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A variable-temperature single-crystal X-ray diffraction study of a synthetic BaTiO3 perovskite has been performed over the temperature range 298-778 K. A transition from a tetragonal (P4mm) to a cubic (Pm \overline 3 m) phase has been revealed near 413 K. In the non-centrosymmetric P4mm 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 Ti4+ and Ba2+ cations occupy off-center positions in the TiO6 and BaO12 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

cif

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

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_298Ksup2.hkl
Contains datablock BaTiO3_298K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_303Ksup3.hkl
Contains datablock BaTiO3_303K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_323Ksup4.hkl
Contains datablock BaTiO3_323K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_343Ksup5.hkl
Contains datablock BaTiO3_343K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_363Ksup6.hkl
Contains datablock BaTiO3_363K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_378Ksup7.hkl
Contains datablock BaTiO3_378K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_388Ksup8.hkl
Contains datablock BaTiO3_388K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_398Ksup9.hkl
Contains datablock BaTiO3_398K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_413Ksup10.hkl
Contains datablock BaTiO3_413K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_423Ksup11.hkl
Contains datablock BaTiO3_423K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_448Ksup12.hkl
Contains datablock BaTiO3_448K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_473Ksup13.hkl
Contains datablock BaTiO3_473K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_498Ksup14.hkl
Contains datablock BaTiO3_498K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_548Ksup15.hkl
Contains datablock BaTiO3_548K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_598Ksup16.hkl
Contains datablock BaTiO3_598K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_648Ksup17.hkl
Contains datablock BaTiO3_648K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_698Ksup18.hkl
Contains datablock BaTiO3_698K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615022544/bp5079BaTiO3_748Ksup19.hkl
Contains datablock BaTiO3_748K

hkl

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

Computing details top

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).

(BaTiO3_298K) top
Crystal data top
BaO3TiDx = 6.019 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 3.9925 (2) ŵ = 18.04 mm1
c = 4.0373 (3) ÅT = 298 K
V = 64.35 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.011
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
595 independent reflections3 standard reflections every 100 reflections
595 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.009Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.010(Δ/σ)max = 0.00003
S = 1.66Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
595 reflectionsExtinction coefficient: 1.17 (2)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 18.04 mm1
a = 3.9925 (2) ÅT = 298 K
c = 4.0373 (3) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
595 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.009595 reflections
wR(F2) = 0.01014 parameters
S = 1.66
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00337 (3)
Ti0.50000.50000.4898 (10)0.00536 (18)
O10.50000.50000.0216 (14)0.0057 (6)
O20.50000.00000.5132 (14)0.0054 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.003437 (1)0.0034370.003249 (1)0.00.00.0
Ti0.005328 (1)0.0053280.005437 (7)0.00.00.0
O10.005589 (4)0.0055890.00591 (2)0.00.00.0
O20.005366 (5)0.004923 (5)0.005829 (11)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8245 (3)Ti—O1ii2.147 (7)
Ba—O22.877 (5)Ti—O21.9985 (4)
Ba—O2i2.801 (4)O1—O22.815 (6)
Ti—O11.890 (7)O1ii—O22.863 (6)
O1—Ba—O259.16 (12)O1—Ti—O292.7 (3)
O1—Ba—O2i61.19 (12)O1ii—Ti—O287.3 (3)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_303K) top
Crystal data top
BaO3TiDx = 6.019 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 3.9925 (2) ŵ = 18.04 mm1
c = 4.0371 (2) ÅT = 303 K
V = 64.35 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.008
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
593 independent reflections3 standard reflections every 100 reflections
593 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.009Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.010(Δ/σ)max = 0.00001
S = 1.21Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
593 reflectionsExtinction coefficient: 1.22 (2)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 18.04 mm1
a = 3.9925 (2) ÅT = 303 K
c = 4.0371 (2) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
