A variable-temperature single-crystal X-ray diffraction study of a synthetic BaTiO
3 perovskite has been performed over the temperature range 298-778 K. A transition from a tetragonal (
P4
mm) to a cubic (
) phase has been revealed near 413 K. In the non-centrosymmetric
P4
mm symmetry group, both Ti and O atoms are displaced along the
c-axis in opposite directions with regard to the Ba position fixed at the origin, so that Ti
4+ and Ba
2+ cations occupy off-center positions in the TiO
6 and BaO
12 polyhedra, respectively. Smooth temperature-dependent changes of the atomic coordinates become discontinuous with the phase transition. Our observations imply that the cations remain off-center even in the high-temperature cubic phase. The temperature dependence of the mean-square displacements of Ti in the cubic phase includes a significant static component which means that Ti atoms are statistically distributed in the off-center positions.
Supporting information
| Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615022544/bp5079sup1.cif Contains datablocks BaTiO3_298K, BaTiO3_303K, BaTiO3_323K, BaTiO3_343K, BaTiO3_363K, BaTiO3_378K, BaTiO3_388K, BaTiO3_398K, BaTiO3_413K, BaTiO3_423K, BaTiO3_448K, BaTiO3_473K, BaTiO3_498K, BaTiO3_548K, BaTiO3_598K, BaTiO3_648K, BaTiO3_698K, BaTiO3_748K, BaTiO3_778K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_298Ksup2.hkl Contains datablock BaTiO3_298K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_303Ksup3.hkl Contains datablock BaTiO3_303K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_323Ksup4.hkl Contains datablock BaTiO3_323K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_343Ksup5.hkl Contains datablock BaTiO3_343K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_363Ksup6.hkl Contains datablock BaTiO3_363K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_378Ksup7.hkl Contains datablock BaTiO3_378K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_388Ksup8.hkl Contains datablock BaTiO3_388K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_398Ksup9.hkl Contains datablock BaTiO3_398K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_413Ksup10.hkl Contains datablock BaTiO3_413K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_423Ksup11.hkl Contains datablock BaTiO3_423K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_448Ksup12.hkl Contains datablock BaTiO3_448K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_473Ksup13.hkl Contains datablock BaTiO3_473K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_498Ksup14.hkl Contains datablock BaTiO3_498K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_548Ksup15.hkl Contains datablock BaTiO3_548K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_598Ksup16.hkl Contains datablock BaTiO3_598K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_648Ksup17.hkl Contains datablock BaTiO3_648K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_698Ksup18.hkl Contains datablock BaTiO3_698K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_748Ksup19.hkl Contains datablock BaTiO3_748K |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_778Ksup20.hkl Contains datablock BaTiO3_778K |
CCDC references: 1438856; 1438857; 1438858; 1438859; 1438860; 1438861; 1438862; 1438863; 1438864; 1438865; 1438866; 1438867; 1438868; 1438869; 1438870; 1438871; 1438872; 1438873; 1438874
For all compounds, data collection: WinAFC Version 1.03 (Rigaku Corporation, 1999); cell refinement: WinAFC Version 1.03 (Rigaku Corporation, 1999); data reduction: RADY (Sasaki, 1987); program(s) used to refine structure: RADY (Sasaki, 1987); molecular graphics: ATOMS for Windows (Dowty, 2000).
Crystal data top
BaO3Ti | Dx = 6.019 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 3.9925 (2) Å | µ = 18.04 mm−1 |
c = 4.0373 (3) Å | T = 298 K |
V = 64.35 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.011 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
595 independent reflections | 3 standard reflections every 100 reflections |
595 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.009 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.010 | (Δ/σ)max = 0.00003 |
S = 1.66 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
595 reflections | Extinction coefficient: 1.17 (2)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 18.04 mm−1 |
a = 3.9925 (2) Å | T = 298 K |
c = 4.0373 (3) Å | 0.14 mm (radius) |
V = 64.35 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 595 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.011 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
595 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.009 | 595 reflections |
wR(F2) = 0.010 | 14 parameters |
S = 1.66 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00337 (3) | |
Ti | 0.5000 | 0.5000 | 0.4898 (10) | 0.00536 (18) | |
O1 | 0.5000 | 0.5000 | 0.0216 (14) | 0.0057 (6) | |
O2 | 0.5000 | 0.0000 | 0.5132 (14) | 0.0054 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.003437 (1) | 0.003437 | 0.003249 (1) | 0.0 | 0.0 | 0.0 |
Ti | 0.005328 (1) | 0.005328 | 0.005437 (7) | 0.0 | 0.0 | 0.0 |
O1 | 0.005589 (4) | 0.005589 | 0.00591 (2) | 0.0 | 0.0 | 0.0 |
O2 | 0.005366 (5) | 0.004923 (5) | 0.005829 (11) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8245 (3) | Ti—O1ii | 2.147 (7) |
Ba—O2 | 2.877 (5) | Ti—O2 | 1.9985 (4) |
Ba—O2i | 2.801 (4) | O1—O2 | 2.815 (6) |
Ti—O1 | 1.890 (7) | O1ii—O2 | 2.863 (6) |
| | | |
O1—Ba—O2 | 59.16 (12) | O1—Ti—O2 | 92.7 (3) |
