7) |
La31—O21 | 3.088 (17) | 3.088 (17) | 3.088 (17) |
La31—O31xiv | 2.970 (17) | 2.970 (17) | 2.970 (17) |
Ti121—O11 | 2.22 (8) | 2.22 (8) | 2.22 (8) |
Ti121—O21 | 2.119 (17) | 2.119 (17) | 2.119 (17) |
Ti121—O21xxxii | 1.738 (17) | 1.738 (17) | 1.738 (17) |
Fe121—O11 | 2.22 (8) | 2.22 (8) | 2.22 (8) |
Fe121—O21 | 2.119 (17) | 2.119 (17) | 2.119 (17) |
Fe121—O21xxxii | 1.738 (17) | 1.738 (17) | 1.738 (17) |
Ti221—O11iv | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Ti221—O31 | 2.079 (17) | 2.079 (17) | 2.079 (17) |
Ti221—O31xxxiii | 1.756 (17) | 1.756 (17) | 1.756 (17) |
Fe221—O11iv | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Fe221—O31 | 2.079 (17) | 2.079 (17) | 2.079 (17) |
Fe221—O31xxxiii | 1.756 (17) | 1.756 (17) | 1.756 (17) |
O11—O21 | 2.95 (6) | 2.83 (2) | 3.08 (8) |
O11—O21xxxii | 2.79 (6) | 2.22 (8) | 3.18 (2) |
O11—O31xxxiv | 4.16 (6) | 3.49 (7) | 4.60 (7) |
O11—O31xiv | 2.98 (6) | 2.96 (8) | 2.99 (2) |
O11—O31xxxii | 2.85 (6) | 2.15 (8) | 3.28 (2) |
O21—O21xxxii | 2.833 (17) | 2.77 (2) | 2.910 (3) |
O21—O21xxxi | 2.833 (17) | 2.77 (2) | 2.910 (3) |
O21—O31xiv | 3.559 (17) | 3.27 (2) | 3.91 (2) |
O31—O31xxxiii | 2.845 (17) | 2.76 (2) | 2.901 (3) |
O31—O31xxxv | 2.845 (17) | 2.76 (2) | 2.901 (3) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1, −x2−1/2, x3−1/2, −x4+1/2; (iii) x1−1, x2, x3−1, x4; (iv) x1−1, x2, x3, x4; (v) −x1, −x2+1/2, x3−1/2, −x4+1/2; (vi) x1+3/4, x2+1/2, x3, x4+1/4; (vii) x1+3/4, x2+1/2, x3+1, x4+1/4; (viii) −x1+1/4, −x2−1, x3+1/2, −x4+1/4; (ix) −x1+1/4, −x2, x3+1/2, −x4+1/4; (x) −x1−3/4, −x2−1, x3+1/2, −x4+1/4; (xi) x1+3/4, x2+1, −x3−1/2, x4+1/4; (xii) −x1−1, −x2, −x3, −x4+1/2; (xiii) −x1, −x2+1/2, x3+1/2, −x4+1/2; (xiv) x1+1, x2, x3, x4; (xv) −x1+1, −x2+1/2, x3+1/2, −x4+1/2; (xvi) −x1+5/4, −x2−1, x3+1/2, −x4+1/4; (xvii) −x1+5/4, −x2, x3+1/2, −x4+1/4; (xviii) x1+7/4, x2+1/2, x3+1, x4+1/4; (xix) −x1+1/4, −x2−1, x3+3/2, −x4+1/4; (xx) −x1+1/4, −x2, x3+3/2, −x4+1/4; (xxi) −x1+3/4, −x2−1/2, −x3, −x4+3/4; (xxii) −x1−1/4, −x2−1/2, −x3, −x4+3/4; (xxiii) −x1+1, −x2+1/2, x3−1/2, −x4+1/2; (xxiv) −x1, −x2−1, −x3, −x4+1/2; (xxv) x1, x2+3/2, −x3+1/2, x4; (xxvi) −x1, −x2−1, −x3+1, −x4+1/2; (xxvii) x1+7/4, x2+1/2, x3, x4+1/4; (xxviii) x1, x2, x3+1, x4; (xxix) −x1−1, −x2+1/2, x3+1/2, −x4+1/2; (xxx) x1+1, x2, x3+1, x4; (xxxi) −x1−1, −x2−1/2, x3+1/2, −x4+1/2; (xxxii) −x1−1, −x2−1/2, x3−1/2, −x4+1/2; (xxxiii) −x1−2, −x2−1/2, x3−1/2, −x4+1/2; (xxxiv) x1+1, x2, x3−1, x4; (xxxv) −x1−2, −x2−1/2, x3+1/2, −x4+1/2. |
Fe0.571La3.429O11.429Ti2.858 | Z = 1 |
Mr = 827.9 | F(000) = 367 |
Monoclinic, X21/b(αβ0)00† | Dx = 5.981 Mg m−3 |
q = 0.071429b* | Mo Kα radiation, λ = 0.71069 Å |
a = 7.8367 (18) Å | Cell parameters from 0 reflections |
b = 5.2775 (14) Å | µ = 18.86 mm−1 |
c = 5.5561 (17) Å | T = 295 K |
β = 90° | Thick plate, metallic gray |
V = 229.79 (11) Å3 | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12067 independent reflections |
Radiation source: X-ray tube | 11548 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.041 |
Rotating, ϕ scans | θmax = 39.4°, θmin = 2.2° |
Absorption correction: numerical SADABS (version2008/1) | h = −12→12 |
Tmin = 0.367, Tmax = 0.748 | k = −9→9 |
37403 measured reflections | l = −8→8 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.066 | 8 constraints |
wR(F2) = 0.090 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.23 | (Δ/σ)max = 0.003 |
12067 reflections | Δρmax = 1.31 e Å−3 |
161 parameters | Δρmin = −1.11 e Å−3 |
Fe0.571La3.429O11.429Ti2.858 | β = 90° |
Mr = 827.9 | V = 229.79 (11) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.071429b* | Mo Kα radiation |
a = 7.8367 (18) Å | µ = 18.86 mm−1 |
b = 5.2775 (14) Å | T = 295 K |
c = 5.5561 (17) Å | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 12067 independent reflections |
Absorption correction: numerical SADABS (version2008/1) | 11548 reflections with I > 3σ(I) |
Tmin = 0.367, Tmax = 0.748 | Rint = 0.041 |
37403 measured reflections |
R[F2 > 2σ(F2)] = 0.066 | 161 parameters |
wR(F2) = 0.090 | 0 restraints |
S = 3.23 | Δρmax = 1.31 e Å−3 |
12067 reflections | Δρmin = −1.11 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00027 (3) | −0.01761 (4) | 0.00255 (3) | 0.00732 (7) | 0.1429 |
La2 | −0.00161 (10) | 0.29626 (8) | −0.08993 (14) | 0.00787 (9) | 0.0357 |
La3 | −0.00264 (11) | −0.23319 (11) | 0.04934 (15) | 0.01355 (12) | 0.0357 |
Ti11 | 0.25 | 0 | 0.5 | 0.0056 (2) | 0.019 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.0056 (2) | 0.052 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.0056 (2) | 0.0277 (10) |
Fe12 | 0.25 | 0 | 0.5 | 0.0056 (2) | 0.0080 (10) |
Ti13 | 0.25 | 0 | 0.5 | 0.0056 (2) | 0.0347 (9) |
Fe13 | 0.25 | 0 | 0.5 | 0.0056 (2) | 0.0010 (9) |
Ti21 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.022 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.049 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0277 (10) |
Fe22 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0080 (10) |
Ti23 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0342 (9) |
Fe23 | 0.75 | 0 | 0.5 | 0.0051 (2) | 0.0016 (9) |
O1 | −0.0005 (3) | 0.0065 (4) | 0.5566 (5) | 0.0088 (5) | 0.2143 |
O2 | 0.2247 (3) | 0.2140 (4) | 0.2096 (4) | 0.0092 (5) | 0.25 |
O3 | 0.7764 (3) | 0.2082 (5) | 0.2057 (4) | 0.0091 (5) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00440 (13) | 0.01181 (9) | 0.00576 (14) | 0.00020 (11) | 0.00021 (11) | −0.00143 (6) |
La2 | 0.00321 (15) | 0.01555 (15) | 0.00487 (18) | −0.00053 (19) | −0.00093 (17) | −0.00194 (13) |
La3 | 0.00360 (16) | 0.0260 (2) | 0.0111 (3) | −0.0001 (2) | −0.0006 (2) | −0.00637 (17) |
Ti11 | 0.0048 (4) | 0.0091 (3) | 0.0028 (4) | −0.0034 (5) | −0.0028 (4) | 0.00013 (19) |
Fe11 | 0.0048 (4) | 0.0091 (3) | 0.0028 (4) | −0.0034 (5) | −0.0028 (4) | 0.00013 (19) |
Ti12 | 0.0048 (4) | 0.0091 (3) | 0.0028 (4) | −0.0034 (5) | −0.0028 (4) | 0.00013 (19) |
Fe12 | 0.0048 (4) | 0.0091 (3) | 0.0028 (4) | −0.0034 (5) | −0.0028 (4) | 0.00013 (19) |
Ti13 | 0.0048 (4) | 0.0091 (3) | 0.0028 (4) | −0.0034 (5) | −0.0028 (4) | 0.00013 (19) |
Fe13 | 0.0048 (4) | 0.0091 (3) | 0.0028 (4) | −0.0034 (5) | −0.0028 (4) | 0.00013 (19) |
Ti21 | 0.0047 (4) | 0.0083 (3) | 0.0022 (4) | −0.0036 (5) | −0.0025 (4) | 0.00040 (19) |
Fe21 | 0.0047 (4) | 0.0083 (3) | 0.0022 (4) | −0.0036 (5) | −0.0025 (4) | 0.00040 (19) |
Ti22 | 0.0047 (4) | 0.0083 (3) | 0.0022 (4) | −0.0036 (5) | −0.0025 (4) | 0.00040 (19) |
Fe22 | 0.0047 (4) | 0.0083 (3) | 0.0022 (4) | −0.0036 (5) | −0.0025 (4) | 0.00040 (19) |
Ti23 | 0.0047 (4) | 0.0083 (3) | 0.0022 (4) | −0.0036 (5) | −0.0025 (4) | 0.00040 (19) |
Fe23 | 0.0047 (4) | 0.0083 (3) | 0.0022 (4) | −0.0036 (5) | −0.0025 (4) | 0.00040 (19) |
O1 | 0.0003 (9) | 0.0173 (9) | 0.0089 (11) | 0.0014 (8) | −0.0004 (6) | −0.0006 (7) |
O2 | 0.0097 (11) | 0.0133 (8) | 0.0044 (9) | −0.0016 (7) | −0.0009 (7) | 0.0032 (7) |
O3 | 0.0063 (10) | 0.0147 (8) | 0.0064 (9) | −0.0007 (7) | 0.0016 (7) | 0.0013 (7) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.438 (3) | 3.438 (3) | 3.438 (3) |
La1—Ti11 | 3.365 (3) | 3.365 (3) | 3.365 (3) |
La1—Ti11ii | 3.342 (2) | 3.342 (2) | 3.342 (2) |
La1—Fe11i | 3.438 (3) | 3.438 (3) | 3.438 (3) |
La1—Fe11 | 3.365 (3) | 3.365 (3) | 3.365 (3) |
La1—Fe11ii | 3.342 (2) | 3.342 (2) | 3.342 (2) |
La1—Ti13ii | 3.3236 (16) | 3.3236 (16) | 3.3236 (16) |
La1—Fe13ii | 3.3236 (16) | 3.3236 (16) | 3.3236 (16) |
La1—Ti21iii | 3.429 (3) | 3.429 (3) | 3.429 (3) |
La1—Ti21iv | 3.360 (3) | 3.360 (3) | 3.360 (3) |
La1—Ti21ii | 3.343 (2) | 3.343 (2) | 3.343 (2) |
La1—Fe21iii | 3.429 (3) | 3.429 (3) | 3.429 (3) |
La1—Fe21iv | 3.360 (3) | 3.360 (3) | 3.360 (3) |
La1—Fe21ii | 3.343 (2) | 3.343 (2) | 3.343 (2) |