593 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.009593 reflections
wR(F2) = 0.01014 parameters
S = 1.21
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.0035 (3)
Ti0.50000.50000.4889 (10)0.00529 (19)
O10.50000.50000.0219 (14)0.0057 (6)
O20.50000.00000.5130 (14)0.0055 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.003590 (1)0.0035900.003315 (1)0.00.00.0
Ti0.005440 (1)0.0054400.004941 (8)0.00.00.0
O10.005634 (4)0.0056340.00585 (2)0.00.00.0
O20.005467 (5)0.004816 (5)0.006384 (10)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8245 (2)Ti—O1ii2.152 (7)
Ba—O22.876 (5)Ti—O21.9986 (4)
Ba—O2i2.802 (4)O1—O22.813 (6)
Ti—O11.885 (7)O1ii—O22.865 (6)
O1—Ba—O259.13 (12)O1—Ti—O292.8 (3)
O1—Ba—O2i61.21 (12)O1ii—Ti—O287.2 (3)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_323K) top
Crystal data top
BaO3TiDx = 6.013 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 3.9946 (1) ŵ = 18.17 mm1
c = 4.0375 (2) ÅT = 323 K
V = 64.43 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.009
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
593 independent reflections3 standard reflections every 100 reflections
593 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.009Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.011(Δ/σ)max = 0.00002
S = 1.35Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
593 reflectionsExtinction coefficient: 1.23 (2)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 18.17 mm1
a = 3.9946 (1) ÅT = 323 K
c = 4.0375 (2) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
593 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.009593 reflections
wR(F2) = 0.01114 parameters
S = 1.35
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00364 (3)
Ti0.50000.50000.4896 (11)0.00556 (19)
O10.50000.50000.0219 (14)0.0057 (7)
O20.50000.00000.5129 (15)0.0056 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.003719 (1)0.0037190.003470 (1)0.00.00.0
Ti0.005639 (1)0.0056390.005434 (8)0.00.00.0
O10.005744 (5)0.0057440.00552 (2)0.00.00.0
O20.005614 (5)0.005131 (5)0.006148 (11)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8260 (2)Ti—O1ii2.152 (7)
Ba—O22.877 (5)Ti—O21.9997 (4)
Ba—O2i2.803 (4)O1—O22.814 (6)
Ti—O11.886 (7)O1ii—O22.866 (6)
O1—Ba—O259.13 (12)O1—Ti—O292.8 (3)
O1—Ba—O2i61.20 (12)O1ii—Ti—O287.2 (3)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_343K) top
Crystal data top
BaO3TiDx = 6.010 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 3.9962 (2) ŵ = 18.08 mm1
c = 4.0363 (3) ÅT = 343 K
V = 64.46 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.008
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
592 independent reflections3 standard reflections every 100 reflections
592 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.012Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.014(Δ/σ)max = 0.000003
S = 1.73Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
592 reflectionsExtinction coefficient: 1.27 (3)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 18.08 mm1
a = 3.9962 (2) ÅT = 343 K
c = 4.0363 (3) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
592 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.012592 reflections
wR(F2) = 0.01414 parameters
S = 1.73
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00394 (4)
Ti0.50000.50000.4907 (14)0.0059 (2)
O10.50000.50000.021 (2)0.0062 (9)
O20.50000.00000.512 (2)0.0059 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.004074 (1)0.0040740.003662 (1)0.00.00.0
Ti0.005994 (1)0.0059940.005820 (9)0.00.00.0
O10.006128 (6)0.0061280.00635 (3)0.00.00.0
O20.005816 (7)0.005415 (7)0.006356 (16)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8270 (3)Ti—O1ii2.138 (11)
Ba—O22.875 (7)Ti—O22.0000 (5)
Ba—O2i2.805 (6)O1—O22.816 (9)
Ti—O11.898 (11)O1ii—O22.864 (9)
O1—Ba—O259.18 (15)O1—Ti—O292.5 (3)
O1—Ba—O2i61.13 (15)O1ii—Ti—O287.5 (3)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_363K) top
Crystal data top
BaO3TiDx = 6.007 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 3.9981 (1) ŵ = 18.00 mm1
c = 4.0342 (2) ÅT = 363 K
V = 64.49 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.010
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
591 independent reflections3 standard reflections every 100 reflections
591 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.011Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.013(Δ/σ)max = 0.00001
S = 1.59Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
591 reflectionsExtinction coefficient: 1.24 (3)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 18.00 mm1
a = 3.9981 (1) ÅT = 363 K
c = 4.0342 (2) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
591 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.011591 reflections
wR(F2) = 0.01314 parameters
S = 1.59
