Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576716013157/ks5519sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5_0Csup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5_60Csup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5_110Csup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS2.5Tetragonalsup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS2.5Orthorombicsup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5Tetragonalsup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS7Tetragonalsup8.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS7Orthorhombicsup9.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS10Cubicsup10.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS10Rhombohedralsup11.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS12Cubicsup12.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS12Rhombohedralsup13.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS15sup14.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS20sup15.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTsup16.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5Orthorhombicsup17.hkl |
CCDC references: 1499348; 1499349; 1499350; 1499351; 1499352; 1499353; 1499354; 1499355; 1499356; 1499357; 1499358; 1499359; 1499360; 1499361; 1499362; 1499363
Orthorhombic, Amm2 | c = 5.6615 (9) Å |
Hall symbol: A 2 -2 | V = 127.46 (3) Å3 |
a = 3.9844 (6) Å | Constant Wavelength Neutron Diffraction radiation |
b = 5.6504 (9) Å |
Radiation source: nuclear reactor | 2θmin = 7.470°, 2θmax = 154.199°, 2θstep = 0.050° |
Rp = 5.265 | 2936 data points |
Rwp = 6.880 | 21 parameters |
Rexp = 7.297 | 0 restraints |
RBragg = 5.883 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | −0.00949 | |
Ti | 0.50000 | 0.00000 | 0.50254 | −0.00311 | 0.93511 |
Sn | 0.50000 | 0.00000 | 0.50254 | −0.00311 | 0.06489 |
O1 | 0.00000 | 0.00000 | 0.48958 | −0.00330 | |
O2 | 0.50000 | 0.25040 | 0.24592 | −0.00045 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba | −0.00797 | 0.00333 | −0.02382 | 0.00000 | 0.00000 | 0.00000 |
Ti | 0.00198 | −0.03366 | 0.02234 | 0.00000 | 0.00000 | 0.00000 |
Sn | 0.00198 | −0.03366 | 0.02234 | 0.00000 | 0.00000 | 0.00000 |
O1 | 0.00466 | −0.00516 | −0.00942 | 0.00000 | 0.00000 | 0.00000 |
O2 | −0.00292 | −0.00348 | 0.00505 | 0.00000 | 0.00000 | 0.00290 |
Tetragonal, P4mm | c = 4.0155 (5) Å |
Hall symbol: P 4 -2 | V = 64.29 (1) Å3 |
a = 4.0012 (5) Å | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 7.125°, 2θmax = 153.253°, 2θstep = 0.050° |
Rp = 5.259 | 2924 data points |
Rwp = 6.842 | 30 parameters |
Rexp = 7.350 | 0 restraints |
RBragg = 5.937 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | −0.006 (11) | |
Ti | 0.50000 | 0.50000 | 0.52 (15) | −0.005 (18) | 0.96466 |
Sn | 0.50000 | 0.50000 | 0.52 (15) | −0.005 (18) | 0.03534 |
O1 | 0.50000 | 0.50000 | −0.01 (3) | −0.005 (10) | |