La1—Ti23ii | 3.3391 (16) | 3.3391 (16) | 3.3391 (16) |
La1—Fe23ii | 3.3391 (16) | 3.3391 (16) | 3.3391 (16) |
La1—O1i | 2.46 (4) | 2.436 (19) | 2.48 (7) |
La1—O1 | 3.13 (4) | 3.13 (7) | 3.128 (19) |
La1—O2 | 2.472 (18) | 2.413 (18) | 2.531 (17) |
La1—O2v | 3.199 (18) | 3.145 (17) | 3.253 (18) |
La1—O3iv | 2.459 (17) | 2.417 (17) | 2.500 (18) |
La1—O3v | 3.209 (17) | 3.171 (18) | 3.246 (17) |
La1—Ti121vi | 3.458 (3) | 3.458 (3) | 3.458 (3) |
La1—Ti121vii | 3.360 (3) | 3.360 (3) | 3.360 (3) |
La1—Fe121vi | 3.458 (3) | 3.458 (3) | 3.458 (3) |
La1—Fe121vii | 3.360 (3) | 3.360 (3) | 3.360 (3) |
La1—Ti221vi | 3.426 (3) | 3.426 (3) | 3.426 (3) |
La1—Ti221vii | 3.341 (3) | 3.341 (3) | 3.341 (3) |
La1—Fe221vi | 3.426 (3) | 3.426 (3) | 3.426 (3) |
La1—Fe221vii | 3.341 (3) | 3.341 (3) | 3.341 (3) |
La1—O11viii | 3.14 (5) | 3.01 (7) | 3.28 (2) |
La1—O11ix | 3.08 (5) | 2.37 (2) | 3.79 (7) |
La1—O21vi | 2.728 (10) | 2.676 (2) | 2.779 (17) |
La1—O21viii | 2.884 (10) | 2.869 (2) | 2.899 (17) |
La1—O31vi | 2.676 (10) | 2.620 (2) | 2.733 (17) |
La1—O31x | 2.899 (10) | 2.880 (17) | 2.919 (2) |
La2—Ti13i | 3.3980 (18) | 3.3980 (18) | 3.3980 (18) |
La2—Ti13xi | 3.3515 (9) | 3.3515 (9) | 3.3515 (9) |
La2—Fe13i | 3.3980 (18) | 3.3980 (18) | 3.3980 (18) |
La2—Fe13xi | 3.3515 (9) | 3.3515 (9) | 3.3515 (9) |
La2—Ti23iii | 3.3815 (18) | 3.3815 (18) | 3.3815 (18) |
La2—Fe23iii | 3.3815 (18) | 3.3815 (18) | 3.3815 (18) |
La2—O1i | 2.55 (7) | 2.55 (7) | 2.55 (7) |
La2—O2 | 2.444 (19) | 2.444 (19) | 2.444 (19) |
La2—O2xii | 2.49 (2) | 2.49 (2) | 2.49 (2) |
La2—O2v | 2.44 (2) | 2.44 (2) | 2.44 (2) |
La2—O2xi | 2.556 (19) | 2.556 (19) | 2.556 (19) |
La2—O3iv | 2.40 (2) | 2.40 (2) | 2.40 (2) |
La2—O3v | 2.462 (19) | 2.462 (19) | 2.462 (19) |
La2—O11viii | 3.14 (7) | 3.14 (7) | 3.14 (7) |
La2—O21vi | 3.235 (17) | 3.235 (17) | 3.235 (17) |
La2—O31vi | 3.228 (17) | 3.228 (17) | 3.228 (17) |
Ti11—O1 | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti11—O2 | 1.944 (18) | 1.944 (18) | 1.944 (18) |
Ti11—O2xiii | 2.016 (17) | 2.016 (17) | 2.016 (17) |
Ti11—La11vi | 3.389 (3) | 3.389 (3) | 3.389 (3) |
Ti11—La11vii | 3.416 (3) | 3.416 (3) | 3.416 (3) |
Ti11—La11ix | 3.352 (2) | 3.352 (2) | 3.352 (2) |
Ti11—O11vii | 2.07 (3) | 2.07 (3) | 2.07 (3) |
Ti11—O21vii | 1.910 (3) | 1.910 (3) | 1.910 (3) |
Ti11—O21viii | 2.146 (3) | 2.146 (3) | 2.146 (3) |
Fe11—O1 | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe11—O2 | 1.944 (18) | 1.944 (18) | 1.944 (18) |
Fe11—O2xiii | 2.016 (17) | 2.016 (17) | 2.016 (17) |
Fe11—La11vi | 3.389 (3) | 3.389 (3) | 3.389 (3) |
Fe11—La11vii | 3.416 (3) | 3.416 (3) | 3.416 (3) |
Fe11—La11ix | 3.352 (2) | 3.352 (2) | 3.352 (2) |
Fe11—O11vii | 2.07 (3) | 2.07 (3) | 2.07 (3) |
Fe11—O21vii | 1.910 (3) | 1.910 (3) | 1.910 (3) |
Fe11—O21viii | 2.146 (3) | 2.146 (3) | 2.146 (3) |
Ti13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Ti13—O2 | 1.820 (19) | 1.820 (19) | 1.820 (19) |
Ti13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti13—La11viii | 3.4546 (15) | 3.4546 (15) | 3.4546 (15) |
Ti13—La31vii | 3.4964 (19) | 3.4964 (19) | 3.4964 (19) |
Ti13—O11vii | 2.11 (9) | 2.11 (9) | 2.11 (9) |
Ti13—O21vii | 2.275 (17) | 2.275 (17) | 2.275 (17) |
Ti13—O21viii | 1.712 (17) | 1.712 (17) | 1.712 (17) |
Fe13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Fe13—O2 | 1.820 (19) | 1.820 (19) | 1.820 (19) |
Fe13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe13—La11viii | 3.4546 (15) | 3.4546 (15) | 3.4546 (15) |
Fe13—La31vii | 3.4964 (19) | 3.4964 (19) | 3.4964 (19) |
Fe13—O11vii | 2.11 (9) | 2.11 (9) | 2.11 (9) |
Fe13—O21vii | 2.275 (17) | 2.275 (17) | 2.275 (17) |
Fe13—O21viii | 1.712 (17) | 1.712 (17) | 1.712 (17) |
Ti21—O1xiv | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti21—O3 | 1.941 (17) | 1.941 (17) | 1.941 (17) |
Ti21—O3xv | 2.027 (18) | 2.027 (18) | 2.027 (18) |
Ti21—La11vi | 3.394 (3) | 3.394 (3) | 3.394 (3) |
Ti21—La11vii | 3.416 (3) | 3.416 (3) | 3.416 (3) |
Ti21—La11xvi | 3.494 (2) | 3.494 (2) | 3.494 (2) |
Ti21—La11xvii | 3.346 (2) | 3.346 (2) | 3.346 (2) |
Ti21—O11vii | 2.04 (3) | 2.04 (3) | 2.04 (3) |
Ti21—O31xviii | 1.964 (3) | 1.964 (3) | 1.964 (3) |
Ti21—O31viii | 2.095 (3) | 2.095 (3) | 2.095 (3) |
Fe21—O1xiv | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe21—O3 | 1.941 (17) | 1.941 (17) | 1.941 (17) |
Fe21—O3xv | 2.027 (18) | 2.027 (18) | 2.027 (18) |
Fe21—La11vi | 3.394 (3) | 3.394 (3) | 3.394 (3) |
Fe21—La11vii | 3.416 (3) | 3.416 (3) | 3.416 (3) |
Fe21—La11xvi | 3.494 (2) | 3.494 (2) | 3.494 (2) |
Fe21—La11xvii | 3.346 (2) | 3.346 (2) | 3.346 (2) |
Fe21—O11vii | 2.04 (3) | 2.04 (3) | 2.04 (3) |
Fe21—O31xviii | 1.964 (3) | 1.964 (3) | 1.964 (3) |
Fe21—O31viii | 2.095 (3) | 2.095 (3) | 2.095 (3) |
Ti23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Ti23—O3 | 1.77 (2) | 1.77 (2) | 1.77 (2) |
Ti23—O3xv | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti23—La11xvi | 3.4877 (15) | 3.4877 (15) | 3.4877 (15) |
Ti23—La31vii | 3.4703 (18) | 3.4703 (18) | 3.4703 (18) |
Ti23—O11vii | 1.92 (9) | 1.92 (9) | 1.92 (9) |
Ti23—O31xviii | 2.318 (17) | 2.318 (17) | 2.318 (17) |
Ti23—O31viii | 1.842 (17) | 1.842 (17) | 1.842 (17) |
Fe23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Fe23—O3 | 1.77 (2) | 1.77 (2) | 1.77 (2) |
Fe23—O3xv | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe23—La11xvi | 3.4877 (15) | 3.4877 (15) | 3.4877 (15) |
Fe23—La31vii | 3.4703 (18) | 3.4703 (18) | 3.4703 (18) |
Fe23—O11vii | 1.92 (9) | 1.92 (9) | 1.92 (9) |
Fe23—O31xviii | 2.318 (17) | 2.318 (17) | 2.318 (17) |
Fe23—O31viii | 1.842 (17) | 1.842 (17) | 1.842 (17) |
O1—O2 | 2.82 (6) | 2.73 (8) | 2.94 (8) |
O1—O2xiii | 2.78 (6) | 2.76 (8) | 2.79 (3) |
O1—O3iv | 2.81 (6) | 2.71 (8) | 2.91 (8) |
O1—O3xiii | 2.79 (6) | 2.75 (8) | 2.82 (3) |
O1—La11viii | 2.79 (4) | 2.61 (7) | 2.97 (2) |
O1—La11ix | 2.58 (4) | 2.46 (7) | 2.70 (2) |
O1—Ti121vii | 2.05 (9) | 2.05 (9) | 2.05 (9) |
O1—Fe121vii | 2.05 (9) | 2.05 (9) | 2.05 (9) |
O1—Ti221vii | 2.00 (8) | 2.00 (8) | 2.00 (8) |
O1—Fe221vii | 2.00 (8) | 2.00 (8) | 2.00 (8) |
O1—O11xix | 3.57 (7) | 2.55 (10) | 4.13 (10) |
O1—O11xx | 3.45 (7) | 2.94 (7) | 3.97 (7) |
O1—O21vii | 2.82 (6) | 2.64 (8) | 3.11 (8) |
O1—O21viii | 2.79 (6) | 2.38 (8) | 3.03 (8) |
O1—O31vii | 2.82 (6) | 2.71 (8) | 3.02 (8) |
O1—O31x | 2.79 (6) | 2.45 (8) | 2.96 (8) |
O2—O2xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2v | 2.83 (3) | 2.74 (3) | 2.89 (2) |
O2—O2xiii | 2.83 (3) | 2.74 (3) | 2.89 (2) |
O2—O3iv | 3.55 (3) | 3.40 (2) | 3.70 (3) |
O2—O3xii | 2.95 (3) | 2.95 (3) | 2.95 (3) |
O2—O3xxii | 2.77 (3) | 2.77 (3) | 2.77 (3) |
O2—La11vi | 2.767 (18) | 2.741 (18) | 2.793 (17) |
O2—La11ix | 2.752 (18) | 2.715 (17) | 2.788 (18) |
O2—La31vi | 2.51 (2) | 2.51 (2) | 2.51 (2) |
O2—La31ix | 2.44 (2) | 2.44 (2) | 2.44 (2) |
O2—Ti121vii | 2.015 (17) | 2.015 (17) | 2.015 (17) |
O2—Ti121ix | 2.166 (18) | 2.166 (18) | 2.166 (18) |
O2—Fe121vii | 2.015 (17) | 2.015 (17) | 2.015 (17) |
O2—Fe121ix | 2.166 (18) | 2.166 (18) | 2.166 (18) |
O2—O11vii | 2.84 (6) | 2.66 (3) | 3.05 (8) |
O2—O11ix | 2.83 (6) | 2.46 (8) | 3.51 (7) |
O2—O21vi | 3.34 (2) | 3.283 (18) | 3.47 (2) |
O2—O21viii | 2.78 (2) | 2.65 (3) | 2.945 (18) |
O2—O21ix | 2.78 (2) | 2.589 (17) | 2.99 (2) |
O3—O3xii | 2.87 (3) | 2.87 (3) | 2.87 (3) |
O3—O3xxi | 2.87 (3) | 2.87 (3) | 2.87 (3) |
O3—O3xxiii | 2.84 (3) | 2.74 (3) | 2.92 (3) |
O3—O3xv | 2.84 (3) | 2.74 (3) | 2.92 (3) |
O3—La11vi | 2.761 (17) | 2.727 (17) | 2.795 (18) |
O3—La11xvii | 2.752 (17) | 2.712 (18) | 2.793 (17) |
O3—La31xxiv | 2.53 (2) | 2.53 (2) | 2.53 (2) |
O3—La31vi | 2.45 (2) | 2.45 (2) | 2.45 (2) |
O3—La31xvii | 2.471 (19) | 2.471 (19) | 2.471 (19) |