O1—Ba—O2i | 61.19 (12) | O1ii—Ti—O2 | 87.3 (3) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.019 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 3.9925 (2) Å | µ = 18.04 mm−1 |
c = 4.0371 (2) Å | T = 303 K |
V = 64.35 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.008 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
593 independent reflections | 3 standard reflections every 100 reflections |
593 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.009 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.010 | (Δ/σ)max = 0.00001 |
S = 1.21 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
593 reflections | Extinction coefficient: 1.22 (2)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 18.04 mm−1 |
a = 3.9925 (2) Å | T = 303 K |
c = 4.0371 (2) Å | 0.14 mm (radius) |
V = 64.35 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 593 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.008 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
593 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.009 | 593 reflections |
wR(F2) = 0.010 | 14 parameters |
S = 1.21 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.0035 (3) | |
Ti | 0.5000 | 0.5000 | 0.4889 (10) | 0.00529 (19) | |
O1 | 0.5000 | 0.5000 | 0.0219 (14) | 0.0057 (6) | |
O2 | 0.5000 | 0.0000 | 0.5130 (14) | 0.0055 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.003590 (1) | 0.003590 | 0.003315 (1) | 0.0 | 0.0 | 0.0 |
Ti | 0.005440 (1) | 0.005440 | 0.004941 (8) | 0.0 | 0.0 | 0.0 |
O1 | 0.005634 (4) | 0.005634 | 0.00585 (2) | 0.0 | 0.0 | 0.0 |
O2 | 0.005467 (5) | 0.004816 (5) | 0.006384 (10) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8245 (2) | Ti—O1ii | 2.152 (7) |
Ba—O2 | 2.876 (5) | Ti—O2 | 1.9986 (4) |
Ba—O2i | 2.802 (4) | O1—O2 | 2.813 (6) |
Ti—O1 | 1.885 (7) | O1ii—O2 | 2.865 (6) |
| | | |
O1—Ba—O2 | 59.13 (12) | O1—Ti—O2 | 92.8 (3) |
O1—Ba—O2i | 61.21 (12) | O1ii—Ti—O2 | 87.2 (3) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.013 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 3.9946 (1) Å | µ = 18.17 mm−1 |
c = 4.0375 (2) Å | T = 323 K |
V = 64.43 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.009 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
593 independent reflections | 3 standard reflections every 100 reflections |
593 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.009 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.011 | (Δ/σ)max = 0.00002 |
S = 1.35 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
593 reflections | Extinction coefficient: 1.23 (2)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 18.17 mm−1 |
a = 3.9946 (1) Å | T = 323 K |
c = 4.0375 (2) Å | 0.14 mm (radius) |
V = 64.43 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 593 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.009 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
593 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.009 | 593 reflections |
wR(F2) = 0.011 | 14 parameters |
S = 1.35 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00364 (3) | |
Ti | 0.5000 | 0.5000 | 0.4896 (11) | 0.00556 (19) | |
O1 | 0.5000 | 0.5000 | 0.0219 (14) | 0.0057 (7) | |
O2 | 0.5000 | 0.0000 | 0.5129 (15) | 0.0056 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.003719 (1) | 0.003719 | 0.003470 (1) | 0.0 | 0.0 | 0.0 |
Ti | 0.005639 (1) | 0.005639 | 0.005434 (8) | 0.0 | 0.0 | 0.0 |
O1 | 0.005744 (5) | 0.005744 | 0.00552 (2) | 0.0 | 0.0 | 0.0 |
O2 | 0.005614 (5) | 0.005131 (5) | 0.006148 (11) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8260 (2) | Ti—O1ii | 2.152 (7) |
Ba—O2 | 2.877 (5) | Ti—O2 | 1.9997 (4) |
Ba—O2i | 2.803 (4) | O1—O2 | 2.814 (6) |
Ti—O1 | 1.886 (7) | O1ii—O2 | 2.866 (6) |
| | | |
O1—Ba—O2 | 59.13 (12) | O1—Ti—O2 | 92.8 (3) |
O1—Ba—O2i | 61.20 (12) | O1ii—Ti—O2 | 87.2 (3) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.010 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 3.9962 (2) Å | µ = 18.08 mm−1 |
c = 4.0363 (3) Å | T = 343 K |
V = 64.46 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.008 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
592 independent reflections | 3 standard reflections every 100 reflections |
592 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.012 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.014 | (Δ/σ)max = 0.000003 |
S = 1.73 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
592 reflections | Extinction coefficient: 1.27 (3)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 18.08 mm−1 |
a = 3.9962 (2) Å | T = 343 K |
c = 4.0363 (3) Å | 0.14 mm (radius) |
V = 64.46 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 592 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.008 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
592 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.012 | 592 reflections |
wR(F2) = 0.014 | 14 parameters |
S = 1.73 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00394 (4) | |
Ti | 0.5000 | 0.5000 | 0.4907 (14) | 0.0059 (2) | |
O1 | 0.5000 | 0.5000 | 0.021 (2) | 0.0062 (9) | |
O2 | 0.5000 | 0.0000 | 0.512 (2) | 0.0059 (6) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.004074 (1) | 0.004074 | 0.003662 (1) | 0.0 | 0.0 | 0.0 |
Ti | 0.005994 (1) | 0.005994 | 0.005820 (9) | 0.0 | 0.0 | 0.0 |
O1 | 0.006128 (6) | 0.006128 | 0.00635 (3) | 0.0 | 0.0 | 0.0 |
O2 | 0.005816 (7) | 0.005415 (7) | 0.006356 (16) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8270 (3) | Ti—O1ii | 2.138 (11) |
Ba—O2 | 2.875 (7) | Ti—O2 | 2.0000 (5) |
Ba—O2i | 2.805 (6) | O1—O2 | 2.816 (9) |
Ti—O1 | 1.898 (11) | O1ii—O2 | 2.864 (9) |
| | | |