O2 | 0.50000 | 0.00000 | 0.50 (6) | −0.002 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba | −0.0050 (12) | −0.0050 (12) | −0.01 (3) | 0.00000 | 0.00000 | 0.00000 |
Ti | −0.002 (2) | −0.002 (2) | −0.01 (5) | 0.00000 | 0.00000 | 0.00000 |
Sn | −0.002 (2) | −0.002 (2) | −0.01 (5) | 0.00000 | 0.00000 | 0.00000 |
O1 | −0.004 (2) | −0.004 (2) | −0.01 (3) | 0.00000 | 0.00000 | 0.00000 |
O2 | −0.002 (3) | −0.0016 (16) | −0.003 (7) | 0.00000 | 0.00000 | 0.00000 |
Cubic, Pm3m | V = 64.25 (1) Å3 |
Hall symbol: -P 4 2 3 | Constant Wavelength Neutron Diffraction radiation |
a = 4.0052 (4) Å |
Radiation source: nuclear reactor | 2θmin = 7.277°, 2θmax = 153.456°, 2θstep = 0.050° |
Rp = 5.351 | 2925 data points |
Rwp = 6.926 | 20 parameters |
Rexp = 6.870 | 0 restraints |
RBragg = 5.442 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | −0.0037 (6) | |
Ti | 0.50000 | 0.50000 | 0.50000 | −0.0017 (8) | 0.94772 |
Sn | 0.50000 | 0.50000 | 0.50000 | −0.0017 (8) | 0.05228 |
O | 0.00000 | 0.50000 | 0.50000 | −0.0015 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba | −0.0037 (6) | −0.0037 (6) | −0.0037 (6) | 0.00000 | 0.00000 | 0.00000 |
Ti | −0.0017 (8) | −0.0017 (8) | −0.0017 (8) | 0.00000 | 0.00000 | 0.00000 |
Sn | −0.0017 (8) | −0.0017 (8) | −0.0017 (8) | 0.00000 | 0.00000 | 0.00000 |
O | 0.0004 (10) | −0.0024 (6) | −0.0024 (6) | 0.00000 | 0.00000 | 0.00000 |
Tetragonal, P4mm | c = 4.030 (3) Å |
Hall symbol: P 4 -2 | V = 64.27 (7) Å3 |
a = 3.993 (3) Å | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.724°, 2θmax = 163.873°, 2θstep = 0.050° |
Rp = 5.450 | 3144 data points |
Rwp = 9.064 | 16 parameters |
Rexp = 3.310 | 0 restraints |
RBragg = 12.046 |
x | y | z | Uiso*/Ueq | ||
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00268* | |
Ti | 0.50000 | 0.50000 | 0.49807 | 0.00413* | |
O1 | 0.50000 | 0.50000 | 0.00935 | 0.01189* | |
O2 | 0.50000 | 0.00000 | 0.49832 | 0.00709* |
Tetragonal, P4mm | c = 4.02526 (6) Å |
Hall symbol: P 4 -2 | V = 64.27 (1) Å3 |
a = 3.99568 (6) Å | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.677°, 2θmax = 163.827°, 2θstep = 0.050° |
Rp = 6.055 | 3144 data points |
Rwp = 7.700 | 23 parameters |
Rexp = 5.102 | 0 restraints |
RBragg = 5.925 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00268* | |
Ti | 0.50000 | 0.50000 | 0.47347 | 0.00406* | 0.94978 |
Sn | 0.50000 | 0.50000 | 0.47347 | 0.00406* | 0.05022 |
O1 | 0.50000 | 0.50000 | 0.01109 | 0.00576* | |
O2 | 0.50000 | 0.00000 | 0.50210 | 0.00826* |
BaTi0.975Sn0.025O3 | b = 5.6613 (7) Å |
Orthorhombic, Amm2 | c = 5.69249 (17) Å |
Hall symbol: A 2 -2 | V = 128.83 (2) Å3 |
a = 3.9977 (5) Å | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.677°, 2θmax = 163.827°, 2θstep = 0.050° |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00611* | |
Ti | 0.50000 | 0.00000 | 0.49085 | 0.01806* | 0.97500 |
Sn | 0.50000 | 0.00000 | 0.49085 | 0.01806* | 0.02500 |
O1 | 0.00000 | 0.00000 | 0.45587 | 0.02353* | |
O2 | 0.50000 | 0.25000 | 0.25000 | 0.01412* |
BaTi0.95Sn0.05O3 | c = 4.02519 Å |