O3—La31xxv | 3.06 (2) | 3.06 (2) | 3.06 (2) |
O3—Ti221xviii | 2.029 (18) | 2.029 (18) | 2.029 (18) |
O3—Ti221ix | 2.187 (17) | 2.187 (17) | 2.187 (17) |
O3—Fe221xviii | 2.029 (18) | 2.029 (18) | 2.029 (18) |
O3—Fe221ix | 2.187 (17) | 2.187 (17) | 2.187 (17) |
O3—O11xxvi | 3.23 (7) | 3.23 (7) | 3.23 (7) |
O3—O11vii | 2.84 (6) | 2.61 (3) | 3.22 (8) |
O3—O11xvii | 2.81 (6) | 2.32 (8) | 3.63 (8) |
O3—O11xxv | 3.39 (7) | 3.39 (7) | 3.39 (7) |
O3—O31xxvii | 3.25 (2) | 3.13 (3) | 3.40 (2) |
O3—O31viii | 2.79 (2) | 2.66 (3) | 2.938 (17) |
O3—O31ix | 2.78 (2) | 2.626 (18) | 2.89 (2) |
La11—Ti121 | 3.423 (3) | 3.423 (3) | 3.423 (3) |
La11—Ti121xxviii | 3.371 (3) | 3.371 (3) | 3.371 (3) |
La11—Ti121xxix | 3.419 (3) | 3.419 (3) | 3.419 (3) |
La11—Fe121 | 3.423 (3) | 3.423 (3) | 3.423 (3) |
La11—Fe121xxviii | 3.371 (3) | 3.371 (3) | 3.371 (3) |
La11—Fe121xxix | 3.419 (3) | 3.419 (3) | 3.419 (3) |
La11—Ti221xiv | 3.439 (3) | 3.439 (3) | 3.439 (3) |
La11—Ti221xxx | 3.399 (3) | 3.399 (3) | 3.399 (3) |
La11—Ti221xxix | 3.408 (3) | 3.408 (3) | 3.408 (3) |
La11—Fe221xiv | 3.439 (3) | 3.439 (3) | 3.439 (3) |
La11—Fe221xxx | 3.399 (3) | 3.399 (3) | 3.399 (3) |
La11—Fe221xxix | 3.408 (3) | 3.408 (3) | 3.408 (3) |
La11—O11 | 3.33 (4) | 3.07 (2) | 3.58 (7) |
La11—O11xxviii | 2.42 (4) | 2.28 (7) | 2.56 (2) |
La11—O21 | 2.377 (10) | 2.362 (17) | 2.392 (2) |
La11—O21xxxi | 3.124 (10) | 2.958 (17) | 3.290 (2) |
La11—O31xiv | 2.355 (10) | 2.326 (17) | 2.385 (2) |
La11—O31xxxi | 3.179 (10) | 3.067 (17) | 3.290 (2) |
La31—O11 | 2.63 (7) | 2.63 (7) | 2.63 (7) |
La31—O11xxviii | 3.02 (7) | 3.02 (7) | 3.02 (7) |
La31—O21 | 3.092 (17) | 3.092 (17) | 3.092 (17) |
La31—O31xiv | 2.965 (17) | 2.965 (17) | 2.965 (17) |
Ti121—O11 | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Ti121—O21 | 2.178 (17) | 2.178 (17) | 2.178 (17) |
Ti121—O21xxxii | 1.753 (17) | 1.753 (17) | 1.753 (17) |
Fe121—O11 | 2.08 (8) | 2.08 (8) | 2.08 (8) |
Fe121—O21 | 2.178 (17) | 2.178 (17) | 2.178 (17) |
Fe121—O21xxxii | 1.753 (17) | 1.753 (17) | 1.753 (17) |
Ti221—O11iv | 2.32 (8) | 2.32 (8) | 2.32 (8) |
Ti221—O31 | 2.081 (17) | 2.081 (17) | 2.081 (17) |
Ti221—O31xxxiii | 1.745 (17) | 1.745 (17) | 1.745 (17) |
Fe221—O11iv | 2.32 (8) | 2.32 (8) | 2.32 (8) |
Fe221—O31 | 2.081 (17) | 2.081 (17) | 2.081 (17) |
Fe221—O31xxxiii | 1.745 (17) | 1.745 (17) | 1.745 (17) |
O11—O21i | 4.20 (6) | 3.49 (7) | 4.69 (7) |
O11—O21 | 3.02 (6) | 2.91 (8) | 3.16 (8) |
O11—O21xxxii | 2.82 (6) | 1.96 (9) | 3.35 (2) |
O11—O31xiv | 3.01 (6) | 3.00 (8) | 3.04 (2) |
O11—O31xxxii | 2.88 (6) | 2.27 (9) | 3.27 (2) |
O21—O21xxxii | 2.837 (17) | 2.68 (2) | 2.92 (2) |
O21—O21xxxi | 2.837 (17) | 2.68 (2) | 2.92 (2) |
O21—O31xiv | 3.558 (17) | 3.28 (2) | 3.90 (2) |
O31—O31xxxiii | 2.846 (17) | 2.79 (2) | 2.899 (3) |
O31—O31xxxiv | 2.846 (17) | 2.79 (2) | 2.899 (3) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1, −x2−1/2, x3−1/2, −x4+1/2; (iii) x1−1, x2, x3−1, x4; (iv) x1−1, x2, x3, x4; (v) −x1, −x2+1/2, x3−1/2, −x4+1/2; (vi) x1+3/4, x2+1/2, x3, x4+1/4; (vii) x1+3/4, x2+1/2, x3+1, x4+1/4; (viii) −x1+1/4, −x2−1, x3+1/2, −x4+1/4; (ix) −x1+1/4, −x2, x3+1/2, −x4+1/4; (x) −x1−3/4, −x2−1, x3+1/2, −x4+1/4; (xi) x1+3/4, x2+1, −x3−1/2, x4+1/4; (xii) −x1−1, −x2, −x3, −x4+1/2; (xiii) −x1, −x2+1/2, x3+1/2, −x4+1/2; (xiv) x1+1, x2, x3, x4; (xv) −x1+1, −x2+1/2, x3+1/2, −x4+1/2; (xvi) −x1+5/4, −x2−1, x3+1/2, −x4+1/4; (xvii) −x1+5/4, −x2, x3+1/2, −x4+1/4; (xviii) x1+7/4, x2+1/2, x3+1, x4+1/4; (xix) −x1+1/4, −x2−1, x3+3/2, −x4+1/4; (xx) −x1+1/4, −x2, x3+3/2, −x4+1/4; (xxi) −x1+3/4, −x2−1/2, −x3, −x4+3/4; (xxii) −x1−1/4, −x2−1/2, −x3, −x4+3/4; (xxiii) −x1+1, −x2+1/2, x3−1/2, −x4+1/2; (xxiv) −x1, −x2−1, −x3, −x4+1/2; (xxv) x1, x2+3/2, −x3+1/2, x4; (xxvi) −x1, −x2−1, −x3+1, −x4+1/2; (xxvii) x1+7/4, x2+1/2, x3, x4+1/4; (xxviii) x1, x2, x3+1, x4; (xxix) −x1−1, −x2+1/2, x3+1/2, −x4+1/2; (xxx) x1+1, x2, x3+1, x4; (xxxi) −x1−1, −x2−1/2, x3+1/2, −x4+1/2; (xxxii) −x1−1, −x2−1/2, x3−1/2, −x4+1/2; (xxxiii) −x1−2, −x2−1/2, x3−1/2, −x4+1/2; (xxxiv) −x1−2, −x2−1/2, x3+1/2, −x4+1/2. |
Fe0.571La3.429O11.429Ti2.858 | Z = 1 |
Mr = 827.9 | F(000) = 366 |
Monoclinic, X21/b(αβ0)00† | Dx = 5.990 Mg m−3 |
q = 0.071429b* | Mo Kα radiation, λ = 0.71069 Å |
a = 7.8339 (19) Å | Cell parameters from 0 reflections |
b = 5.2752 (13) Å | µ = 18.89 mm−1 |
c = 5.5520 (18) Å | T = 320 K |
β = 90° | Thick plate, metallic gray |
V = 229.44 (10) Å3 | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 11906 independent reflections |
Radiation source: rotating anode X-ray tube | 10996 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.046 |
Rotating, ϕ scans | θmax = 38.6°, θmin = 2.2° |
Absorption correction: numerical SADABS (version 2008/1) | h = −13→13 |
Tmin = 0.353, Tmax = 0.748 | k = −9→9 |
52264 measured reflections | l = −8→8 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.062 | 8 constraints |
wR(F2) = 0.084 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.25 | (Δ/σ)max = 0.009 |
11906 reflections | Δρmax = 18.21 e Å−3 |
161 parameters | Δρmin = −5.15 e Å−3 |
Fe0.571La3.429O11.429Ti2.858 | β = 90° |
Mr = 827.9 | V = 229.44 (10) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.071429b* | Mo Kα radiation |
a = 7.8339 (19) Å | µ = 18.89 mm−1 |
b = 5.2752 (13) Å | T = 320 K |
c = 5.5520 (18) Å | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
MarResearch Mar345dtb diffractometer | 11906 independent reflections |
Absorption correction: numerical SADABS (version 2008/1) | 10996 reflections with I > 3σ(I) |
Tmin = 0.353, Tmax = 0.748 | Rint = 0.046 |
52264 measured reflections |
R[F2 > 2σ(F2)] = 0.062 | 161 parameters |
wR(F2) = 0.084 | 0 restraints |
S = 3.25 | Δρmax = 18.21 e Å−3 |
11906 reflections | Δρmin = −5.15 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00022 (2) | −0.01726 (4) | 0.00253 (4) | 0.00792 (6) | 0.1429 |
La2 | −0.00164 (10) | 0.29585 (9) | −0.08961 (14) | 0.00848 (9) | 0.0357 |
La3 | −0.00237 (11) | −0.23353 (11) | 0.05001 (15) | 0.01473 (13) | 0.0357 |
Ti11 | 0.25 | 0 | 0.5 | 0.00551 (19) | 0.023 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.00551 (19) | 0.048 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.00551 (19) | 0.0282 (10) |
Fe12 | 0.25 | 0 | 0.5 | 0.00551 (19) | 0.0075 (10) |
Ti13 | 0.25 | 0 | 0.5 | 0.00551 (19) | 0.0352 (9) |
Fe13 | 0.25 | 0 | 0.5 | 0.00551 (19) | 0.0005 (9) |
Ti21 | 0.75 | 0 | 0.5 | 0.00526 (19) | 0.024 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.00526 (19) | 0.048 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.00526 (19) | 0.0281 (10) |
Fe22 | 0.75 | 0 | 0.5 | 0.00526 (19) | 0.0077 (10) |
Ti23 | 0.75 | 0 | 0.5 | 0.00526 (19) | 0.0343 (9) |
Fe23 | 0.75 | 0 | 0.5 | 0.00526 (19) | 0.0014 (9) |
O1 | −0.0004 (3) | 0.0066 (4) | 0.5559 (5) | 0.0102 (5) | 0.2143 |
O2 | 0.2255 (3) | 0.2153 (4) | 0.2099 (4) | 0.0095 (5) | 0.25 |
O3 | 0.7756 (3) | 0.2088 (4) | 0.2060 (4) | 0.0092 (5) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00441 (11) | 0.01285 (9) | 0.00649 (14) | 0.00010 (9) | −0.00006 (12) | −0.00165 (7) |
La2 | 0.00316 (13) | 0.01693 (15) | 0.0054 (2) | −0.00020 (18) | −0.00080 (16) | −0.00203 (14) |
La3 | 0.00331 (15) | 0.0276 (2) | 0.0133 (3) | −0.0001 (2) | −0.0001 (2) | −0.00712 (17) |
Ti11 | 0.0046 (3) | 0.0091 (2) | 0.0029 (4) | −0.0025 (5) | −0.0017 (5) | 0.00001 (19) |
Fe11 | 0.0046 (3) | 0.0091 (2) | 0.0029 (4) | −0.0025 (5) | −0.0017 (5) | 0.00001 (19) |
Ti12 | 0.0046 (3) | 0.0091 (2) | 0.0029 (4) | −0.0025 (5) | −0.0017 (5) | 0.00001 (19) |
Fe12 | 0.0046 (3) | 0.0091 (2) | 0.0029 (4) | −0.0025 (5) | −0.0017 (5) | 0.00001 (19) |
Ti13 | 0.0046 (3) | 0.0091 (2) | 0.0029 (4) | −0.0025 (5) | −0.0017 (5) | 0.00001 (19) |