O1—Ba—O2 | 59.18 (15) | O1—Ti—O2 | 92.5 (3) |
O1—Ba—O2i | 61.13 (15) | O1ii—Ti—O2 | 87.5 (3) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.007 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 3.9981 (1) Å | µ = 18.00 mm−1 |
c = 4.0342 (2) Å | T = 363 K |
V = 64.49 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.010 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
591 independent reflections | 3 standard reflections every 100 reflections |
591 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.013 | (Δ/σ)max = 0.00001 |
S = 1.59 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
591 reflections | Extinction coefficient: 1.24 (3)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 18.00 mm−1 |
a = 3.9981 (1) Å | T = 363 K |
c = 4.0342 (2) Å | 0.14 mm (radius) |
V = 64.49 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 591 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.010 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
591 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.011 | 591 reflections |
wR(F2) = 0.013 | 14 parameters |
S = 1.59 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00442 (4) | |
Ti | 0.5000 | 0.5000 | 0.4921 (13) | 0.00651 (19) | |
O1 | 0.5000 | 0.5000 | 0.020 (2) | 0.0065 (8) | |
O2 | 0.5000 | 0.0000 | 0.512 (2) | 0.0062 (6) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.004461 (1) | 0.004461 | 0.004330 (1) | 0.0 | 0.0 | 0.0 |
Ti | 0.006419 (1) | 0.006419 | 0.006723 (7) | 0.0 | 0.0 | 0.0 |
O1 | 0.006700 (6) | 0.006700 | 0.00628 (3) | 0.0 | 0.0 | 0.0 |
O2 | 0.006183 (6) | 0.005307 (6) | 0.006823 (15) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8282 (3) | Ti—O1ii | 2.128 (11) |
Ba—O2 | 2.874 (6) | Ti—O2 | 2.0006 (5) |
Ba—O2i | 2.806 (6) | O1—O2 | 2.818 (9) |
Ti—O1 | 1.906 (11) | O1ii—O2 | 2.862 (9) |
| | | |
O1—Ba—O2 | 59.22 (12) | O1—Ti—O2 | 92.3 (2) |
O1—Ba—O2i | 61.06 (13) | O1ii—Ti—O2 | 87.7 (2) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.005 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 3.9996 (3) Å | µ = 17.93 mm−1 |
c = 4.0328 (5) Å | T = 378 K |
V = 64.51 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.016 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
533 independent reflections | 3 standard reflections every 100 reflections |
533 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.017 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.020 | (Δ/σ)max = 0.0001 |
S = 1.76 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
533 reflections | Extinction coefficient: 1.12 (4)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 17.93 mm−1 |
a = 3.9996 (3) Å | T = 378 K |
c = 4.0328 (5) Å | 0.14 mm (radius) |
V = 64.51 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 533 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.016 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
533 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.017 | 533 reflections |
wR(F2) = 0.020 | 14 parameters |
S = 1.76 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00457 (5) | |
Ti | 0.5000 | 0.5000 | 0.492 (2) | 0.0066 (3) | |
O1 | 0.5000 | 0.5000 | 0.019 (4) | 0.0067 (12) | |
O2 | 0.5000 | 0.0000 | 0.512 (3) | 0.0065 (9) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.004630 (1) | 0.004630 | 0.004445 (3) | 0.0 | 0.0 | 0.0 |
Ti | 0.006599 (2) | 0.006599 | 0.00276 (2) | 0.0 | 0.0 | 0.0 |
O1 | 0.00658 (9) | 0.00658 | 0.01225 (3) | 0.0 | 0.0 | 0.0 |
O2 | 0.006938 (9) | 0.006002 (9) | 0.008541 (11) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8291 (5) | Ti—O1ii | 2.123 (18) |
Ba—O2 | 2.876 (10) | Ti—O2 | 2.0015 (7) |
Ba—O2i | 2.805 (10) | O1—O2 | 2.823 (15) |
Ti—O1 | 1.909 (18) | O1ii—O2 | 2.857 (15) |
| | | |
O1—Ba—O2 | 59.31 (16) | O1—Ti—O2 | 92.4 (3) |
O1—Ba—O2i | 60.95 (16) | O1ii—Ti—O2 | 87.6 (3) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.004 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 4.0008 (1) Å | µ = 17.90 mm−1 |
c = 4.0309 (2) Å | T = 388 K |
V = 64.52 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.013 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
582 independent reflections | 3 standard reflections every 100 reflections |
582 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.014 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.016 | (Δ/σ)max = 0.00001 |
S = 1.68 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
582 reflections | Extinction coefficient: 1.07 (3)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 17.90 mm−1 |
a = 4.0008 (1) Å | T = 388 K |
c = 4.0309 (2) Å | 0.14 mm (radius) |
V = 64.52 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 582 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.013 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
582 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.014 | 582 reflections |
wR(F2) = 0.016 | 14 parameters |
S = 1.68 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00466 (4) | |
Ti | 0.5000 | 0.5000 | 0.4934 (18) | 0.0068 (2) | |
O1 | 0.5000 | 0.5000 | 0.015 (4) | 0.0074 (10) | |
O2 | 0.5000 | 0.0000 | 0.5118 (3) | 0.0067 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.004809 (1) | 0.004809 | 0.004441 (11) | 0.0 | 0.0 | 0.0 |
Ti | 0.006803 (2) | 0.006803 | 0.006859 (8) | 0.0 | 0.0 | 0.0 |
O1 | 0.007115 (7) | 0.007115 | 0.00805 (4) | 0.0 | 0.0 | 0.0 |
O2 | 0.007084 (8) | 0.005893 (8) | 0.0066 (2) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8297 (4) | Ti—O1ii | 2.104 (17) |
Ba—O2 | 2.8736 (9) | Ti—O2 | 2.0018 (5) |
Ba—O2i | 2.806 (8) | O1—O2 | 2.831 (11) |
Ti—O1 | 1.927 (17) | O1ii—O2 | 2.850 (14) |