Tetragonal, P4mm | V = 64.75 Å3 |
Hall symbol: P 4 -2 | Constant Wavelength Neutron Diffraction radiation |
a = 4.01070 Å |
Radiation source: nuclear reactor | 2θmin = 6.502°, 2θmax = 163.651°, 2θstep = 0.050° |
Rp = 5.092 | 3144 data points |
Rwp = 6.760 | 22 parameters |
Rexp = 4.377 | 0 restraints |
RBragg = 6.100 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00268* | |
Ti | 0.50000 | 0.50000 | 0.49807 | 0.00413* | 0.93677 |
Sn | 0.50000 | 0.50000 | 0.49807 | 0.00413* | 0.06323 |
O1 | 0.50000 | 0.50000 | 0.00935 | 0.01189* | |
O2 | 0.50000 | 0.00000 | 0.49832 | 0.00709* |
BaTi0.95Sn0.05O3 | b = 5.6810 (3) Å |
Orthorhombic, Amm2 | c = 5.6919 (3) Å |
Hall symbol: A 2 -2 | V = 129.51 (1) Å3 |
a = 4.00517 (15) Å | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.502°, 2θmax = 163.651°, 2θstep = 0.050° |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.001144 (14)* | |
Ti | 0.50000 | 0.00000 | 0.535 (6) | 0.002 (4)* | 0.93677 |
Sn | 0.50000 | 0.00000 | 0.535 (6) | 0.002 (4)* | 0.06323 |
O1 | 0.00000 | 0.00000 | 0.506 (6) | 0.019 (6)* | |
O2 | 0.50000 | 0.254 (3) | 0.249 (3) | 0.010 (3)* |
BaTi0.93Sn0.07O3 | c = 4.01953 (2) Å |
Tetragonal, P4MM | V = 64.54 Å3 |
Hall symbol: P 4 -2 | Cu Kα radiation |
a = 4.00714 (2) Å | T = 295 K |
Rp = 9.164 | 5245 data points |
Rwp = 12.189 | 15 parameters |
Rexp = 10.137 | 0 restraints |
RBragg = 5.549 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00847* | |
Ti | 0.50000 | 0.50000 | 0.4854 (9) | 0.00784* | 0.9335 (17) |
Sn | 0.50000 | 0.50000 | 0.4854 (9) | 0.00784* | 0.0665 (17) |
O1 | 0.50000 | 0.50000 | 0.011 (9) | 0.00802* | |
O2 | 0.50000 | 0.00000 | 0.536 (2) | 0.00802* |
BaTi0.93Sn0.07O3 | b = 5.6738 (10) Å |
Orthorhombic, Amm2 | c = 5.6815 (8) Å |
Hall symbol: A 2 -2 | V = 128.99 (4) Å3 |
a = 4.0013 (7) Å | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.669°, 2θmax = 163.818°, 2θstep = 0.050° |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00089* | |
Ti | 0.50000 | 0.00000 | 0.49921 | 0.01716* | 0.92212 |
Sn | 0.50000 | 0.00000 | 0.49921 | 0.01716* | 0.07788 |
O1 | 0.00000 | 0.00000 | 0.47668 | 0.00760* | |
O2 | 0.50000 | 0.25001 | 0.21505 | 0.01051* |
BaTi0.90Sn0.10O3 | a = 4.0166 (5) Å |
Cubic, Pm3m | V = 64.80 (1) Å3 |
Hall symbol: -P 4 2 3 | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.784°, 2θmax = 163.933°, 2θstep = 0.050° |
Rp = 3.618 | 3144 data points |
Rwp = 4.546 | 24 parameters |
Rexp = 3.772 | 0 restraints |
RBragg = 8.294 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00165* | |
Ti | 0.50000 | 0.50000 | 0.50000 | 0.01503* | 0.90708 |
Sn | 0.50000 | 0.50000 | 0.50000 | 0.01503* | 0.09292 |
O | 0.00000 | 0.50000 | 0.50000 | 0.01117 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O | −0.00129 | 0.01740 | 0.01740 | 0.00000 | 0.00000 | 0.00000 |
BaTi0.90Sn0.10O3 | c = 6.9563 (9) Å |
Trigonal, R3m | V = 194.24 (4) Å3 |
Hall symbol: R 3 -2" | Constant Wavelength Neutron Diffraction radiation |