Fe13 | 0.0046 (3) | 0.0091 (2) | 0.0029 (4) | −0.0025 (5) | −0.0017 (5) | 0.00001 (19) |
Ti21 | 0.0042 (3) | 0.0090 (2) | 0.0027 (4) | −0.0026 (5) | −0.0015 (5) | 0.00051 (19) |
Fe21 | 0.0042 (3) | 0.0090 (2) | 0.0027 (4) | −0.0026 (5) | −0.0015 (5) | 0.00051 (19) |
Ti22 | 0.0042 (3) | 0.0090 (2) | 0.0027 (4) | −0.0026 (5) | −0.0015 (5) | 0.00051 (19) |
Fe22 | 0.0042 (3) | 0.0090 (2) | 0.0027 (4) | −0.0026 (5) | −0.0015 (5) | 0.00051 (19) |
Ti23 | 0.0042 (3) | 0.0090 (2) | 0.0027 (4) | −0.0026 (5) | −0.0015 (5) | 0.00051 (19) |
Fe23 | 0.0042 (3) | 0.0090 (2) | 0.0027 (4) | −0.0026 (5) | −0.0015 (5) | 0.00051 (19) |
O1 | 0.0014 (7) | 0.0176 (8) | 0.0115 (11) | 0.0005 (8) | 0.0002 (6) | 0.0004 (7) |
O2 | 0.0092 (10) | 0.0154 (8) | 0.0039 (9) | −0.0014 (7) | 0.0000 (7) | 0.0028 (7) |
O3 | 0.0082 (10) | 0.0141 (8) | 0.0053 (10) | 0.0005 (6) | 0.0008 (7) | 0.0026 (6) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.436 (3) | 3.436 (3) | 3.436 (3) |
La1—Ti11 | 3.366 (3) | 3.366 (3) | 3.366 (3) |
La1—Ti11ii | 3.340 (2) | 3.340 (2) | 3.340 (2) |
La1—Fe11i | 3.436 (3) | 3.436 (3) | 3.436 (3) |
La1—Fe11 | 3.366 (3) | 3.366 (3) | 3.366 (3) |
La1—Fe11ii | 3.340 (2) | 3.340 (2) | 3.340 (2) |
La1—Ti13ii | 3.3239 (14) | 3.3239 (14) | 3.3239 (14) |
La1—Fe13ii | 3.3239 (14) | 3.3239 (14) | 3.3239 (14) |
La1—Ti21iii | 3.427 (3) | 3.427 (3) | 3.427 (3) |
La1—Ti21iv | 3.354 (3) | 3.354 (3) | 3.354 (3) |
La1—Ti21ii | 3.3483 (19) | 3.3483 (19) | 3.3483 (19) |
La1—Fe21iii | 3.427 (3) | 3.427 (3) | 3.427 (3) |
La1—Fe21iv | 3.354 (3) | 3.354 (3) | 3.354 (3) |
La1—Fe21ii | 3.3483 (19) | 3.3483 (19) | 3.3483 (19) |
La1—Ti23ii | 3.3388 (14) | 3.3388 (14) | 3.3388 (14) |
La1—Fe23ii | 3.3388 (14) | 3.3388 (14) | 3.3388 (14) |
La1—O1i | 2.45 (5) | 2.44 (2) | 2.47 (7) |
La1—O1 | 3.13 (5) | 3.12 (2) | 3.13 (7) |
La1—O2 | 2.479 (18) | 2.426 (18) | 2.533 (18) |
La1—O2v | 3.188 (18) | 3.139 (18) | 3.237 (18) |
La1—O3iv | 2.464 (18) | 2.420 (17) | 2.508 (18) |
La1—O3v | 3.197 (18) | 3.158 (18) | 3.236 (17) |
La1—Ti121vi | 3.458 (3) | 3.458 (3) | 3.458 (3) |
La1—Ti121vii | 3.362 (3) | 3.362 (3) | 3.362 (3) |
La1—Fe121vi | 3.458 (3) | 3.458 (3) | 3.458 (3) |
La1—Fe121vii | 3.362 (3) | 3.362 (3) | 3.362 (3) |
La1—Ti221vi | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La1—Ti221vii | 3.336 (3) | 3.336 (3) | 3.336 (3) |
La1—Fe221vi | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La1—Fe221vii | 3.336 (3) | 3.336 (3) | 3.336 (3) |
La1—O11viii | 3.02 (5) | 2.86 (7) | 3.18 (2) |
La1—O11ix | 3.02 (5) | 2.44 (2) | 3.61 (7) |
La1—O21vi | 2.730 (10) | 2.662 (2) | 2.799 (17) |
La1—O21viii | 2.899 (10) | 2.883 (2) | 2.915 (17) |
La1—O31vi | 2.687 (10) | 2.618 (2) | 2.755 (17) |
La1—O31x | 2.909 (10) | 2.901 (17) | 2.916 (2) |
La2—Ti13i | 3.3942 (17) | 3.3942 (17) | 3.3942 (17) |
La2—Ti13xi | 3.3537 (9) | 3.3537 (9) | 3.3537 (9) |
La2—Fe13i | 3.3942 (17) | 3.3942 (17) | 3.3942 (17) |
La2—Fe13xi | 3.3537 (9) | 3.3537 (9) | 3.3537 (9) |
La2—Ti23iii | 3.3859 (17) | 3.3859 (17) | 3.3859 (17) |
La2—Fe23iii | 3.3859 (17) | 3.3859 (17) | 3.3859 (17) |
La2—O1i | 2.55 (7) | 2.55 (7) | 2.55 (7) |
La2—O2 | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O2xii | 2.49 (2) | 2.49 (2) | 2.49 (2) |
La2—O2v | 2.43 (2) | 2.43 (2) | 2.43 (2) |
La2—O2xi | 2.54 (2) | 2.54 (2) | 2.54 (2) |
La2—O3iv | 2.40 (2) | 2.40 (2) | 2.40 (2) |
La2—O3v | 2.457 (19) | 2.457 (19) | 2.457 (19) |
La2—O11viii | 3.36 (7) | 3.36 (7) | 3.36 (7) |
La2—O21vi | 3.221 (17) | 3.221 (17) | 3.221 (17) |
La2—O31vi | 3.197 (17) | 3.197 (17) | 3.197 (17) |
Ti11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Ti11—O2 | 1.939 (18) | 1.939 (18) | 1.939 (18) |
Ti11—O2xiii | 2.007 (18) | 2.007 (18) | 2.007 (18) |
Ti11—La11vi | 3.387 (3) | 3.387 (3) | 3.387 (3) |
Ti11—La11vii | 3.411 (3) | 3.411 (3) | 3.411 (3) |
Ti11—La11ix | 3.353 (2) | 3.353 (2) | 3.353 (2) |
Ti11—O11vii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti11—O21vii | 1.940 (3) | 1.940 (3) | 1.940 (3) |
Ti11—O21viii | 2.121 (3) | 2.121 (3) | 2.121 (3) |
Fe11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Fe11—O2 | 1.939 (18) | 1.939 (18) | 1.939 (18) |
Fe11—O2xiii | 2.007 (18) | 2.007 (18) | 2.007 (18) |
Fe11—La11vi | 3.387 (3) | 3.387 (3) | 3.387 (3) |
Fe11—La11vii | 3.411 (3) | 3.411 (3) | 3.411 (3) |
Fe11—La11ix | 3.353 (2) | 3.353 (2) | 3.353 (2) |
Fe11—O11vii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe11—O21vii | 1.940 (3) | 1.940 (3) | 1.940 (3) |
Fe11—O21viii | 2.121 (3) | 2.121 (3) | 2.121 (3) |
Ti13—O1 | 1.99 (9) | 1.99 (9) | 1.99 (9) |
Ti13—O2 | 1.82 (2) | 1.82 (2) | 1.82 (2) |
Ti13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti13—La11viii | 3.4476 (13) | 3.4476 (13) | 3.4476 (13) |
Ti13—La31vii | 3.4968 (17) | 3.4968 (17) | 3.4968 (17) |
Ti13—O11vii | 2.01 (9) | 2.01 (9) | 2.01 (9) |
Ti13—O21vii | 2.293 (17) | 2.293 (17) | 2.293 (17) |
Ti13—O21viii | 1.725 (17) | 1.725 (17) | 1.725 (17) |
Fe13—O1 | 1.99 (9) | 1.99 (9) | 1.99 (9) |
Fe13—O2 | 1.82 (2) | 1.82 (2) | 1.82 (2) |
Fe13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe13—La11viii | 3.4476 (13) | 3.4476 (13) | 3.4476 (13) |
Fe13—La31vii | 3.4968 (17) | 3.4968 (17) | 3.4968 (17) |
Fe13—O11vii | 2.01 (9) | 2.01 (9) | 2.01 (9) |
Fe13—O21vii | 2.293 (17) | 2.293 (17) | 2.293 (17) |
Fe13—O21viii | 1.725 (17) | 1.725 (17) | 1.725 (17) |
Ti21—O1xiv | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti21—O3 | 1.940 (17) | 1.940 (17) | 1.940 (17) |
Ti21—O3xv | 2.024 (18) | 2.024 (18) | 2.024 (18) |
Ti21—La11vi | 3.391 (3) | 3.391 (3) | 3.391 (3) |
Ti21—La11vii | 3.418 (3) | 3.418 (3) | 3.418 (3) |
Ti21—La11xvi | 3.4901 (19) | 3.4901 (19) | 3.4901 (19) |
Ti21—La11xvii | 3.3451 (19) | 3.3451 (19) | 3.3451 (19) |
Ti21—O11vii | 2.06 (3) | 2.06 (3) | 2.06 (3) |
Ti21—O31xviii | 1.968 (3) | 1.968 (3) | 1.968 (3) |
Ti21—O31viii | 2.086 (3) | 2.086 (3) | 2.086 (3) |
Fe21—O1xiv | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe21—O3 | 1.940 (17) | 1.940 (17) | 1.940 (17) |
Fe21—O3xv | 2.024 (18) | 2.024 (18) | 2.024 (18) |
Fe21—La11vi | 3.391 (3) | 3.391 (3) | 3.391 (3) |
Fe21—La11vii | 3.418 (3) | 3.418 (3) | 3.418 (3) |
Fe21—La11xvi | 3.4901 (19) | 3.4901 (19) | 3.4901 (19) |
Fe21—La11xvii | 3.3451 (19) | 3.3451 (19) | 3.3451 (19) |
Fe21—O11vii | 2.06 (3) | 2.06 (3) | 2.06 (3) |
Fe21—O31xviii | 1.968 (3) | 1.968 (3) | 1.968 (3) |
Fe21—O31viii | 2.086 (3) | 2.086 (3) | 2.086 (3) |
Ti23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Ti23—O3 | 1.77 (2) | 1.77 (2) | 1.77 (2) |
Ti23—O3xv | 1.89 (2) | 1.89 (2) | 1.89 (2) |
Ti23—La11xvi | 3.4885 (13) | 3.4885 (13) | 3.4885 (13) |
Ti23—La31vii | 3.4641 (17) | 3.4641 (17) | 3.4641 (17) |
Ti23—O11vii | 2.00 (9) | 2.00 (9) | 2.00 (9) |
Ti23—O31xviii | 2.299 (17) | 2.299 (17) | 2.299 (17) |
Ti23—O31viii | 1.826 (17) | 1.826 (17) | 1.826 (17) |
Fe23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Fe23—O3 | 1.77 (2) | 1.77 (2) | 1.77 (2) |
Fe23—O3xv | 1.89 (2) | 1.89 (2) | 1.89 (2) |
Fe23—La11xvi | 3.4885 (13) | 3.4885 (13) | 3.4885 (13) |
Fe23—La31vii | 3.4641 (17) | 3.4641 (17) | 3.4641 (17) |
Fe23—O11vii | 2.00 (9) | 2.00 (9) | 2.00 (9) |
Fe23—O31xviii | 2.299 (17) | 2.299 (17) | 2.299 (17) |
Fe23—O31viii | 1.826 (17) | 1.826 (17) | 1.826 (17) |
O1—O2 | 2.83 (6) | 2.75 (8) | 2.95 (8) |
O1—O2xiii | 2.77 (6) | 2.76 (8) | 2.80 (3) |
O1—O3iv | 2.82 (6) | 2.73 (8) | 2.91 (8) |
O1—O3xiii | 2.79 (6) | 2.75 (8) | 2.81 (3) |
O1—La11viii | 2.79 (4) | 2.61 (7) | 2.96 (2) |
O1—La11ix | 2.59 (4) | 2.47 (7) | 2.71 (2) |
O1—Ti121vii | 2.05 (9) | 2.05 (9) | 2.05 (9) |
O1—Fe121vii | 2.05 (9) | 2.05 (9) | 2.05 (9) |
O1—Ti221vii | 1.99 (9) | 1.99 (9) | 1.99 (9) |
O1—Fe221vii | 1.99 (9) | 1.99 (9) | 1.99 (9) |