| | | |
O1—Ba—O2 | 59.49 (18) | O1—Ti—O2 | 92.1 (4) |
O1—Ba—O2i | 60.75 (18) | O1ii—Ti—O2 | 87.9 (4) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.005 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P4mm | Cell parameters from 25 reflections |
Hall symbol: P 4 -2 | θ = 22.6–24.6° |
a = 4.0020 (1) Å | µ = 17.92 mm−1 |
c = 4.0280 (2) Å | T = 398 K |
V = 64.51 (1) Å3 | Sphere, colourless |
Z = 1 | 0.14 mm (radius) |
F(000) = 102 | |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.018 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 0.645, Tmax = 0.658 | k = 0→9 |
1124 measured reflections | l = −9→9 |
524 independent reflections | 3 standard reflections every 100 reflections |
524 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 14 parameters |
R[F2 > 2σ(F2)] = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.027 | (Δ/σ)max = 0.00002 |
S = 1.78 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
524 reflections | Extinction coefficient: 1.03 (5)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Tetragonal, P4mm | µ = 17.92 mm−1 |
a = 4.0020 (1) Å | T = 398 K |
c = 4.0280 (2) Å | 0.14 mm (radius) |
V = 64.51 (1) Å3 | |
Data collection top
Rigaku AFC7R diffractometer | 524 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.018 |
Tmin = 0.645, Tmax = 0.658 | 3 standard reflections every 100 reflections |
1124 measured reflections | intensity decay: none |
524 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.023 | 524 reflections |
wR(F2) = 0.027 | 14 parameters |
S = 1.78 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00519 (8) | |
Ti | 0.5000 | 0.5000 | 0.491 (3) | 0.0071 (5) | |
O1 | 0.5000 | 0.5000 | 0.016 (6) | 0.0074 (16) | |
O2 | 0.5000 | 0.0000 | 0.51 (4) | 0.0066 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.005295 (1) | 0.005295 | 0.004853 (2) | 0.0 | 0.0 | 0.0 |
Ti | 0.007383 (3) | 0.007383 | 0.006735 (16) | 0.0 | 0.0 | 0.0 |
O1 | 0.007113 (12) | 0.007113 | 0.00333 (7) | 0.0 | 0.0 | 0.0 |
O2 | 0.006742 (12) | 0.006341 (13) | 0.00449 (3) | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O1 | 2.8306 (6) | Ti—O1ii | 2.11 (3) |
Ba—O2 | 2.87 (12) | Ti—O2 | 2.003 (13) |
Ba—O2i | 2.804 (12) | O1—O2 | 2.82 (12) |
Ti—O1 | 1.92 (3) | O1ii—O2 | 2.85 (2) |
| | | |
O1—Ba—O2 | 59.4 (13) | O1—Ti—O2 | 92 (5) |
O1—Ba—O2i | 60.7 (3) | O1ii—Ti—O2 | 87.6 (5) |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Crystal data top
BaO3Ti | Dx = 6.009 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0097 (2) Å | µ = 18.05 mm−1 |
V = 64.47 (1) Å3 | T = 413 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.029 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
602 measured reflections | l = −9→9 |
118 independent reflections | 3 standard reflections every 100 reflections |
118 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.022 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.023 | (Δ/σ)max = 0.00001 |
S = 1.46 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
118 reflections | Extinction coefficient: 0.19 (2)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 18.05 mm−1 |
a = 4.0097 (2) Å | T = 413 K |
V = 64.47 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 118 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.029 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
602 measured reflections | intensity decay: none |
118 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.022 | 118 reflections |
wR(F2) = 0.023 | 6 parameters |
S = 1.46 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00582 (5) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.00826 (9) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0075 (7) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.005925 (3) | 0.005925 | 0.005925 | 0.0 | 0.0 | 0.0 |
Ti | 0.008270 (4) | 0.008270 | 0.008270 | 0.0 | 0.0 | 0.0 |
O | 0.00734 (2) | 0.007896 (13) | 0.007896 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8353 (1) | O—Oi | 2.8353 (1) |
Ti—O | 2.0049 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 6.005 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0106 (2) Å | µ = 17.99 mm−1 |
V = 64.51 (1) Å3 | T = 423 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.023 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
602 measured reflections | l = −9→9 |
123 independent reflections | 3 standard reflections every 100 reflections |
123 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.014 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.013 | (Δ/σ)max = 0.00001 |
S = 1.32 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
123 reflections | Extinction coefficient: 0.16 (1)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.99 mm−1 |
a = 4.0106 (2) Å | T = 423 K |
V = 64.51 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 123 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.023 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
602 measured reflections | intensity decay: none |
123 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.014 | 123 reflections |
wR(F2) = 0.013 | 6 parameters |
S = 1.32 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00519 (3) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.00779 (5) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0069 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.005201 (1) | 0.005201 | 0.005201 | 0.0 | 0.0 | 0.0 |
Ti | 0.007781 (2) | 0.007781 | 0.007781 | 0.0 | 0.0 | 0.0 |
O | 0.006416 (11) | 0.007137 (7) | 0.007137 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8359 (1) | O—Oi | 2.8359 (1) |