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00442 (4)
Ti0.50000.50000.4921 (13)0.00651 (19)
O10.50000.50000.020 (2)0.0065 (8)
O20.50000.00000.512 (2)0.0062 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.004461 (1)0.0044610.004330 (1)0.00.00.0
Ti0.006419 (1)0.0064190.006723 (7)0.00.00.0
O10.006700 (6)0.0067000.00628 (3)0.00.00.0
O20.006183 (6)0.005307 (6)0.006823 (15)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8282 (3)Ti—O1ii2.128 (11)
Ba—O22.874 (6)Ti—O22.0006 (5)
Ba—O2i2.806 (6)O1—O22.818 (9)
Ti—O11.906 (11)O1ii—O22.862 (9)
O1—Ba—O259.22 (12)O1—Ti—O292.3 (2)
O1—Ba—O2i61.06 (13)O1ii—Ti—O287.7 (2)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_378K) top
Crystal data top
BaO3TiDx = 6.005 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 3.9996 (3) ŵ = 17.93 mm1
c = 4.0328 (5) ÅT = 378 K
V = 64.51 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.016
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
533 independent reflections3 standard reflections every 100 reflections
533 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.017Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.020(Δ/σ)max = 0.0001
S = 1.76Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
533 reflectionsExtinction coefficient: 1.12 (4)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 17.93 mm1
a = 3.9996 (3) ÅT = 378 K
c = 4.0328 (5) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
533 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.017533 reflections
wR(F2) = 0.02014 parameters
S = 1.76
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00457 (5)
Ti0.50000.50000.492 (2)0.0066 (3)
O10.50000.50000.019 (4)0.0067 (12)
O20.50000.00000.512 (3)0.0065 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.004630 (1)0.0046300.004445 (3)0.00.00.0
Ti0.006599 (2)0.0065990.00276 (2)0.00.00.0
O10.00658 (9)0.006580.01225 (3)0.00.00.0
O20.006938 (9)0.006002 (9)0.008541 (11)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8291 (5)Ti—O1ii2.123 (18)
Ba—O22.876 (10)Ti—O22.0015 (7)
Ba—O2i2.805 (10)O1—O22.823 (15)
Ti—O11.909 (18)O1ii—O22.857 (15)
O1—Ba—O259.31 (16)O1—Ti—O292.4 (3)
O1—Ba—O2i60.95 (16)O1ii—Ti—O287.6 (3)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_388K) top
Crystal data top
BaO3TiDx = 6.004 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 4.0008 (1) ŵ = 17.90 mm1
c = 4.0309 (2) ÅT = 388 K
V = 64.52 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.013
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
582 independent reflections3 standard reflections every 100 reflections
582 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.014Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.016(Δ/σ)max = 0.00001
S = 1.68Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
582 reflectionsExtinction coefficient: 1.07 (3)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 17.90 mm1
a = 4.0008 (1) ÅT = 388 K
c = 4.0309 (2) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
582 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.014582 reflections
wR(F2) = 0.01614 parameters
S = 1.68
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00466 (4)
Ti0.50000.50000.4934 (18)0.0068 (2)
O10.50000.50000.015 (4)0.0074 (10)
O20.50000.00000.5118 (3)0.0067 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.004809 (1)0.0048090.004441 (11)0.00.00.0
Ti0.006803 (2)0.0068030.006859 (8)0.00.00.0
O10.007115 (7)0.0071150.00805 (4)0.00.00.0
O20.007084 (8)0.005893 (8)0.0066 (2)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8297 (4)Ti—O1ii2.104 (17)
Ba—O22.8736 (9)Ti—O22.0018 (5)
Ba—O2i2.806 (8)O1—O22.831 (11)
Ti—O11.927 (17)O1ii—O22.850 (14)
O1—Ba—O259.49 (18)O1—Ti—O292.1 (4)
O1—Ba—O2i60.75 (18)O1ii—Ti—O287.9 (4)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_398K) top
Crystal data top
BaO3TiDx = 6.005 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Tetragonal, P4mmCell parameters from 25 reflections
Hall symbol: P 4 -2θ = 22.6–24.6°
a = 4.0020 (1) ŵ = 17.92 mm1
c = 4.0280 (2) ÅT = 398 K
V = 64.51 (1) Å3Sphere, colourless
Z = 10.14 mm (radius)
F(000) = 102
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.018
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 0.645, Tmax = 0.658k = 09
1124 measured reflectionsl = 99
524 independent reflections3 standard reflections every 100 reflections
524 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F14 parameters
R[F2 > 2σ(F2)] = 0.023Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.027(Δ/σ)max = 0.00002
S = 1.78Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
524 reflectionsExtinction coefficient: 1.03 (5)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Tetragonal, P4mmµ = 17.92 mm1
a = 4.0020 (1) ÅT = 398 K
c = 4.0280 (2) Å0.14 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 = 0.6583 standard reflections every 100 reflections
