|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 15 K |
|
_database_code_amcsd 0018583 |
|
4.00360 4.00360 4.00360 89.839 89.839 89.839 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 -.0015 -.0015 -.0015 -.0015 -.0041 -.0041 -.0041 |
|
Ti .4872 .4872 .4872 .0028 .0028 .0028 .0028 .0006 .0006 .0006 |
|
O .5109 .5109 .01930 .0020 .0023 .0023 .0014 .0004 .0007 .0007 |
|
|
| Download AMC data (View Text File)
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|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 20 K |
|
_database_code_amcsd 0018584 |
|
4.0036 4.0036 4.0036 89.840 89.840 89.840 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 -.0011 -.0011 -.0011 -.0011 -.0043 -.0043 -.0043 |
|
Ti .4880 .4880 .4880 .0025 .0025 .0025 .0025 .0001 .0001 .0001 |
|
O .5116 .5116 .0195 .0018 .0017 .0017 .0019 .0001 .0004 .0004 |
|
|
| Download AMC data (View Text File)
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|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 40 K |
|
_database_code_amcsd 0018585 |
|
4.0035 4.0035 4.0035 89.843 89.843 89.843 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 -.0014 -.0014 -.0014 -.0014 -.0039 -.0039 -.0039 |
|
Ti .4847 .4847 .4847 .0019 .0019 .0019 .0019 -.0005 -.0005 -.0005 |
|
O .5088 .5088 .0183 .0028 .0039 .0039 .0008 .0002 .0016 .0016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 70 K |
|
_database_code_amcsd 0018586 |
|
4.0042 4.0042 4.0042 89.837 89.837 89.837 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 -.0012 -.0012 -.0012 -.0012 -.0043 -.0043 -.0043 |
|
Ti .4845 .4845 .4845 .0014 .00014 .00014 .00014 -.0004 -.0004 -.0004 |
|
O .5086 .5086 .0175 .0029 .0036 .0036 .0016 .001 .0014 .0014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 100 K |
|
_database_code_amcsd 0018587 |
|
4.0042 4.0042 4.0042 89.836 89.836 89.836 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 -.0010 -.0010 -.0010 -.0010 -.0042 -.0042 -.0042 |
|
Ti .4893 .4893 .4893 .0047 .0047 .0047 .0047 .0008 .0008 .0008 |
|
O .5113 .5113 .0200 .0025 .0028 .0028 .0024 .0008 .0008 .0008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 130 K |
|
_database_code_amcsd 0018588 |
|
4.00385 4.00385 4.00385 89.843 89.843 89.843 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 -.0005 -.0005 -.0005 -.0005 -.0047 -.0047 -.0047 |
|
Ti .4853 .4853 .4853 .0019 .0019 .0019 .0019 -.0009 -.0009 -.0009 |
|
O .5088 .5088 .0185 .0027 .0038 .0038 .0006 .0004 .0013 .0013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 150 K |
|
_database_code_amcsd 0018589 |
|
4.0057 4.0057 4.0057 89.846 89.846 89.846 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .0012 .0012 .0012 .0012 -.0057 -.0057 -.0057 |
|
Ti .4864 .4864 .4864 .0034 .0035 .0035 .0035 -.0020 -.0020 -.0020 |
|
O .5093 .5093 .0181 .0028 .0041 .0041 .0006 .0004 .0010 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 170 K |
|
_database_code_amcsd 0018590 |
|
4.0041 4.0041 4.0041 89.852 89.852 89.852 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 -.0002 -.0001 -.0001 -.0001 -.0049 -.0049 -.0049 |
|
Ti .4860 .4860 .4860 .0030 .0030 .0030 .0030 -.0005 -.0005 -.0005 |
|
O .5084 .5084 .0185 .0030 .0041 .0041 .0006 .0004 .0010 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaTiO3 |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 180 K |
|
_database_code_amcsd 0018591 |
|
4.0043 4.0043 4.0043 89.855 89.855 89.855 R3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .0000 .0000 .0000 .0000 -.0050 -.0050 -.0050 |
|
Ti .4870 .4870 .4870 .0036 .0036 .0036 .0036 .0004 .0004 .0004 |
|
O .5092 .5092 .0189 .0030 .0040 .0040 .0012 .0004 .0010 .0010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Barioperovskite |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 190 K |
|
_database_code_amcsd 0018592 |
|
3.9828 5.6745 5.6946 90 90 90 Amm2 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .0009 .0042 .0084 .0098 0 0 0 |
|
Ti .5 0 .5170 .0026 .0019 .0030 .0028 0 0 0 |
|
O1 0 0 .4890 .0048 .0060 .0041 .0043 0 0 0 |
|