Ti—O | 2.0053 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.999 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0118 (2) Å | µ = 17.98 mm−1 |
V = 64.57 (2) Å3 | T = 448 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.029 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
602 measured reflections | l = −9→9 |
121 independent reflections | 3 standard reflections every 100 reflections |
121 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.021 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.025 | (Δ/σ)max = 0.00001 |
S = 1.52 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
121 reflections | Extinction coefficient: 0.16 (2)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.98 mm−1 |
a = 4.0118 (2) Å | T = 448 K |
V = 64.57 (2) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 121 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.029 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
602 measured reflections | intensity decay: none |
121 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.021 | 121 reflections |
wR(F2) = 0.025 | 6 parameters |
S = 1.52 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00590 (6) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.00848 (9) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0077 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.005842 (2) | 0.005842 | 0.005842 | 0.0 | 0.0 | 0.0 |
Ti | 0.008460 (4) | 0.008460 | 0.008460 | 0.0 | 0.0 | 0.0 |
O | 0.00673 (2) | 0.008064 (14) | 0.008064 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8368 (1) | O—Oi | 2.8368 (1) |
Ti—O | 2.0059 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.995 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0128 (2) Å | µ = 17.96 mm−1 |
V = 64.61 (1) Å3 | T = 473 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.029 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
602 measured reflections | l = −9→9 |
122 independent reflections | 3 standard reflections every 100 reflections |
122 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.021 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.024 | (Δ/σ)max = 0.00001 |
S = 1.47 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
122 reflections | Extinction coefficient: 0.15 (2)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.96 mm−1 |
a = 4.0128 (2) Å | T = 473 K |
V = 64.61 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 122 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.029 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
602 measured reflections | intensity decay: none |
122 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.021 | 122 reflections |
wR(F2) = 0.024 | 6 parameters |
S = 1.47 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00637 (6) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.00887 (9) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0087 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.006297 (3) | 0.006297 | 0.006297 | 0.0 | 0.0 | 0.0 |
Ti | 0.008868 (4) | 0.008868 | 0.008868 | 0.0 | 0.0 | 0.0 |
O | 0.00796 (2) | 0.008914 (14) | 0.008914 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8375 (1) | O—Oi | 2.8375 (1) |
Ti—O | 2.0064 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.990 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0139 (2) Å | µ = 17.95 mm−1 |
V = 64.67 (1) Å3 | T = 498 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.027 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
602 measured reflections | l = −9→9 |
118 independent reflections | 3 standard reflections every 100 reflections |
118 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.025 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.024 | (Δ/σ)max = 0.00001 |
S = 1.55 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
118 reflections | Extinction coefficient: 0.20 (2)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.95 mm−1 |
a = 4.0139 (2) Å | T = 498 K |
V = 64.67 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 118 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.027 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
602 measured reflections | intensity decay: none |
118 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.025 | 118 reflections |
wR(F2) = 0.024 | 6 parameters |
S = 1.55 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00697 (6) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.00911 (9) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0081 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.006678 (2) | 0.006678 | 0.006678 | 0.0 | 0.0 | 0.0 |
Ti | 0.008756 (3) | 0.008756 | 0.008756 | 0.0 | 0.0 | 0.0 |
O | 0.007393 (17) | 0.008599 (11) | 0.008599 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8383 (1) | O—Oi | 2.8383 (1) |
Ti—O | 2.0070 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.977 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0167 (1) Å | µ = 17.91 mm−1 |
V = 64.80 (1) Å3 | T = 548 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.014 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
602 measured reflections | l = −9→9 |
123 independent reflections | 3 standard reflections every 100 reflections |
123 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.008 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.008 | (Δ/σ)max = 0.000001 |
S = 1.28 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
123 reflections | Extinction coefficient: 0.14 (1)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.91 mm−1 |