1124 measured reflections intensity decay: none
524 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.023524 reflections
wR(F2) = 0.02714 parameters
S = 1.78
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00519 (8)
Ti0.50000.50000.491 (3)0.0071 (5)
O10.50000.50000.016 (6)0.0074 (16)
O20.50000.00000.51 (4)0.0066 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.005295 (1)0.0052950.004853 (2)0.00.00.0
Ti0.007383 (3)0.0073830.006735 (16)0.00.00.0
O10.007113 (12)0.0071130.00333 (7)0.00.00.0
O20.006742 (12)0.006341 (13)0.00449 (3)0.00.00.0
Geometric parameters (Å, º) top
Ba—O12.8306 (6)Ti—O1ii2.11 (3)
Ba—O22.87 (12)Ti—O22.003 (13)
Ba—O2i2.804 (12)O1—O22.82 (12)
Ti—O11.92 (3)O1ii—O22.85 (2)
O1—Ba—O259.4 (13)O1—Ti—O292 (5)
O1—Ba—O2i60.7 (3)O1ii—Ti—O287.6 (5)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
(BaTiO3_413K) top
Crystal data top
BaO3TiDx = 6.009 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0097 (2) ŵ = 18.05 mm1
V = 64.47 (1) Å3T = 413 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.029
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
602 measured reflectionsl = 99
118 independent reflections3 standard reflections every 100 reflections
118 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.022Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.023(Δ/σ)max = 0.00001
S = 1.46Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
118 reflectionsExtinction coefficient: 0.19 (2)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 18.05 mm1
a = 4.0097 (2) ÅT = 413 K
V = 64.47 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
602 measured reflections intensity decay: none
118 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.022118 reflections
wR(F2) = 0.0236 parameters
S = 1.46
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00582 (5)
Ti0.50000.50000.50000.00826 (9)
O0.00000.50000.50000.0075 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.005925 (3)0.0059250.0059250.00.00.0
Ti0.008270 (4)0.0082700.0082700.00.00.0
O0.00734 (2)0.007896 (13)0.0078960.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8353 (1)O—Oi2.8353 (1)
Ti—O2.0049 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_423K) top
Crystal data top
BaO3TiDx = 6.005 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0106 (2) ŵ = 17.99 mm1
V = 64.51 (1) Å3T = 423 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.023
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
602 measured reflectionsl = 99
123 independent reflections3 standard reflections every 100 reflections
123 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.014Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.013(Δ/σ)max = 0.00001
S = 1.32Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
123 reflectionsExtinction coefficient: 0.16 (1)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.99 mm1
a = 4.0106 (2) ÅT = 423 K
V = 64.51 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
602 measured reflections intensity decay: none
123 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.014123 reflections
wR(F2) = 0.0136 parameters
S = 1.32
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00519 (3)
Ti0.50000.50000.50000.00779 (5)
O0.00000.50000.50000.0069 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.005201 (1)0.0052010.0052010.00.00.0
Ti0.007781 (2)0.0077810.0077810.00.00.0
O0.006416 (11)0.007137 (7)0.0071370.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8359 (1)O—Oi2.8359 (1)
Ti—O2.0053 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_448K) top
Crystal data top
BaO3TiDx = 5.999 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0118 (2) ŵ = 17.98 mm1
V = 64.57 (2) Å3T = 448 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.029
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
602 measured reflectionsl = 99
121 independent reflections3 standard reflections every 100 reflections
121 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.021Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.025(Δ/σ)max = 0.00001
S = 1.52Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
121 reflectionsExtinction coefficient: 0.16 (2)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.98 mm1
a = 4.0118 (2) ÅT = 448 K
V = 64.57 (2) Å30.14 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 = 1.0003 standard reflections every 100 reflections
602 measured reflections intensity decay: none
121 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.021121 reflections
wR(F2) = 0.0256 parameters
S = 1.52
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00590 (6)
Ti0.50000.50000.50000.00848 (9)
O0.00000.50000.50000.0077 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.005842 (2)0.0058420.0058420.00.00.0
Ti0.008460 (4)0.0084600.0084600.00.00.0