O1—O11xix | 3.57 (8) | 2.61 (10) | 4.07 (10) |
O1—O11xx | 3.43 (7) | 3.13 (7) | 3.73 (7) |
O1—O21vii | 2.82 (6) | 2.65 (8) | 3.07 (8) |
O1—O21viii | 2.79 (6) | 2.41 (8) | 3.02 (8) |
O1—O31vii | 2.81 (6) | 2.68 (8) | 3.04 (8) |
O1—O31x | 2.79 (6) | 2.42 (8) | 2.99 (8) |
O2—O2xii | 2.84 (3) | 2.84 (3) | 2.84 (3) |
O2—O2xxi | 2.84 (3) | 2.84 (3) | 2.84 (3) |
O2—O2v | 2.82 (3) | 2.74 (3) | 2.87 (2) |
O2—O2xiii | 2.82 (3) | 2.74 (3) | 2.87 (2) |
O2—O3iv | 3.56 (3) | 3.41 (2) | 3.71 (3) |
O2—O3xii | 2.92 (3) | 2.92 (3) | 2.92 (3) |
O2—O3xxii | 2.76 (3) | 2.76 (3) | 2.76 (3) |
O2—La11vi | 2.765 (18) | 2.741 (18) | 2.789 (18) |
O2—La11ix | 2.749 (18) | 2.716 (18) | 2.782 (18) |
O2—La31vi | 2.50 (2) | 2.50 (2) | 2.50 (2) |
O2—La31ix | 2.44 (2) | 2.44 (2) | 2.44 (2) |
O2—Ti121vii | 2.022 (18) | 2.022 (18) | 2.022 (18) |
O2—Ti121ix | 2.164 (18) | 2.164 (18) | 2.164 (18) |
O2—Fe121vii | 2.022 (18) | 2.022 (18) | 2.022 (18) |
O2—Fe121ix | 2.164 (18) | 2.164 (18) | 2.164 (18) |
O2—O11vii | 2.84 (6) | 2.72 (3) | 2.97 (8) |
O2—O11ix | 2.77 (6) | 2.40 (8) | 3.49 (8) |
O2—O21vi | 3.36 (2) | 3.272 (18) | 3.52 (2) |
O2—O21viii | 2.78 (2) | 2.64 (3) | 2.947 (19) |
O2—O21ix | 2.78 (2) | 2.595 (18) | 2.98 (3) |
O3—O3xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O3—O3xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O3—O3xxiii | 2.84 (3) | 2.73 (3) | 2.92 (3) |
O3—O3xv | 2.84 (3) | 2.73 (3) | 2.92 (3) |
O3—La11vi | 2.755 (17) | 2.726 (17) | 2.784 (18) |
O3—La11xvii | 2.757 (18) | 2.722 (18) | 2.793 (17) |
O3—La31xxiv | 2.52 (2) | 2.52 (2) | 2.52 (2) |
O3—La31vi | 2.46 (2) | 2.46 (2) | 2.46 (2) |
O3—La31xvii | 2.474 (19) | 2.474 (19) | 2.474 (19) |
O3—La31xxv | 3.04 (2) | 3.04 (2) | 3.04 (2) |
O3—Ti221xviii | 2.027 (19) | 2.027 (19) | 2.027 (19) |
O3—Ti221ix | 2.179 (17) | 2.179 (17) | 2.179 (17) |
O3—Fe221xviii | 2.027 (19) | 2.027 (19) | 2.027 (19) |
O3—Fe221ix | 2.179 (17) | 2.179 (17) | 2.179 (17) |
O3—O11xxvi | 3.40 (7) | 3.40 (7) | 3.40 (7) |
O3—O11vii | 2.86 (6) | 2.77 (3) | 2.96 (8) |
O3—O11xvii | 2.79 (6) | 2.43 (8) | 3.49 (8) |
O3—O11xxv | 3.47 (7) | 3.47 (7) | 3.47 (7) |
O3—O31xxvii | 3.26 (2) | 3.13 (3) | 3.41 (2) |
O3—O31viii | 2.80 (2) | 2.66 (3) | 2.932 (17) |
O3—O31ix | 2.79 (2) | 2.635 (19) | 2.90 (2) |
La11—Ti121 | 3.418 (3) | 3.418 (3) | 3.418 (3) |
La11—Ti121xxviii | 3.366 (3) | 3.366 (3) | 3.366 (3) |
La11—Ti121xxix | 3.421 (3) | 3.421 (3) | 3.421 (3) |
La11—Fe121 | 3.418 (3) | 3.418 (3) | 3.418 (3) |
La11—Fe121xxviii | 3.366 (3) | 3.366 (3) | 3.366 (3) |
La11—Fe121xxix | 3.421 (3) | 3.421 (3) | 3.421 (3) |
La11—Ti221xiv | 3.439 (3) | 3.439 (3) | 3.439 (3) |
La11—Ti221xxx | 3.401 (3) | 3.401 (3) | 3.401 (3) |
La11—Ti221xxix | 3.406 (3) | 3.406 (3) | 3.406 (3) |
La11—Fe221xiv | 3.439 (3) | 3.439 (3) | 3.439 (3) |
La11—Fe221xxx | 3.401 (3) | 3.401 (3) | 3.401 (3) |
La11—Fe221xxix | 3.406 (3) | 3.406 (3) | 3.406 (3) |
La11—O11 | 3.27 (5) | 2.88 (2) | 3.65 (7) |
La11—O11xxviii | 2.40 (5) | 2.09 (7) | 2.72 (2) |
La11—O21 | 2.389 (10) | 2.376 (2) | 2.402 (17) |
La11—O21xxxi | 3.132 (10) | 2.964 (17) | 3.300 (2) |
La11—O31xiv | 2.358 (10) | 2.318 (17) | 2.398 (2) |
La11—O31xxxi | 3.164 (10) | 3.056 (17) | 3.272 (2) |
La31—O11 | 2.54 (7) | 2.54 (7) | 2.54 (7) |
La31—O11xxviii | 3.16 (7) | 3.16 (7) | 3.16 (7) |
La31—O21 | 3.089 (17) | 3.089 (17) | 3.089 (17) |
La31—O31xiv | 2.964 (17) | 2.964 (17) | 2.964 (17) |
Ti121—O11 | 2.16 (8) | 2.16 (8) | 2.16 (8) |
Ti121—O21 | 2.129 (17) | 2.129 (17) | 2.129 (17) |
Ti121—O21xxxii | 1.737 (17) | 1.737 (17) | 1.737 (17) |
Fe121—O11 | 2.16 (8) | 2.16 (8) | 2.16 (8) |
Fe121—O21 | 2.129 (17) | 2.129 (17) | 2.129 (17) |
Fe121—O21xxxii | 1.737 (17) | 1.737 (17) | 1.737 (17) |
Ti221—O11iv | 2.19 (8) | 2.19 (8) | 2.19 (8) |
Ti221—O31 | 2.098 (17) | 2.098 (17) | 2.098 (17) |
Ti221—O31xxxiii | 1.769 (17) | 1.769 (17) | 1.769 (17) |
Fe221—O11iv | 2.19 (8) | 2.19 (8) | 2.19 (8) |
Fe221—O31 | 2.098 (17) | 2.098 (17) | 2.098 (17) |
Fe221—O31xxxiii | 1.769 (17) | 1.769 (17) | 1.769 (17) |
O11—O21 | 2.96 (6) | 2.83 (2) | 3.08 (8) |
O11—O21xxxii | 2.82 (6) | 2.12 (9) | 3.29 (2) |
O11—O31xxxiv | 4.20 (6) | 3.47 (8) | 4.62 (8) |
O11—O31xiv | 2.97 (6) | 2.91 (8) | 3.07 (8) |
O11—O31xxxii | 2.86 (6) | 2.20 (9) | 3.28 (2) |
O21—O21xxxii | 2.832 (17) | 2.76 (2) | 2.908 (3) |
O21—O21xxxi | 2.832 (17) | 2.76 (2) | 2.908 (3) |
O21—O31xiv | 3.567 (17) | 3.27 (2) | 3.93 (2) |
O31—O31xxxiii | 2.841 (17) | 2.77 (2) | 2.888 (3) |
O31—O31xxxv | 2.841 (17) | 2.77 (2) | 2.888 (3) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1, −x2−1/2, x3−1/2, −x4+1/2; (iii) x1−1, x2, x3−1, x4; (iv) x1−1, x2, x3, x4; (v) −x1, −x2+1/2, x3−1/2, −x4+1/2; (vi) x1+3/4, x2+1/2, x3, x4+1/4; (vii) x1+3/4, x2+1/2, x3+1, x4+1/4; (viii) −x1+1/4, −x2−1, x3+1/2, −x4+1/4; (ix) −x1+1/4, −x2, x3+1/2, −x4+1/4; (x) −x1−3/4, −x2−1, x3+1/2, −x4+1/4; (xi) x1+3/4, x2+1, −x3−1/2, x4+1/4; (xii) −x1−1, −x2, −x3, −x4+1/2; (xiii) −x1, −x2+1/2, x3+1/2, −x4+1/2; (xiv) x1+1, x2, x3, x4; (xv) −x1+1, −x2+1/2, x3+1/2, −x4+1/2; (xvi) −x1+5/4, −x2−1, x3+1/2, −x4+1/4; (xvii) −x1+5/4, −x2, x3+1/2, −x4+1/4; (xviii) x1+7/4, x2+1/2, x3+1, x4+1/4; (xix) −x1+1/4, −x2−1, x3+3/2, −x4+1/4; (xx) −x1+1/4, −x2, x3+3/2, −x4+1/4; (xxi) −x1+3/4, −x2−1/2, −x3, −x4+3/4; (xxii) −x1−1/4, −x2−1/2, −x3, −x4+3/4; (xxiii) −x1+1, −x2+1/2, x3−1/2, −x4+1/2; (xxiv) −x1, −x2−1, −x3, −x4+1/2; (xxv) x1, x2+3/2, −x3+1/2, x4; (xxvi) −x1, −x2−1, −x3+1, −x4+1/2; (xxvii) x1+7/4, x2+1/2, x3, x4+1/4; (xxviii) x1, x2, x3+1, x4; (xxix) −x1−1, −x2+1/2, x3+1/2, −x4+1/2; (xxx) x1+1, x2, x3+1, x4; (xxxi) −x1−1, −x2−1/2, x3+1/2, −x4+1/2; (xxxii) −x1−1, −x2−1/2, x3−1/2, −x4+1/2; (xxxiii) −x1−2, −x2−1/2, x3−1/2, −x4+1/2; (xxxiv) x1+1, x2, x3−1, x4; (xxxv) −x1−2, −x2−1/2, x3+1/2, −x4+1/2. |
Fe0.571La3.429O11.429Ti2.858 | Z = 1 |
Mr = 827.9 | F(000) = 367 |
Monoclinic, X21/b(αβ0)00† | Dx = 5.982 Mg m−3 |
q = 0.071429b* | Mo Kα radiation, λ = 0.71069 Å |
a = 7.8379 (18) Å | Cell parameters from 0 reflections |
b = 5.2768 (13) Å | µ = 18.87 mm−1 |
c = 5.5545 (14) Å | T = 350 K |
β = 90° | Thick plate, metallic gray |
V = 229.73 (10) Å3 | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Marresearch Mar345dtb diffractometer | 12281 independent reflections |
Radiation source: rotating anode X-ray tube | 11137 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.048 |
Rotating, ϕ scans | θmax = 39.4°, θmin = 2.2° |
Absorption correction: numerical SADABS (version 2008/1) | h = −13→13 |
Tmin = 0.349, Tmax = 0.748 | k = −9→9 |
56062 measured reflections | l = −8→8 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.062 | 8 constraints |
wR(F2) = 0.082 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.09 | (Δ/σ)max = 0.006 |
12281 reflections | Δρmax = 18.03 e Å−3 |
161 parameters | Δρmin = −4.21 e Å−3 |
Fe0.571La3.429O11.429Ti2.858 | β = 90° |
Mr = 827.9 | V = 229.73 (10) Å3 |
Monoclinic, X21/b(αβ0)00† | Z = 1 |
q = 0.071429b* | Mo Kα radiation |
a = 7.8379 (18) Å | µ = 18.87 mm−1 |
b = 5.2768 (13) Å | T = 350 K |
c = 5.5545 (14) Å | 0.12 × 0.08 × 0.01 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4. |
Marresearch Mar345dtb diffractometer | 12281 independent reflections |
Absorption correction: numerical SADABS (version 2008/1) | 11137 reflections with I > 3σ(I) |
Tmin = 0.349, Tmax = 0.748 | Rint = 0.048 |
56062 measured reflections |
R[F2 > 2σ(F2)] = 0.062 | 161 parameters |
wR(F2) = 0.082 | 0 restraints |
S = 3.09 | Δρmax = 18.03 e Å−3 |
12281 reflections | Δρmin = −4.21 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
La1 | −0.00020 (2) | −0.01692 (4) | 0.00249 (3) | 0.00860 (6) | 0.1429 |
La2 | −0.00162 (10) | 0.29549 (9) | −0.08944 (14) | 0.00917 (9) | 0.0357 |