a = 4.0167 (1) Å | T = 548 K |
V = 64.80 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 123 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.014 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
602 measured reflections | intensity decay: none |
123 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.008 | 123 reflections |
wR(F2) = 0.008 | 6 parameters |
S = 1.28 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00766 (3) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.00991 (3) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0096 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.007669 (1) | 0.007669 | 0.007669 | 0.0 | 0.0 | 0.0 |
Ti | 0.009911 (1) | 0.009911 | 0.009911 | 0.0 | 0.0 | 0.0 |
O | 0.008732 (7) | 0.009976 (5) | 0.009976 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8402 (1) | O—Oi | 2.8402 (1) |
Ti—O | 2.0084 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.967 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0191 (1) Å | µ = 17.88 mm−1 |
V = 64.92 (1) Å3 | T = 598 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.018 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
604 measured reflections | l = −9→9 |
123 independent reflections | 3 standard reflections every 100 reflections |
123 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.016 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.015 | (Δ/σ)max = 0.0000002 |
S = 1.38 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
123 reflections | Extinction coefficient: 0.15 (1)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.88 mm−1 |
a = 4.0191 (1) Å | T = 598 K |
V = 64.92 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 123 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.018 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
604 measured reflections | intensity decay: none |
123 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.016 | 123 reflections |
wR(F2) = 0.015 | 6 parameters |
S = 1.38 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00795 (4) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.01004 (6) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0100 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.007967 (2) | 0.007967 | 0.007967 | 0.0 | 0.0 | 0.0 |
Ti | 0.010049 (3) | 0.010049 | 0.010049 | 0.0 | 0.0 | 0.0 |
O | 0.008680 (14) | 0.010568 (9) | 0.010568 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8419 (1) | O—Oi | 2.8419 (1) |
Ti—O | 2.0096 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.953 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0221 (1) Å | µ = 17.84 mm−1 |
V = 65.07 (1) Å3 | T = 648 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.016 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
605 measured reflections | l = −9→9 |
124 independent reflections | 3 standard reflections every 100 reflections |
124 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.008 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.008 | (Δ/σ)max = 0.00004 |
S = 1.29 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
124 reflections | Extinction coefficient: 0.15 (1)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.84 mm−1 |
a = 4.0221 (1) Å | T = 648 K |
V = 65.07 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 124 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.016 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
605 measured reflections | intensity decay: none |
124 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.008 | 124 reflections |
wR(F2) = 0.008 | 6 parameters |
S = 1.29 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.00931 (3) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.01127 (4) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0112 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.009310 (1) | 0.009310 | 0.009310 | 0.0 | 0.0 | 0.0 |
Ti | 0.011270 (2) | 0.011270 | 0.011270 | 0.0 | 0.0 | 0.0 |
O | 0.010042 (8) | 0.011778 (5) | 0.011778 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8441 (1) | O—Oi | 2.8441 (1) |
Ti—O | 2.0111 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.941 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0248 (2) Å | µ = 17.80 mm−1 |
V = 65.20 (1) Å3 | T = 698 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.017 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
605 measured reflections | l = −9→9 |
125 independent reflections | 3 standard reflections every 100 reflections |
125 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.008 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.008 | (Δ/σ)max = 0.00002 |
S = 1.29 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
125 reflections | Extinction coefficient: 0.15 (1)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.80 mm−1 |
a = 4.0248 (2) Å | T = 698 K |
V = 65.20 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 125 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.017 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
605 measured reflections | intensity decay: none |
125 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.008 | 125 reflections |
wR(F2) = 0.008 | 6 parameters |
S = 1.29 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.01020 (3) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.01191 (4) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0123 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.010199 (1) | 0.010199 | 0.010199 | 0.0 | 0.0 | 0.0 |
Ti | 0.011909 (2) | 0.011909 | 0.011909 | 0.0 | 0.0 | 0.0 |