O0.00673 (2)0.008064 (14)0.0080640.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8368 (1)O—Oi2.8368 (1)
Ti—O2.0059 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_473K) top
Crystal data top
BaO3TiDx = 5.995 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0128 (2) ŵ = 17.96 mm1
V = 64.61 (1) Å3T = 473 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.029
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
602 measured reflectionsl = 99
122 independent reflections3 standard reflections every 100 reflections
122 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.021Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.024(Δ/σ)max = 0.00001
S = 1.47Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
122 reflectionsExtinction coefficient: 0.15 (2)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.96 mm1
a = 4.0128 (2) ÅT = 473 K
V = 64.61 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
602 measured reflections intensity decay: none
122 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.021122 reflections
wR(F2) = 0.0246 parameters
S = 1.47
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00637 (6)
Ti0.50000.50000.50000.00887 (9)
O0.00000.50000.50000.0087 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.006297 (3)0.0062970.0062970.00.00.0
Ti0.008868 (4)0.0088680.0088680.00.00.0
O0.00796 (2)0.008914 (14)0.0089140.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8375 (1)O—Oi2.8375 (1)
Ti—O2.0064 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_498K) top
Crystal data top
BaO3TiDx = 5.990 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0139 (2) ŵ = 17.95 mm1
V = 64.67 (1) Å3T = 498 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.027
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
602 measured reflectionsl = 99
118 independent reflections3 standard reflections every 100 reflections
118 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.025Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.024(Δ/σ)max = 0.00001
S = 1.55Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
118 reflectionsExtinction coefficient: 0.20 (2)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.95 mm1
a = 4.0139 (2) ÅT = 498 K
V = 64.67 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
602 measured reflections intensity decay: none
118 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.025118 reflections
wR(F2) = 0.0246 parameters
S = 1.55
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00697 (6)
Ti0.50000.50000.50000.00911 (9)
O0.00000.50000.50000.0081 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.006678 (2)0.0066780.0066780.00.00.0
Ti0.008756 (3)0.0087560.0087560.00.00.0
O0.007393 (17)0.008599 (11)0.0085990.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8383 (1)O—Oi2.8383 (1)
Ti—O2.0070 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_548K) top
Crystal data top
BaO3TiDx = 5.977 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0167 (1) ŵ = 17.91 mm1
V = 64.80 (1) Å3T = 548 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.014
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
602 measured reflectionsl = 99
123 independent reflections3 standard reflections every 100 reflections
123 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.008Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.008(Δ/σ)max = 0.000001
S = 1.28Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
123 reflectionsExtinction coefficient: 0.14 (1)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.91 mm1
a = 4.0167 (1) ÅT = 548 K
V = 64.80 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
602 measured reflections intensity decay: none
123 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.008123 reflections
wR(F2) = 0.0086 parameters
S = 1.28
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00766 (3)
Ti0.50000.50000.50000.00991 (3)
O0.00000.50000.50000.0096 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.007669 (1)0.0076690.0076690.00.00.0
Ti0.009911 (1)0.0099110.0099110.00.00.0
O0.008732 (7)0.009976 (5)0.0099760.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8402 (1)O—Oi2.8402 (1)
Ti—O2.0084 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_598K) top
Crystal data top
BaO3TiDx = 5.967 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0191 (1) ŵ = 17.88 mm1
V = 64.92 (1) Å3T = 598 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.018
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
604 measured reflectionsl = 99
123 independent reflections3 standard reflections every 100 reflections
123 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.016Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.015(Δ/σ)max = 0.0000002
S = 1.38Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