La3 | −0.00230 (11) | −0.23433 (11) | 0.05049 (14) | 0.01581 (13) | 0.0357 |
Ti11 | 0.25 | 0 | 0.5 | 0.00596 (18) | 0.022 (2) |
Fe11 | 0.25 | 0 | 0.5 | 0.00596 (18) | 0.049 (2) |
Ti12 | 0.25 | 0 | 0.5 | 0.00596 (18) | 0.0280 (10) |
Fe12 | 0.25 | 0 | 0.5 | 0.00596 (18) | 0.0078 (10) |
Ti13 | 0.25 | 0 | 0.5 | 0.00596 (18) | 0.0355 (9) |
Fe13 | 0.25 | 0 | 0.5 | 0.00596 (18) | 0.0002 (9) |
Ti21 | 0.75 | 0 | 0.5 | 0.00583 (18) | 0.022 (2) |
Fe21 | 0.75 | 0 | 0.5 | 0.00583 (18) | 0.049 (2) |
Ti22 | 0.75 | 0 | 0.5 | 0.00583 (18) | 0.0277 (10) |
Fe22 | 0.75 | 0 | 0.5 | 0.00583 (18) | 0.0080 (10) |
Ti23 | 0.75 | 0 | 0.5 | 0.00583 (18) | 0.0341 (9) |
Fe23 | 0.75 | 0 | 0.5 | 0.00583 (18) | 0.0016 (9) |
O1 | −0.0005 (3) | 0.0064 (4) | 0.5558 (5) | 0.0112 (5) | 0.2143 |
O2 | 0.2259 (3) | 0.2154 (4) | 0.2099 (4) | 0.0103 (5) | 0.25 |
O3 | 0.7756 (3) | 0.2090 (4) | 0.2061 (4) | 0.0098 (5) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.00496 (10) | 0.01339 (8) | 0.00745 (13) | 0.00006 (9) | −0.00025 (13) | −0.00182 (7) |
La2 | 0.00357 (13) | 0.01779 (15) | 0.00616 (19) | −0.00013 (18) | −0.00067 (17) | −0.00226 (14) |
La3 | 0.00384 (15) | 0.0290 (2) | 0.0145 (3) | −0.0001 (2) | −0.0002 (2) | −0.00762 (18) |
Ti11 | 0.0044 (3) | 0.0095 (2) | 0.0040 (4) | −0.0021 (5) | −0.0001 (4) | 0.00011 (19) |
Fe11 | 0.0044 (3) | 0.0095 (2) | 0.0040 (4) | −0.0021 (5) | −0.0001 (4) | 0.00011 (19) |
Ti12 | 0.0044 (3) | 0.0095 (2) | 0.0040 (4) | −0.0021 (5) | −0.0001 (4) | 0.00011 (19) |
Fe12 | 0.0044 (3) | 0.0095 (2) | 0.0040 (4) | −0.0021 (5) | −0.0001 (4) | 0.00011 (19) |
Ti13 | 0.0044 (3) | 0.0095 (2) | 0.0040 (4) | −0.0021 (5) | −0.0001 (4) | 0.00011 (19) |
Fe13 | 0.0044 (3) | 0.0095 (2) | 0.0040 (4) | −0.0021 (5) | −0.0001 (4) | 0.00011 (19) |
Ti21 | 0.0043 (3) | 0.0093 (2) | 0.0039 (4) | −0.0022 (5) | 0.0001 (4) | 0.00073 (19) |
Fe21 | 0.0043 (3) | 0.0093 (2) | 0.0039 (4) | −0.0022 (5) | 0.0001 (4) | 0.00073 (19) |
Ti22 | 0.0043 (3) | 0.0093 (2) | 0.0039 (4) | −0.0022 (5) | 0.0001 (4) | 0.00073 (19) |
Fe22 | 0.0043 (3) | 0.0093 (2) | 0.0039 (4) | −0.0022 (5) | 0.0001 (4) | 0.00073 (19) |
Ti23 | 0.0043 (3) | 0.0093 (2) | 0.0039 (4) | −0.0022 (5) | 0.0001 (4) | 0.00073 (19) |
Fe23 | 0.0043 (3) | 0.0093 (2) | 0.0039 (4) | −0.0022 (5) | 0.0001 (4) | 0.00073 (19) |
O1 | 0.0014 (8) | 0.0201 (9) | 0.0122 (11) | 0.0005 (8) | −0.0001 (6) | 0.0000 (7) |
O2 | 0.0109 (11) | 0.0158 (8) | 0.0043 (9) | −0.0003 (7) | 0.0007 (7) | 0.0024 (6) |
O3 | 0.0090 (10) | 0.0156 (8) | 0.0049 (9) | 0.0001 (6) | 0.0012 (6) | 0.0030 (6) |
Average | Minimum | Maximum | |
La1—Ti11i | 3.436 (3) | 3.436 (3) | 3.436 (3) |
La1—Ti11 | 3.371 (3) | 3.371 (3) | 3.371 (3) |
La1—Ti11ii | 3.341 (2) | 3.341 (2) | 3.341 (2) |
La1—Fe11i | 3.436 (3) | 3.436 (3) | 3.436 (3) |
La1—Fe11 | 3.371 (3) | 3.371 (3) | 3.371 (3) |
La1—Fe11ii | 3.341 (2) | 3.341 (2) | 3.341 (2) |
La1—Ti13ii | 3.3261 (16) | 3.3261 (16) | 3.3261 (16) |
La1—Fe13ii | 3.3261 (16) | 3.3261 (16) | 3.3261 (16) |
La1—Ti21iii | 3.426 (3) | 3.426 (3) | 3.426 (3) |
La1—Ti21iv | 3.358 (3) | 3.358 (3) | 3.358 (3) |
La1—Ti21ii | 3.353 (2) | 3.353 (2) | 3.353 (2) |
La1—Fe21iii | 3.426 (3) | 3.426 (3) | 3.426 (3) |
La1—Fe21iv | 3.358 (3) | 3.358 (3) | 3.358 (3) |
La1—Fe21ii | 3.353 (2) | 3.353 (2) | 3.353 (2) |
La1—Ti23ii | 3.3378 (15) | 3.3378 (15) | 3.3378 (15) |
La1—Fe23ii | 3.3378 (15) | 3.3378 (15) | 3.3378 (15) |
La1—O1i | 2.45 (4) | 2.44 (2) | 2.47 (7) |
La1—O1 | 3.13 (4) | 3.12 (2) | 3.13 (7) |
La1—O2 | 2.481 (18) | 2.425 (18) | 2.536 (18) |
La1—O2v | 3.187 (18) | 3.136 (18) | 3.238 (18) |
La1—O3iv | 2.465 (17) | 2.424 (17) | 2.507 (18) |
La1—O3v | 3.197 (17) | 3.160 (18) | 3.235 (17) |
La1—Ti121vi | 3.460 (3) | 3.460 (3) | 3.460 (3) |
La1—Ti121vii | 3.365 (3) | 3.365 (3) | 3.365 (3) |
La1—Fe121vi | 3.460 (3) | 3.460 (3) | 3.460 (3) |
La1—Fe121vii | 3.365 (3) | 3.365 (3) | 3.365 (3) |
La1—Ti221vi | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La1—Ti221vii | 3.336 (3) | 3.336 (3) | 3.336 (3) |
La1—Fe221vi | 3.420 (3) | 3.420 (3) | 3.420 (3) |
La1—Fe221vii | 3.336 (3) | 3.336 (3) | 3.336 (3) |
La1—O11viii | 3.09 (5) | 2.94 (7) | 3.23 (2) |
La1—O11ix | 3.04 (5) | 2.40 (2) | 3.68 (7) |
La1—O21vi | 2.733 (10) | 2.654 (3) | 2.813 (17) |
La1—O21viii | 2.910 (10) | 2.893 (2) | 2.927 (17) |
La1—O31vi | 2.684 (10) | 2.627 (3) | 2.742 (17) |
La1—O31x | 2.904 (9) | 2.893 (17) | 2.916 (2) |
La2—Ti13i | 3.3960 (18) | 3.3960 (18) | 3.3960 (18) |
La2—Ti13xi | 3.3576 (9) | 3.3576 (9) | 3.3576 (9) |
La2—Fe13i | 3.3960 (18) | 3.3960 (18) | 3.3960 (18) |
La2—Fe13xi | 3.3576 (9) | 3.3576 (9) | 3.3576 (9) |
La2—Ti23iii | 3.3895 (18) | 3.3895 (18) | 3.3895 (18) |
La2—Fe23iii | 3.3895 (18) | 3.3895 (18) | 3.3895 (18) |
La2—O1i | 2.56 (7) | 2.56 (7) | 2.56 (7) |
La2—O2 | 2.45 (2) | 2.45 (2) | 2.45 (2) |
La2—O2xii | 2.50 (2) | 2.50 (2) | 2.50 (2) |
La2—O2v | 2.43 (2) | 2.43 (2) | 2.43 (2) |
La2—O2xi | 2.55 (2) | 2.55 (2) | 2.55 (2) |
La2—O3iv | 2.395 (19) | 2.395 (19) | 2.395 (19) |
La2—O3v | 2.457 (19) | 2.457 (19) | 2.457 (19) |
La2—O11viii | 3.26 (7) | 3.26 (7) | 3.26 (7) |
La2—O21vi | 3.212 (17) | 3.212 (17) | 3.212 (17) |
La2—O31vi | 3.217 (17) | 3.217 (17) | 3.217 (17) |
Ti11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Ti11—O2 | 1.944 (18) | 1.944 (18) | 1.944 (18) |
Ti11—O2xiii | 2.005 (17) | 2.005 (17) | 2.005 (17) |
Ti11—La11vi | 3.389 (3) | 3.389 (3) | 3.389 (3) |
Ti11—La11vii | 3.408 (3) | 3.408 (3) | 3.408 (3) |
Ti11—La11ix | 3.358 (2) | 3.358 (2) | 3.358 (2) |
Ti11—O11vii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Ti11—O21vii | 1.928 (3) | 1.928 (3) | 1.928 (3) |
Ti11—O21viii | 2.130 (3) | 2.130 (3) | 2.130 (3) |
Fe11—O1 | 2.00 (2) | 2.00 (2) | 2.00 (2) |
Fe11—O2 | 1.944 (18) | 1.944 (18) | 1.944 (18) |
Fe11—O2xiii | 2.005 (17) | 2.005 (17) | 2.005 (17) |
Fe11—La11vi | 3.389 (3) | 3.389 (3) | 3.389 (3) |
Fe11—La11vii | 3.408 (3) | 3.408 (3) | 3.408 (3) |
Fe11—La11ix | 3.358 (2) | 3.358 (2) | 3.358 (2) |
Fe11—O11vii | 1.98 (3) | 1.98 (3) | 1.98 (3) |
Fe11—O21vii | 1.928 (3) | 1.928 (3) | 1.928 (3) |
Fe11—O21viii | 2.130 (3) | 2.130 (3) | 2.130 (3) |
Ti13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Ti13—O2 | 1.820 (19) | 1.820 (19) | 1.820 (19) |
Ti13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Ti13—La11viii | 3.4452 (15) | 3.4452 (15) | 3.4452 (15) |
Ti13—La31vii | 3.4983 (18) | 3.4983 (18) | 3.4983 (18) |
Ti13—O11vii | 2.02 (8) | 2.02 (8) | 2.02 (8) |
Ti13—O21vii | 2.296 (16) | 2.296 (16) | 2.296 (16) |
Ti13—O21viii | 1.714 (17) | 1.714 (17) | 1.714 (17) |
Fe13—O1 | 2.00 (8) | 2.00 (8) | 2.00 (8) |
Fe13—O2 | 1.820 (19) | 1.820 (19) | 1.820 (19) |
Fe13—O2xiii | 1.87 (2) | 1.87 (2) | 1.87 (2) |
Fe13—La11viii | 3.4452 (15) | 3.4452 (15) | 3.4452 (15) |
Fe13—La31vii | 3.4983 (18) | 3.4983 (18) | 3.4983 (18) |
Fe13—O11vii | 2.02 (8) | 2.02 (8) | 2.02 (8) |
Fe13—O21vii | 2.296 (16) | 2.296 (16) | 2.296 (16) |
Fe13—O21viii | 1.714 (17) | 1.714 (17) | 1.714 (17) |
Ti21—O1xiv | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Ti21—O3 | 1.940 (17) | 1.940 (17) | 1.940 (17) |
Ti21—O3xv | 2.020 (18) | 2.020 (18) | 2.020 (18) |
Ti21—La11vi | 3.396 (3) | 3.396 (3) | 3.396 (3) |
Ti21—La11vii | 3.418 (3) | 3.418 (3) | 3.418 (3) |
Ti21—La11xvi | 3.4910 (19) | 3.4910 (19) | 3.4910 (19) |
Ti21—La11xvii | 3.346 (2) | 3.346 (2) | 3.346 (2) |
Ti21—O11vii | 2.09 (3) | 2.09 (3) | 2.09 (3) |
Ti21—O31xviii | 1.964 (3) | 1.964 (3) | 1.964 (3) |
Ti21—O31viii | 2.097 (3) | 2.097 (3) | 2.097 (3) |
Fe21—O1xiv | 1.99 (2) | 1.99 (2) | 1.99 (2) |
Fe21—O3 | 1.940 (17) | 1.940 (17) | 1.940 (17) |
Fe21—O3xv | 2.020 (18) | 2.020 (18) | 2.020 (18) |
Fe21—La11vi | 3.396 (3) | 3.396 (3) | 3.396 (3) |
Fe21—La11vii | 3.418 (3) | 3.418 (3) | 3.418 (3) |