O | 0.010707 (9) | 0.013072 (6) | 0.013072 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8460 (1) | O—Oi | 2.8460 (1) |
Ti—O | 2.0124 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.930 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0273 (2) Å | µ = 17.77 mm−1 |
V = 65.32 (1) Å3 | T = 748 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.018 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
605 measured reflections | l = −9→9 |
123 independent reflections | 3 standard reflections every 100 reflections |
123 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.011 | (Δ/σ)max = 0.00001 |
S = 1.34 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
123 reflections | Extinction coefficient: 0.16 (1)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.77 mm−1 |
a = 4.0273 (2) Å | T = 748 K |
V = 65.32 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 123 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.018 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
605 measured reflections | intensity decay: none |
123 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.011 | 123 reflections |
wR(F2) = 0.011 | 6 parameters |
S = 1.34 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.01079 (4) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.01237 (5) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.0131 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.010802 (2) | 0.010802 | 0.010802 | 0.0 | 0.0 | 0.0 |
Ti | 0.012365 (2) | 0.012365 | 0.012365 | 0.0 | 0.0 | 0.0 |
O | 0.011548 (12) | 0.013910 (8) | 0.013910 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8477 (1) | O—Oi | 2.8477 (1) |
Ti—O | 2.0137 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Crystal data top
BaO3Ti | Dx = 5.925 Mg m−3 |
Mr = 233.21 | Mo Kα radiation, λ = 0.71069 Å |
Cubic, Pm3m | Cell parameters from 25 reflections |
Hall symbol: -P 4 2 3 | θ = 22.7–24.6° |
a = 4.0286 (1) Å | µ = 17.75 mm−1 |
V = 65.38 (1) Å3 | T = 778 K |
Z = 1 | Sphere, colourless |
F(000) = 102 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | Rint = 0.015 |
ω–2θ scans | θmax = 60.0° |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | h = 0→9 |
Tmin = 1.000, Tmax = 1.000 | k = 0→9 |
605 measured reflections | l = −9→9 |
112 independent reflections | 3 standard reflections every 100 reflections |
112 reflections with F > 3.0 σ(F) | intensity decay: none |
Refinement top
Refinement on F | 6 parameters |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
wR(F2) = 0.008 | (Δ/σ)max = 0.00002 |
S = 1.34 | Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b) |
112 reflections | Extinction coefficient: 0.15 (1)×104 |
Crystal data top
BaO3Ti | Z = 1 |
Mr = 233.21 | Mo Kα radiation |
Cubic, Pm3m | µ = 17.75 mm−1 |
a = 4.0286 (1) Å | T = 778 K |
V = 65.38 (1) Å3 | 0.14 mm (radius) |
Data collection top
Rigaku AFC7R diffractometer | 112 reflections with F > 3.0 σ(F) |
Absorption correction: ψ scan (North, Phillips & Mathews, 1968) | Rint = 0.015 |
Tmin = 1.000, Tmax = 1.000 | 3 standard reflections every 100 reflections |
605 measured reflections | intensity decay: none |
112 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.011 | 112 reflections |
wR(F2) = 0.008 | 6 parameters |
S = 1.34 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba | 0.0000 | 0.0000 | 0.0000 | 0.0114 (2) | |
Ti | 0.5000 | 0.5000 | 0.5000 | 0.01306 (3) | |
O | 0.0000 | 0.5000 | 0.5000 | 0.014 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba | 0.011518 (1) | 0.011518 | 0.011518 | 0.0 | 0.0 | 0.0 |
Ti | 0.013118 (2) | 0.013118 | 0.013118 | 0.0 | 0.0 | 0.0 |
O | 0.011756 (8) | 0.015045 (6) | 0.015045 | 0.0 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
Ba—O | 2.8487 (1) | O—Oi | 2.8487 (1) |
Ti—O | 2.0143 (1) | | |
| | | |
O—Ba—Oi | 60 (0) | O—Ti—Oi | 90 (0) |
Symmetry code: (i) y, z, x. |
Experimental details
| (BaTiO3_298K) | (BaTiO3_303K) | (BaTiO3_323K) | (BaTiO3_343K) |
Crystal data |
Chemical formula | BaO3Ti | BaO3Ti | BaO3Ti | BaO3Ti |
Mr | 233.21 | 233.21 | 233.21 | 233.21 |
Crystal system, space group | Tetragonal, P4mm | Tetragonal, P4mm | Tetragonal, P4mm | Tetragonal, P4mm |
Temperature (K) | 298 | 303 | 323 | 343 |
a, b, c (Å) | 3.9925 (2), 3.9925 (2), 4.0373 (3) | 3.9925 (2), 3.9925 (2), 4.0371 (2) | 3.9946 (1), 3.9946 (1), 4.0375 (2) | 3.9962 (2), 3.9962 (2), 4.0363 (3) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 64.35 (1) | 64.35 (1) | 64.43 (1) | 64.46 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 18.04 | 18.04 | 18.17 | 18.08 |
Crystal size (mm) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) |
|
Data collection |
Diffractometer | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R |
Absorption correction | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) |
Tmin, Tmax | 0.645, 0.658 | 0.645, 0.658 | 0.645, 0.658 | 0.645, 0.658 |
No. of measured, independent and observed [F > 3.0 σ(F)] reflections | 1124, 595, 595 | 1124, 593, 593 | 1124, 593, 593 | 1124, 592, 592 |
Rint | 0.011 | 0.008 | 0.009 | 0.008 |
(sin θ/λ)max (Å−1) | 1.219 | 1.219 | 1.219 | 1.219 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.009, 0.010, 1.66 | 0.009, 0.010, 1.21 | 0.009, 0.011, 1.35 | 0.012, 0.014, 1.73 |
No. of reflections | 595 | 593 | 593 | 592 |
No. of parameters | 14 | 14 | 14 | 14 |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
| (BaTiO3_363K) | (BaTiO3_378K) | (BaTiO3_388K) | (BaTiO3_398K) |
Crystal data |
Chemical formula | BaO3Ti | BaO3Ti | BaO3Ti | BaO3Ti |
Mr | 233.21 | 233.21 | 233.21 | 233.21 |
Crystal system, space group | Tetragonal, P4mm | Tetragonal, P4mm | Tetragonal, P4mm | Tetragonal, P4mm |