123 reflectionsExtinction coefficient: 0.15 (1)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.88 mm1
a = 4.0191 (1) ÅT = 598 K
V = 64.92 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
604 measured reflections intensity decay: none
123 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.016123 reflections
wR(F2) = 0.0156 parameters
S = 1.38
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00795 (4)
Ti0.50000.50000.50000.01004 (6)
O0.00000.50000.50000.0100 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.007967 (2)0.0079670.0079670.00.00.0
Ti0.010049 (3)0.0100490.0100490.00.00.0
O0.008680 (14)0.010568 (9)0.0105680.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8419 (1)O—Oi2.8419 (1)
Ti—O2.0096 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_648K) top
Crystal data top
BaO3TiDx = 5.953 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0221 (1) ŵ = 17.84 mm1
V = 65.07 (1) Å3T = 648 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.016
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
605 measured reflectionsl = 99
124 independent reflections3 standard reflections every 100 reflections
124 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.008Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.008(Δ/σ)max = 0.00004
S = 1.29Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
124 reflectionsExtinction coefficient: 0.15 (1)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.84 mm1
a = 4.0221 (1) ÅT = 648 K
V = 65.07 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
605 measured reflections intensity decay: none
124 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.008124 reflections
wR(F2) = 0.0086 parameters
S = 1.29
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.00931 (3)
Ti0.50000.50000.50000.01127 (4)
O0.00000.50000.50000.0112 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.009310 (1)0.0093100.0093100.00.00.0
Ti0.011270 (2)0.0112700.0112700.00.00.0
O0.010042 (8)0.011778 (5)0.0117780.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8441 (1)O—Oi2.8441 (1)
Ti—O2.0111 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_698K) top
Crystal data top
BaO3TiDx = 5.941 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0248 (2) ŵ = 17.80 mm1
V = 65.20 (1) Å3T = 698 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.017
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
605 measured reflectionsl = 99
125 independent reflections3 standard reflections every 100 reflections
125 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.008Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.008(Δ/σ)max = 0.00002
S = 1.29Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
125 reflectionsExtinction coefficient: 0.15 (1)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.80 mm1
a = 4.0248 (2) ÅT = 698 K
V = 65.20 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
605 measured reflections intensity decay: none
125 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.008125 reflections
wR(F2) = 0.0086 parameters
S = 1.29
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.01020 (3)
Ti0.50000.50000.50000.01191 (4)
O0.00000.50000.50000.0123 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.010199 (1)0.0101990.0101990.00.00.0
Ti0.011909 (2)0.0119090.0119090.00.00.0
O0.010707 (9)0.013072 (6)0.0130720.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8460 (1)O—Oi2.8460 (1)
Ti—O2.0124 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_748K) top
Crystal data top
BaO3TiDx = 5.930 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0273 (2) ŵ = 17.77 mm1
V = 65.32 (1) Å3T = 748 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.018
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
605 measured reflectionsl = 99
123 independent reflections3 standard reflections every 100 reflections
123 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.011Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.011(Δ/σ)max = 0.00001
S = 1.34Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
123 reflectionsExtinction coefficient: 0.16 (1)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.77 mm1
a = 4.0273 (2) ÅT = 748 K
V = 65.32 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
605 measured reflections intensity decay: none
123 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.011123 reflections
wR(F2) = 0.0116 parameters
S = 1.34
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.01079 (4)
Ti0.50000.50000.50000.01237 (5)
O0.00000.50000.50000.0131 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.010802 (2)0.0108020.0108020.00.00.0
Ti0.012365 (2)0.0123650.0123650.00.00.0
O0.011548 (12)0.013910 (8)0.0139100.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8477 (1)O—Oi2.8477 (1)
Ti—O2.0137 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.