Fe21—La11xvi | 3.4910 (19) | 3.4910 (19) | 3.4910 (19) |
Fe21—La11xvii | 3.346 (2) | 3.346 (2) | 3.346 (2) |
Fe21—O11vii | 2.09 (3) | 2.09 (3) | 2.09 (3) |
Fe21—O31xviii | 1.964 (3) | 1.964 (3) | 1.964 (3) |
Fe21—O31viii | 2.097 (3) | 2.097 (3) | 2.097 (3) |
Ti23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Ti23—O3 | 1.772 (19) | 1.772 (19) | 1.772 (19) |
Ti23—O3xv | 1.883 (19) | 1.883 (19) | 1.883 (19) |
Ti23—La11xvi | 3.4885 (15) | 3.4885 (15) | 3.4885 (15) |
Ti23—La31vii | 3.4632 (18) | 3.4632 (18) | 3.4632 (18) |
Ti23—O11vii | 1.99 (8) | 1.99 (8) | 1.99 (8) |
Ti23—O31xviii | 2.321 (16) | 2.321 (16) | 2.321 (16) |
Ti23—O31viii | 1.837 (17) | 1.837 (17) | 1.837 (17) |
Fe23—O1xiv | 2.01 (8) | 2.01 (8) | 2.01 (8) |
Fe23—O3 | 1.772 (19) | 1.772 (19) | 1.772 (19) |
Fe23—O3xv | 1.883 (19) | 1.883 (19) | 1.883 (19) |
Fe23—La11xvi | 3.4885 (15) | 3.4885 (15) | 3.4885 (15) |
Fe23—La31vii | 3.4632 (18) | 3.4632 (18) | 3.4632 (18) |
Fe23—O11vii | 1.99 (8) | 1.99 (8) | 1.99 (8) |
Fe23—O31xviii | 2.321 (16) | 2.321 (16) | 2.321 (16) |
Fe23—O31viii | 1.837 (17) | 1.837 (17) | 1.837 (17) |
O1—O2 | 2.83 (6) | 2.76 (8) | 2.95 (8) |
O1—O2xiii | 2.78 (6) | 2.76 (8) | 2.79 (3) |
O1—O3iv | 2.81 (6) | 2.73 (8) | 2.90 (8) |
O1—O3xiii | 2.79 (6) | 2.74 (8) | 2.81 (3) |
O1—La11viii | 2.78 (5) | 2.60 (7) | 2.96 (2) |
O1—La11ix | 2.59 (5) | 2.47 (7) | 2.71 (2) |
O1—Ti121vii | 2.06 (8) | 2.06 (8) | 2.06 (8) |
O1—Fe121vii | 2.06 (8) | 2.06 (8) | 2.06 (8) |
O1—Ti221vii | 1.98 (8) | 1.98 (8) | 1.98 (8) |
O1—Fe221vii | 1.98 (8) | 1.98 (8) | 1.98 (8) |
O1—O11xix | 3.58 (8) | 2.60 (10) | 4.09 (10) |
O1—O11xx | 3.45 (7) | 3.06 (7) | 3.84 (7) |
O1—O21vii | 2.82 (6) | 2.65 (8) | 3.09 (8) |
O1—O21viii | 2.79 (6) | 2.39 (8) | 3.03 (8) |
O1—O31vii | 2.81 (6) | 2.70 (8) | 3.00 (8) |
O1—O31x | 2.78 (6) | 2.44 (8) | 2.96 (8) |
O2—O2xii | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2xxi | 2.85 (3) | 2.85 (3) | 2.85 (3) |
O2—O2v | 2.82 (3) | 2.73 (3) | 2.88 (2) |
O2—O2xiii | 2.82 (3) | 2.73 (3) | 2.88 (2) |
O2—O3iv | 3.57 (3) | 3.42 (3) | 3.71 (3) |
O2—O3xii | 2.93 (3) | 2.93 (3) | 2.93 (3) |
O2—O3xxii | 2.77 (3) | 2.77 (3) | 2.77 (3) |
O2—La11vi | 2.767 (18) | 2.743 (18) | 2.790 (18) |
O2—La11ix | 2.751 (18) | 2.719 (17) | 2.784 (18) |
O2—La31vi | 2.50 (2) | 2.50 (2) | 2.50 (2) |
O2—La31ix | 2.44 (2) | 2.44 (2) | 2.44 (2) |
O2—Ti121vii | 2.024 (17) | 2.024 (17) | 2.024 (17) |
O2—Ti121ix | 2.163 (18) | 2.163 (18) | 2.163 (18) |
O2—Fe121vii | 2.024 (17) | 2.024 (17) | 2.024 (17) |
O2—Fe121ix | 2.163 (18) | 2.163 (18) | 2.163 (18) |
O2—O11vii | 2.83 (6) | 2.66 (3) | 3.05 (8) |
O2—O11ix | 2.77 (6) | 2.39 (8) | 3.51 (8) |
O2—O21vi | 3.36 (2) | 3.27 (3) | 3.53 (2) |
O2—O21viii | 2.78 (2) | 2.62 (3) | 2.953 (18) |
O2—O21ix | 2.78 (2) | 2.588 (18) | 3.00 (3) |
O3—O3xii | 2.86 (3) | 2.86 (3) | 2.86 (3) |
O3—O3xxi | 2.86 (3) | 2.86 (3) | 2.86 (3) |
O3—O3xxiii | 2.84 (3) | 2.74 (3) | 2.91 (3) |
O3—O3xv | 2.84 (3) | 2.74 (3) | 2.91 (3) |
O3—La11vi | 2.756 (17) | 2.725 (17) | 2.786 (18) |
O3—La11xvii | 2.761 (17) | 2.724 (18) | 2.798 (17) |
O3—La31xxiv | 2.529 (19) | 2.529 (19) | 2.529 (19) |
O3—La31vi | 2.468 (19) | 2.468 (19) | 2.468 (19) |
O3—La31xvii | 2.463 (19) | 2.463 (19) | 2.463 (19) |
O3—La31xxv | 3.04 (2) | 3.04 (2) | 3.04 (2) |
O3—Ti221xviii | 2.030 (18) | 2.030 (18) | 2.030 (18) |
O3—Ti221ix | 2.180 (17) | 2.180 (17) | 2.180 (17) |
O3—Fe221xviii | 2.030 (18) | 2.030 (18) | 2.030 (18) |
O3—Fe221ix | 2.180 (17) | 2.180 (17) | 2.180 (17) |
O3—O11xxvi | 3.31 (7) | 3.31 (7) | 3.31 (7) |
O3—O11vii | 2.85 (6) | 2.74 (3) | 3.03 (8) |
O3—O11xvii | 2.80 (6) | 2.41 (8) | 3.51 (8) |
O3—O11xxv | 3.42 (7) | 3.42 (7) | 3.42 (7) |
O3—O31xxvii | 3.26 (2) | 3.14 (3) | 3.41 (2) |
O3—O31viii | 2.79 (2) | 2.66 (3) | 2.939 (17) |
O3—O31ix | 2.78 (2) | 2.628 (18) | 2.89 (2) |
La11—Ti121 | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La11—Ti121xxviii | 3.366 (3) | 3.366 (3) | 3.366 (3) |
La11—Ti121xxix | 3.425 (3) | 3.425 (3) | 3.425 (3) |
La11—Fe121 | 3.417 (3) | 3.417 (3) | 3.417 (3) |
La11—Fe121xxviii | 3.366 (3) | 3.366 (3) | 3.366 (3) |
La11—Fe121xxix | 3.425 (3) | 3.425 (3) | 3.425 (3) |
La11—Ti221xiv | 3.443 (3) | 3.443 (3) | 3.443 (3) |
La11—Ti221xxx | 3.404 (3) | 3.404 (3) | 3.404 (3) |
La11—Ti221xxix | 3.407 (3) | 3.407 (3) | 3.407 (3) |
La11—Fe221xiv | 3.443 (3) | 3.443 (3) | 3.443 (3) |
La11—Fe221xxx | 3.404 (3) | 3.404 (3) | 3.404 (3) |
La11—Fe221xxix | 3.407 (3) | 3.407 (3) | 3.407 (3) |
La11—O11 | 3.28 (5) | 2.95 (2) | 3.60 (7) |
La11—O11xxviii | 2.43 (5) | 2.18 (7) | 2.67 (2) |
La11—O21 | 2.395 (10) | 2.387 (3) | 2.402 (17) |
La11—O21xxxi | 3.127 (10) | 2.963 (17) | 3.292 (3) |
La11—O31xiv | 2.361 (10) | 2.335 (17) | 2.388 (2) |
La11—O31xxxi | 3.171 (9) | 3.059 (17) | 3.283 (2) |
La31—O11 | 2.58 (7) | 2.58 (7) | 2.58 (7) |
La31—O11xxviii | 3.09 (7) | 3.09 (7) | 3.09 (7) |
La31—O21 | 3.093 (17) | 3.093 (17) | 3.093 (17) |
La31—O31xiv | 2.973 (17) | 2.973 (17) | 2.973 (17) |
Ti121—O11 | 2.16 (8) | 2.16 (8) | 2.16 (8) |
Ti121—O21 | 2.140 (17) | 2.140 (17) | 2.140 (17) |
Ti121—O21xxxii | 1.739 (17) | 1.739 (17) | 1.739 (17) |
Fe121—O11 | 2.16 (8) | 2.16 (8) | 2.16 (8) |
Fe121—O21 | 2.140 (17) | 2.140 (17) | 2.140 (17) |
Fe121—O21xxxii | 1.739 (17) | 1.739 (17) | 1.739 (17) |
Ti221—O11iv | 2.19 (8) | 2.19 (8) | 2.19 (8) |
Ti221—O31 | 2.078 (17) | 2.078 (17) | 2.078 (17) |
Ti221—O31xxxiii | 1.746 (17) | 1.746 (17) | 1.746 (17) |
Fe221—O11iv | 2.19 (8) | 2.19 (8) | 2.19 (8) |
Fe221—O31 | 2.078 (17) | 2.078 (17) | 2.078 (17) |
Fe221—O31xxxiii | 1.746 (17) | 1.746 (17) | 1.746 (17) |
O11—O21 | 2.98 (6) | 2.88 (2) | 3.06 (8) |
O11—O21xxxii | 2.82 (6) | 2.10 (8) | 3.29 (2) |
O11—O31xiv | 2.99 (6) | 2.98 (2) | 3.00 (8) |
O11—O31xxxii | 2.87 (6) | 2.17 (8) | 3.32 (2) |
O21—O21xxxii | 2.832 (16) | 2.77 (2) | 2.908 (3) |
O21—O21xxxi | 2.832 (16) | 2.77 (2) | 2.908 (3) |
O21—O31xiv | 3.574 (18) | 3.28 (2) | 3.93 (2) |
O31—O31xxxiii | 2.843 (16) | 2.80 (2) | 2.896 (3) |
O31—O31xxxiv | 2.843 (16) | 2.80 (2) | 2.896 (3) |
Symmetry codes: (i) x1, x2, x3−1, x4; (ii) −x1, −x2−1/2, x3−1/2, −x4+1/2; (iii) x1−1, x2, x3−1, x4; (iv) x1−1, x2, x3, x4; (v) −x1, −x2+1/2, x3−1/2, −x4+1/2; (vi) x1+3/4, x2+1/2, x3, x4+1/4; (vii) x1+3/4, x2+1/2, x3+1, x4+1/4; (viii) −x1+1/4, −x2−1, x3+1/2, −x4+1/4; (ix) −x1+1/4, −x2, x3+1/2, −x4+1/4; (x) −x1−3/4, −x2−1, x3+1/2, −x4+1/4; (xi) x1+3/4, x2+1, −x3−1/2, x4+1/4; (xii) −x1−1, −x2, −x3, −x4+1/2; (xiii) −x1, −x2+1/2, x3+1/2, −x4+1/2; (xiv) x1+1, x2, x3, x4; (xv) −x1+1, −x2+1/2, x3+1/2, −x4+1/2; (xvi) −x1+5/4, −x2−1, x3+1/2, −x4+1/4; (xvii) −x1+5/4, −x2, x3+1/2, −x4+1/4; (xviii) x1+7/4, x2+1/2, x3+1, x4+1/4; (xix) −x1+1/4, −x2−1, x3+3/2, −x4+1/4; (xx) −x1+1/4, −x2, x3+3/2, −x4+1/4; (xxi) −x1+3/4, −x2−1/2, −x3, −x4+3/4; (xxii) −x1−1/4, −x2−1/2, −x3, −x4+3/4; (xxiii) −x1+1, −x2+1/2, x3−1/2, −x4+1/2; (xxiv) −x1, −x2−1, −x3, −x4+1/2; (xxv) x1, x2+3/2, −x3+1/2, x4; (xxvi) −x1, −x2−1, −x3+1, −x4+1/2; (xxvii) x1+7/4, x2+1/2, x3, x4+1/4; (xxviii) x1, x2, x3+1, x4; (xxix) −x1−1, −x2+1/2, x3+1/2, −x4+1/2; (xxx) x1+1, x2, x3+1, x4; (xxxi) −x1−1, −x2−1/2, x3+1/2, −x4+1/2; (xxxii) −x1−1, −x2−1/2, x3−1/2, −x4+1/2; (xxxiii) −x1−2, −x2−1/2, x3−1/2, −x4+1/2; (xxxiv) −x1−2, −x2−1/2, x3+1/2, −x4+1/2. |
Experimental details
(n5_090K) | (n5_150K) | (n5_200K) | (n5_250K) | |
Crystal data | ||||
Chemical formula | Fe0.615La3.333O11.333Ti2.718 | Fe0.615La3.333O11.333Ti2.718 | Fe0.615La3.333O11.333Ti2.718 | Fe0.615La3.333O11.333Ti2.718 |
Mr | 808.8 | 808.8 | 808.8 | 808.8 |
Crystal system, space group | Monoclinic, X21/b(αβ0)00† | Monoclinic, X21/b(αβ0)00‡ | Monoclinic, X21/b(αβ0)00§ | Monoclinic, X21/b(αβ0)00†† |
Temperature (K) | 90 | 150 | 200 | 250 |