Temperature (K) | 363 | 378 | 388 | 398 |
a, b, c (Å) | 3.9981 (1), 3.9981 (1), 4.0342 (2) | 3.9996 (3), 3.9996 (3), 4.0328 (5) | 4.0008 (1), 4.0008 (1), 4.0309 (2) | 4.0020 (1), 4.0020 (1), 4.0280 (2) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 64.49 (1) | 64.51 (1) | 64.52 (1) | 64.51 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 18.00 | 17.93 | 17.90 | 17.92 |
Crystal size (mm) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) |
|
Data collection |
Diffractometer | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R |
Absorption correction | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) |
Tmin, Tmax | 0.645, 0.658 | 0.645, 0.658 | 0.645, 0.658 | 0.645, 0.658 |
No. of measured, independent and observed [F > 3.0 σ(F)] reflections | 1124, 591, 591 | 1124, 533, 533 | 1124, 582, 582 | 1124, 524, 524 |
Rint | 0.010 | 0.016 | 0.013 | 0.018 |
(sin θ/λ)max (Å−1) | 1.219 | 1.219 | 1.219 | 1.219 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.011, 0.013, 1.59 | 0.017, 0.020, 1.76 | 0.014, 0.016, 1.68 | 0.023, 0.027, 1.78 |
No. of reflections | 591 | 533 | 582 | 524 |
No. of parameters | 14 | 14 | 14 | 14 |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
| (BaTiO3_413K) | (BaTiO3_423K) | (BaTiO3_448K) | (BaTiO3_473K) |
Crystal data |
Chemical formula | BaO3Ti | BaO3Ti | BaO3Ti | BaO3Ti |
Mr | 233.21 | 233.21 | 233.21 | 233.21 |
Crystal system, space group | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m |
Temperature (K) | 413 | 423 | 448 | 473 |
a, b, c (Å) | 4.0097 (2), 4.0097 (2), 4.0097 (2) | 4.0106 (2), 4.0106 (2), 4.0106 (2) | 4.0118 (2), 4.0118 (2), 4.0118 (2) | 4.0128 (2), 4.0128 (2), 4.0128 (2) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 64.47 (1) | 64.51 (1) | 64.57 (2) | 64.61 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 18.05 | 17.99 | 17.98 | 17.96 |
Crystal size (mm) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) |
|
Data collection |
Diffractometer | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R |
Absorption correction | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) |
Tmin, Tmax | 1.000, 1.000 | 1.000, 1.000 | 1.000, 1.000 | 1.000, 1.000 |
No. of measured, independent and observed [F > 3.0 σ(F)] reflections | 602, 118, 118 | 602, 123, 123 | 602, 121, 121 | 602, 122, 122 |
Rint | 0.029 | 0.023 | 0.029 | 0.029 |
(sin θ/λ)max (Å−1) | 1.219 | 1.219 | 1.219 | 1.219 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.022, 0.023, 1.46 | 0.014, 0.013, 1.32 | 0.021, 0.025, 1.52 | 0.021, 0.024, 1.47 |
No. of reflections | 118 | 123 | 121 | 122 |
No. of parameters | 6 | 6 | 6 | 6 |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
| (BaTiO3_498K) | (BaTiO3_548K) | (BaTiO3_598K) | (BaTiO3_648K) |
Crystal data |
Chemical formula | BaO3Ti | BaO3Ti | BaO3Ti | BaO3Ti |
Mr | 233.21 | 233.21 | 233.21 | 233.21 |
Crystal system, space group | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m |
Temperature (K) | 498 | 548 | 598 | 648 |
a, b, c (Å) | 4.0139 (2), 4.0139 (2), 4.0139 (2) | 4.0167 (1), 4.0167 (1), 4.0167 (1) | 4.0191 (1), 4.0191 (1), 4.0191 (1) | 4.0221 (1), 4.0221 (1), 4.0221 (1) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 64.67 (1) | 64.80 (1) | 64.92 (1) | 65.07 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 17.95 | 17.91 | 17.88 | 17.84 |
Crystal size (mm) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) |
|
Data collection |
Diffractometer | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R |
Absorption correction | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) |
Tmin, Tmax | 1.000, 1.000 | 1.000, 1.000 | 1.000, 1.000 | 1.000, 1.000 |
No. of measured, independent and observed [F > 3.0 σ(F)] reflections | 602, 118, 118 | 602, 123, 123 | 604, 123, 123 | 605, 124, 124 |
Rint | 0.027 | 0.014 | 0.018 | 0.016 |
(sin θ/λ)max (Å−1) | 1.219 | 1.219 | 1.219 | 1.219 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.025, 0.024, 1.55 | 0.008, 0.008, 1.28 | 0.016, 0.015, 1.38 | 0.008, 0.008, 1.29 |
No. of reflections | 118 | 123 | 123 | 124 |
No. of parameters | 6 | 6 | 6 | 6 |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
| (BaTiO3_698K) | (BaTiO3_748K) | (BaTiO3_778K) |
Crystal data |
Chemical formula | BaO3Ti | BaO3Ti | BaO3Ti |
Mr | 233.21 | 233.21 | 233.21 |
Crystal system, space group | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m |
Temperature (K) | 698 | 748 | 778 |
a, b, c (Å) | 4.0248 (2), 4.0248 (2), 4.0248 (2) | 4.0273 (2), 4.0273 (2), 4.0273 (2) | 4.0286 (1), 4.0286 (1), 4.0286 (1) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 65.20 (1) | 65.32 (1) | 65.38 (1) |
Z | 1 | 1 | 1 |
Radiation type | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 17.80 | 17.77 | 17.75 |
Crystal size (mm) | 0.14 (radius) | 0.14 (radius) | 0.14 (radius) |
|
Data collection |
Diffractometer | Rigaku AFC7R | Rigaku AFC7R | Rigaku AFC7R |
Absorption correction | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) | ψ scan (North, Phillips & Mathews, 1968) |
Tmin, Tmax | 1.000, 1.000 | 1.000, 1.000 | 1.000, 1.000 |
No. of measured, independent and observed [F > 3.0 σ(F)] reflections | 605, 125, 125 | 605, 123, 123 | 605, 112, 112 |
Rint | 0.017 | 0.018 | 0.015 |
(sin θ/λ)max (Å−1) | 1.219 | 1.219 | 1.219 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.008, 0.008, 1.29 | 0.011, 0.011, 1.34 | 0.011, 0.008, 1.34 |
No. of reflections | 125 | 123 | 112 |
No. of parameters | 6 | 6 | 6 |
No. of restraints | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? |