(BaTiO3_778K) top
Crystal data top
BaO3TiDx = 5.925 Mg m3
Mr = 233.21Mo Kα radiation, λ = 0.71069 Å
Cubic, Pm3mCell parameters from 25 reflections
Hall symbol: -P 4 2 3θ = 22.7–24.6°
a = 4.0286 (1) ŵ = 17.75 mm1
V = 65.38 (1) Å3T = 778 K
Z = 1Sphere, colourless
F(000) = 1020.14 mm (radius)
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.015
ω–2θ scansθmax = 60.0°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 09
Tmin = 1.000, Tmax = 1.000k = 09
605 measured reflectionsl = 99
112 independent reflections3 standard reflections every 100 reflections
112 reflections with F > 3.0 σ(F) intensity decay: none
Refinement top
Refinement on F6 parameters
R[F2 > 2σ(F2)] = 0.011Weighting scheme based on measured s.u.'s w = 1/σ2(F)
wR(F2) = 0.008(Δ/σ)max = 0.00002
S = 1.34Extinction correction: isotropic Type I (Becker & Coppens, 1974a and 1974b)
112 reflectionsExtinction coefficient: 0.15 (1)×104
Crystal data top
BaO3TiZ = 1
Mr = 233.21Mo Kα radiation
Cubic, Pm3mµ = 17.75 mm1
a = 4.0286 (1) ÅT = 778 K
V = 65.38 (1) Å30.14 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 = 1.0003 standard reflections every 100 reflections
605 measured reflections intensity decay: none
112 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.011112 reflections
wR(F2) = 0.0086 parameters
S = 1.34
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00000.00000.00000.0114 (2)
Ti0.50000.50000.50000.01306 (3)
O0.00000.50000.50000.014 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba0.011518 (1)0.0115180.0115180.00.00.0
Ti0.013118 (2)0.0131180.0131180.00.00.0
O0.011756 (8)0.015045 (6)0.0150450.00.00.0
Geometric parameters (Å, º) top
Ba—O2.8487 (1)O—Oi2.8487 (1)
Ti—O2.0143 (1)
O—Ba—Oi60 (0)O—Ti—Oi90 (0)
Symmetry code: (i) y, z, x.

Experimental details

(BaTiO3_298K)(BaTiO3_303K)(BaTiO3_323K)(BaTiO3_343K)
Crystal data
Chemical formulaBaO3TiBaO3TiBaO3TiBaO3Ti
Mr233.21233.21233.21233.21
Crystal system, space groupTetragonal, P4mmTetragonal, P4mmTetragonal, P4mmTetragonal, P4mm
Temperature (K)298303323343
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, 9090, 90, 9090, 90, 9090, 90, 90
V3)64.35 (1)64.35 (1)64.43 (1)64.46 (1)
Z1111
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)18.0418.0418.1718.08
Crystal size (mm)0.14 (radius)0.14 (radius)0.14 (radius)0.14 (radius)
Data collection
DiffractometerRigaku AFC7RRigaku AFC7RRigaku AFC7RRigaku AFC7R
Absorption correctionψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
Tmin, Tmax0.645, 0.6580.645, 0.6580.645, 0.6580.645, 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
Rint0.0110.0080.0090.008
(sin θ/λ)max1)1.2191.2191.2191.219
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 reflections595593593592
No. of parameters14141414
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(BaTiO3_363K)(BaTiO3_378K)(BaTiO3_388K)(BaTiO3_398K)
Crystal data
Chemical formulaBaO3TiBaO3TiBaO3TiBaO3Ti
Mr233.21233.21233.21233.21
Crystal system, space groupTetragonal, P4mmTetragonal, P4mmTetragonal, P4mmTetragonal, P4mm
Temperature (K)363378388398
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, 9090, 90, 9090, 90, 9090, 90, 90
V3)64.49 (1)64.51 (1)64.52 (1)64.51 (1)
Z1111
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)18.0017.9317.9017.92
Crystal size (mm)0.14 (radius)0.14 (radius)0.14 (radius)0.14 (radius)
Data collection
DiffractometerRigaku AFC7RRigaku AFC7RRigaku AFC7RRigaku AFC7R