Wave vectors | q = 0.083333b* | q = 0.083333b* | q = 0.083333b* | q = 0.083333b* |
a, b, c (Å) | 7.827 (5), 5.218 (4), 5.537 (3) | 7.8266 (15), 5.2203 (13), 5.5404 (11) | 7.8295 (16), 5.2213 (14), 5.5418 (12) | 7.8339 (17), 5.2222 (15), 5.5444 (13) |
γ (°) | 90.02 (5) | 89.988 (16) | 89.994 (17) | 90.007 (17) |
V (Å3) | 226.1 (3) | 226.37 (8) | 226.55 (9) | 226.82 (10) |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 18.68 | 18.66 | 18.61 | 18.62 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | Bruker CCD diffractometer | Bruker CCD diffractometer | Bruker CCD diffractometer | Bruker CCD diffractometer |
Absorption correction | – | – | – | – |
Tmin, Tmax | – | – | – | – |
No. of measured, independent and observed [I > 3σ(I)] reflections | 53568, 7093, 6809 | 50994, 6469, 6210 | 51050, 6471, 6204 | 58927, 6510, 6146 |
Rint | 0.038 | 0.038 | 0.038 | 0.045 |
(sin θ/λ)max (Å−1) | 0.878 | 0.835 | 0.835 | 0.837 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.029, 0.043, 2.66 | 0.029, 0.043, 2.66 | 0.029, 0.042, 2.59 | 0.033, 0.048, 2.72 |
No. of reflections | 7093 | 6469 | 6471 | 6510 |
No. of parameters | 147 | 147 | 147 | 146 |
Δρmax, Δρmin (e Å−3) | 5.27, −3.60 | 4.28, −3.18 | 4.15, −3.30 | 4.63, −3.21 |
(n5_295K) | (n5_320K) | (n5_350K) | (n6_090K) | |
Crystal data | ||||
Chemical formula | Fe0.615La3.333O11.333Ti2.718 | Fe0.615La3.333O11.333Ti2.718 | Fe0.615La3.333O11.333Ti2.718 | Fe0.571La3.429O11.429Ti2.858 |
Mr | 808.8 | 808.8 | 808.8 | 827.9 |
Crystal system, space group | Monoclinic, X21/b(αβ0)00‡‡ | Monoclinic, X21/b(αβ0)00§§ | Monoclinic, X21/b(αβ0)00††† | Monoclinic, X21/b(αβ0)00‡‡‡ |
Temperature (K) | 293 | 320 | 350 | 90 |
Wave vectors | q = 0.083333b* | q = 0.083333b* | q = 0.083333b* | q = 0.071429b* |
a, b, c (Å) | 7.8370 (16), 5.2237 (13), 5.5459 (12) | 7.8394 (15), 5.2244 (13), 5.54680 (11) | 7.8422 (16), 5.2254 (14), 5.5484 (12) | 7.821 (2), 5.2697 (18), 5.5468 (18) |
γ (°) | 90.001 (17) | 89.997 (16) | 89.998 (17) | 90.02 (2) |
V (Å3) | 227.04 (9) | 227.18 (8) | 227.37 (9) | 228.62 (11) |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | ?, λ = 0.71069 Å | ?, λ = 0.71069 Å |
µ (mm−1) | 18.60 | 18.59 | 18.58 | 18.96 |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | Bruker CCD diffractometer | Bruker CCD diffractometer | Bruker CCD diffractometer | Bruker CCD diffractometer |
Absorption correction | – | – | – | – |
Tmin, Tmax | – | – | – | – |
No. of measured, independent and observed [I > 3σ(I)] reflections | 50644, 5368, 5074 | 58267, 6525, 6149 | 58567, 6517, 6166 | 48590, 12253, 11223 |
Rint | 0.042 | 0.044 | 0.045 | 0.055 |
(sin θ/λ)max (Å−1) | 0.782 | 0.837 | 0.836 | 0.892 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.030, 0.045, 2.77 | 0.034, 0.050, 2.84 | 0.034, 0.050, 2.83 | 0.068, 0.090, 3.09 |
No. of reflections | 5368 | 6525 | 6517 | 12253 |
No. of parameters | 147 | 147 | 147 | 161 |
Δρmax, Δρmin (e Å−3) | 3.58, −2.79 | 5.32, −4.41 | 4.28, −3.74 | 19.06, −4.36 |
(n6_140K) | (n6_200K) | (n6_250K) | (n6_295K) | |
Crystal data | ||||
Chemical formula | Fe0.571La3.429O11.429Ti2.858 | Fe0.571La3.429O11.429Ti2.858 | Fe0.571La3.429O11.429Ti2.858 | Fe0.571La3.429O11.429Ti2.858 |
Mr | 827.9 | 827.9 | 827.9 | 827.9 |
Crystal system, space group | Monoclinic, X21/b(αβ0)00§§§ | Monoclinic, X21/b(αβ0)00†††† | Monoclinic, X21/b(αβ0)00‡‡‡‡ | Monoclinic, X21/b(αβ0)00§§§§ |
Temperature (K) | 140 | 200 | 250 | 295 |
Wave vectors | q = 0.071429b* | q = 0.071429b* | q = 0.071429b* | q = 0.071429b* |
a, b, c (Å) | 7.8248 (18), 5.2721 (14), 5.5483 (16) | 7.8267 (19), 5.2714 (16), 5.5503 (17) | 7.8302 (19), 5.2737 (16), 5.5518 (18) | 7.8367 (18), 5.2775 (14), 5.5561 (17) |
γ (°) | 90.007 (17) | 90.019 (17) | 90.001 (18) | 90.044 (17) |
V (Å3) | 228.88 (10) | 228.99 (11) | 229.26 (12) | 229.79 (11) |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 18.94 | 18.93 | 18.91 | 18.86 |
Crystal size (mm) | 0.01 × 0.08 × 0.01 | 0.12 × 0.08 × 0.01 | 0.12 × 0.08 × 0.01 | 0.12 × 0.08 × 0.01 |
Data collection | ||||
Diffractometer | MarResearch Mar345dtb diffractometer | MarResearch Mar345dtb diffractometer | MarResearch Mar345dtb diffractometer | MarResearch Mar345dtb diffractometer |
Absorption correction | Numerical SADABS (version(2008/1) | Numerical SADABS (version2008/1) | Numerical SADABS (version2008/1) | Numerical SADABS (version2008/1) |
Tmin, Tmax | 0.338, 0.748 | 0.341, 0.748 | 0.343, 0.748 | 0.367, 0.748 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 55250, 12312, 11441 | 56173, 12184, 11268 | 56192, 12311, 11385 | 37403, 12067, 11548 |
Rint | 0.048 | 0.048 | 0.047 | 0.041 |
(sin θ/λ)max (Å−1) | 0.892 | 0.891 | 0.891 | 0.892 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.062, 0.084, 3.22 | 0.064, 0.084, 3.29 | 0.063, 0.083, 3.22 | 0.066, 0.090, 3.23 |
No. of reflections | 12312 | 12184 | 12311 | 12067 |
No. of parameters | 161 | 161 | 161 | 161 |
Δρmax, Δρmin (e Å−3) | 17.47, −4.75 | 20.11, −4.91 | 18.95, −4.56 | 1.31, −1.11 |
(n6_320K) | (n6_350K) | |
Crystal data | ||
Chemical formula | Fe0.571La3.429O11.429Ti2.858 | Fe0.571La3.429O11.429Ti2.858 |
Mr | 827.9 | 827.9 |
Crystal system, space group | Monoclinic, X21/b(αβ0)0013 | Monoclinic, X21/b(αβ0)0014 |
Temperature (K) | 320 | 350 |
Wave vectors | q = 0.071429b* | q = 0.071429b* |
a, b, c (Å) | 7.8339 (19), 5.2752 (13), 5.5520 (18) | 7.8379 (18), 5.2768 (13), 5.5545 (14) |
γ (°) | 89.990 (16) | 89.996 (17) |
V (Å3) | 229.44 (10) | 229.73 (10) |
Z | 1 | 1 |
Radiation type | Mo Kα | Mo Kα |
µ (mm−1) | 18.89 | 18.87 |
Crystal size (mm) | 0.12 × 0.08 × 0.01 | 0.12 × 0.08 × 0.01 |
Data collection | ||
Diffractometer | MarResearch Mar345dtb diffractometer | Marresearch Mar345dtb diffractometer |
Absorption correction | Numerical SADABS (version 2008/1) | Numerical SADABS (version 2008/1) |
Tmin, Tmax | 0.353, 0.748 | 0.349, 0.748 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 52264, 11906, 10996 | 56062, 12281, 11137 |
Rint | 0.046 | 0.048 |
(sin θ/λ)max (Å−1) | 0.877 | 0.892 |
Refinement | ||
R[F2 > 2σ(F2)], wR(F2), S | 0.062, 0.084, 3.25 | 0.062, 0.082, 3.09 |
No. of reflections | 11906 | 12281 |
No. of parameters | 161 | 161 |
Δρmax, Δρmin (e Å−3) | 18.21, −5.15 | 18.03, −4.21 |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
†† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
§§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
††† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+1/2, x2, x3, x4+1/2; (6) −x1+3/4, −x2, x3+1/2, −x4+3/4; (7) −x1+1/2, −x2, −x3, −x4; (8) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (9) x1+3/4, x2+1/2, x3, x4+1/4; (10) −x1, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (12) x1+3/4, x2, −x3+1/2, x4+1/4; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
‡‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
§§§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
†††† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
‡‡‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
§§§§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
13 Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.
14 Symmetry operations: (1) x1, x2, x3, x4; (2) −x1+1/4, −x2, x3+1/2, −x4+1/4; (3) −x1, −x2, −x3, −x4+1/2; (4) x1, x2+1/2, −x3+1/2, x4; (5) x1+3/4, x2+1/2, x3, x4+1/4; (6) −x1, −x2+1/2, x3+1/2, −x4+1/2; (7) −x1+3/4, −x2+1/2, −x3, −x4+3/4; (8) x1+3/4, x2, −x3+1/2, x4+1/4; (9) x1+1/2, x2, x3, x4+1/2; (10) −x1+3/4, −x2, x3+1/2, −x4+3/4; (11) −x1+1/2, −x2, −x3, −x4; (12) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (13) x1+1/4, x2+1/2, x3, x4+3/4; (14) −x1+1/2, −x2+1/2, x3+1/2, −x4; (15) −x1+1/4, −x2+1/2, −x3, −x4+1/4; (16) x1+1/4, x2, −x3+1/2, x4+3/4.