a = 5.6782 (7) Å |
Radiation source: nuclear reactor | 2θmin = 6.784°, 2θmax = 163.933°, 2θstep = 0.050° |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.01009* | |
Ti | 0.00000 | 0.00000 | 0.49410 | 0.02343* | 0.90357 |
Sn | 0.00000 | 0.00000 | 0.49410 | 0.02343* | 0.09643 |
O | 0.50098 | 0.49902 | 0.00180 | 0.01732 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O | 0.03596 | 0.03596 | −0.01995 | 0.02250 | −0.00146 | 0.00146 |
BaTi0.88Sn0.12O3 | a = 4.0182 (4) Å |
Cubic, Pm3m | V = 64.88 (1) Å3 |
Hall symbol: -P 4 2 3 | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.779°, 2θmax = 163.928°, 2θstep = 0.050° |
Rp = 4.944 | 3144 data points |
Rwp = 6.421 | 29 parameters |
Rexp = 5.190 | 0 restraints |
RBragg = 6.953 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00654* | |
Ti | 0.50000 | 0.50000 | 0.50000 | 0.01316* | 0.87463 |
Sn | 0.50000 | 0.50000 | 0.50000 | 0.01316* | 0.12537 |
O | 0.00000 | 0.50000 | 0.50000 | 0.01184 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O | 0.01578 | 0.00988 | 0.00988 | 0.00000 | 0.00000 | 0.00000 |
BaTi0.88Sn0.12O3 | c = 6.9592 (8) Å |
Trigonal, R3m | V = 194.50 (4) Å3 |
Hall symbol: R 3 -2" | Constant Wavelength Neutron Diffraction radiation |
a = 5.6809 (6) Å |
Radiation source: nuclear reactor | 2θmin = 6.779°, 2θmax = 163.928°, 2θstep = 0.050° |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.00458* | |
Ti | 0.50466 | 0.50466 | 0.50466 | 0.00798* | 0.14577 |
Sn | 0.50466 | 0.50466 | 0.50466 | 0.00798* | 0.02089 |
O | 0.51076 | 0.51076 | −0.01733 | 0.00963* | 0.50000 |
BaTi0.85Sn0.15O3 | a = 4.0201 (5) Å |
Cubic, Pm3m | V = 64.97 (1) Å3 |
Hall symbol: -P 4 2 3 | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.761°, 2θmax = 163.910°, 2θstep = 0.050° |
Rp = 5.444 | 3144 data points |
Rwp = 6.958 | 21 parameters |
Rexp = 5.145 | 0 restraints |
RBragg = 4.443 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.0098 (9)* | |
Ti | 0.50000 | 0.50000 | 0.50000 | 0.0134 (16)* | 0.83661 |
Sn | 0.50000 | 0.50000 | 0.50000 | 0.0134 (16)* | 0.16339 |
O | 0.00000 | 0.50000 | 0.50000 | 0.0106 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O | 0.0122 (16) | 0.0098 (9) | 0.0098 (9) | 0.00000 | 0.00000 | 0.00000 |
BaTi0.80Sn0.20O3 | a = 4.0241 (5) Å |
Cubic, Pm3m | V = 65.17 (1) Å3 |
Hall symbol: -P 4 2 3 | Constant Wavelength Neutron Diffraction radiation |
Radiation source: nuclear reactor | 2θmin = 6.828°, 2θmax = 158.002°, 2θstep = 0.050° |
Rp = 5.846 | 3025 data points |
Rwp = 7.353 | 21 parameters |
Rexp = 5.324 | 0 restraints |
RBragg = 8.003 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ba | 0.00000 | 0.00000 | 0.00000 | 0.0095 (14)* | |
Ti | 0.50000 | 0.50000 | 0.50000 | 0.045 (3)* | 0.83661 |
Sn | 0.50000 | 0.50000 | 0.50000 | 0.045 (3)* | 0.16339 |
O | 0.00000 | 0.50000 | 0.50000 | 0.0136 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O | 0.016 (2) | 0.0121 (12) | 0.0121 (12) | 0.00000 | 0.00000 | 0.00000 |