Absorption correctionψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
Tmin, Tmax0.645, 0.6580.645, 0.6580.645, 0.6580.645, 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
Rint0.0100.0160.0130.018
(sin θ/λ)max1)1.2191.2191.2191.219
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 reflections591533582524
No. of parameters14141414
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(BaTiO3_413K)(BaTiO3_423K)(BaTiO3_448K)(BaTiO3_473K)
Crystal data
Chemical formulaBaO3TiBaO3TiBaO3TiBaO3Ti
Mr233.21233.21233.21233.21
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)413423448473
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, 9090, 90, 9090, 90, 9090, 90, 90
V3)64.47 (1)64.51 (1)64.57 (2)64.61 (1)
Z1111
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)18.0517.9917.9817.96
Crystal size (mm)0.14 (radius)0.14 (radius)0.14 (radius)0.14 (radius)
Data collection
DiffractometerRigaku AFC7RRigaku AFC7RRigaku AFC7RRigaku AFC7R
Absorption correctionψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
Tmin, Tmax1.000, 1.0001.000, 1.0001.000, 1.0001.000, 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
Rint0.0290.0230.0290.029
(sin θ/λ)max1)1.2191.2191.2191.219
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 reflections118123121122
No. of parameters6666
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(BaTiO3_498K)(BaTiO3_548K)(BaTiO3_598K)(BaTiO3_648K)
Crystal data
Chemical formulaBaO3TiBaO3TiBaO3TiBaO3Ti
Mr233.21233.21233.21233.21
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)498548598648
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, 9090, 90, 9090, 90, 9090, 90, 90
V3)64.67 (1)64.80 (1)64.92 (1)65.07 (1)
Z1111
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)17.9517.9117.8817.84
Crystal size (mm)0.14 (radius)0.14 (radius)0.14 (radius)0.14 (radius)
Data collection
DiffractometerRigaku AFC7RRigaku AFC7RRigaku AFC7RRigaku AFC7R
Absorption correctionψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
Tmin, Tmax1.000, 1.0001.000, 1.0001.000, 1.0001.000, 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
Rint0.0270.0140.0180.016
(sin θ/λ)max1)1.2191.2191.2191.219
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 reflections118123123124
No. of parameters6666
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(BaTiO3_698K)(BaTiO3_748K)(BaTiO3_778K)
Crystal data
Chemical formulaBaO3TiBaO3TiBaO3Ti
Mr233.21233.21233.21
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)698748778
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, 9090, 90, 9090, 90, 90
V3)65.20 (1)65.32 (1)65.38 (1)
Z111
Radiation typeMo KαMo KαMo Kα
µ (mm1)17.8017.7717.75
Crystal size (mm)0.14 (radius)0.14 (radius)0.14 (radius)
Data collection
DiffractometerRigaku AFC7RRigaku AFC7RRigaku AFC7R
Absorption correctionψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
ψ scan
(North, Phillips & Mathews, 1968)
Tmin, Tmax1.000, 1.0001.000, 1.0001.000, 1.000
No. of measured, independent and
observed [F > 3.0 σ(F)] reflections
605, 125, 125 605, 123, 123 605, 112, 112
Rint0.0170.0180.015
(sin θ/λ)max1)1.2191.2191.219
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 reflections125123112
No. of parameters666
No. of restraints???
Δρmax, Δρmin (e Å3)?, ??, ??, ?

Computer programs: WinAFC Version 1.03 (Rigaku Corporation, 1999), RADY (Sasaki, 1987), ATOMS for Windows (Dowty, 2000).

 

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