O2 .5 .2561 .24843 .0025 .0019 .0009 .0046 0 0 .0032 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Barioperovskite |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 210 K |
|
_database_code_amcsd 0018593 |
|
3.9806 5.6710 5.6904 90 90 90 Amm2 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .0012 .0032 .0104 .0101 0 0 0 |
|
Ti .5 0 .5143 .0051 .0031 .0049 .0073 0 0 0 |
|
O1 0 0 .4890 .0055 .0065 .0032 .0068 0 0 0 |
|
O2 .5 .2561 .24833 .0031 .0022 .0006 .0064 0 0 .0023 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Barioperovskite |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 230 K |
|
_database_code_amcsd 0018594 |
|
3.9841 5.6741 5.6916 90 90 90 Amm2 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .0000 .0042 .0057 .0099 0 0 0 |
|
Ti .5 0 .5079 .0074 .0005 .0089 .0128 0 0 0 |
|
O1 0 0 .4921 .0048 .0075 .0031 .0039 0 0 0 |
|
O2 .5 .2544 .24811 .0032 .0012 .0042 .0042 0 0 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Barioperovskite |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 250 K |
|
_database_code_amcsd 0018595 |
|
3.9855 5.6738 5.6903 90 90 90 Amm2 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .0009 .0045 .0082 .00010 0 0 0 |
|
Ti .5 0 .5124 .0066 .0034 .0088 .0075 0 0 0 |
|
O1 0 0 .4874 .0059 .0068 .0043 .0066 0 0 0 |
|
O2 .5 .2567 .24854 .0042 .0022 .0031 .0074 0 0 .0038 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Barioperovskite |
| |
Kwei G H, Lawson A C, Billinge S J L, Cheong S W |
| |
Journal of Physical Chemistry 97 (1993) 2368-2377 |
|
Structures of the ferroelectric phases of barium titanate |
|
Locality: synthetic |
|
Note: T = 270 K |
|
_database_code_amcsd 0018596 |
|
3.9874 5.6751 5.6901 90 90 90 Amm2 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .0018 .0049 .0106 .0100 0 0 0 |
|
Ti .5 0 .5169 .0034 .0026 .0042 .0035 0 0 0 |
|
O1 0 0 .4010 .0054 .0047 .0060 .0055 0 0 0 |
|
O2 .5 .2560 .24860 .0038 .0027 .0025 .0063 0 0 .0031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La O3 V |
| |
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S, |
|
Takagi H, Oglesby C, Batlogg B |
| |
Journal of Solid State Chemistry 106 (1993) 253-270 |
|
Structural aspects of the crystallographic-magnetic transition in |
|
LaVO3 around 140 K |
|
_cod_database_code 1008644 |
|
_database_code_amcsd 0016533 |
|
5.55548 7.84868 5.55349 90 90 90 Pnma |
|
atom x y z |
|
La1 .0295 .25 .9951 |
|
V1 .5 0 0 |
|
O1 .4880 .25 .0707 |
|
O2 .2831 .0387 .7168 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La O3 V |
| |
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S, |
|
Takagi H, Oglesby C, Batlogg B |
| |
Journal of Solid State Chemistry 106 (1993) 253-270 |
|
Structural aspects of the crystallographic-magnetic transition in |
|
LaVO3 around 140 K |
|
_cod_database_code 1008645 |
|
_database_code_amcsd 0016534 |
|
5.55810 7.83421 5.54862 90 90 90 Pnma |
|
atom x y z |
|
La1 .0318 .25 .9954 |
|
V1 .5 0 0 |
|
O1 .4876 .25 .0724 |
|
O2 .2848 .0392 .7168 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La O3 V |
| |
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S, |
|
Takagi H, Oglesby C, Batlogg B |
| |
Journal of Solid State Chemistry 106 (1993) 253-270 |
|
Structural aspects of the crystallographic-magnetic transition in |
|
LaVO3 around 140 K |
|
_cod_database_code 1008646 |
|
_database_code_amcsd 0016535 |
|
5.59360 7.75951 5.56490 90 90 90.1250 P2_1/a |
|
atom x y z |
|
La1 .0334 .25 .9924 |
|
V1 .5 0 0 |
|
V2 0 .5 .5 |
|
O1 .4885 .25 .0716 |
|
O2 .2789 .0377 .7134 |
|
O3 .7119 .5391 .2792 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La O3 V |
| |
Bordet P, Chaillout C, Marezio M, Huang Q, Santoro A, Cheong S, |
|
Takagi H, Oglesby C, Batlogg B |
| |
Journal of Solid State Chemistry 106 (1993) 253-270 |
|
Structural aspects of the crystallographic-magnetic transition in |
|
LaVO3 around 140 K |
|
_cod_database_code 1008647 |
|
_database_code_amcsd 0016536 |
|
5.5917 7.7516 5.5623 90 90 90.129 P2_1/a |
|
atom x y z |
|
La1 .0341 .25 .9917 |
|
V1 .5 0 0 |
|
V2 0 .5 .5 |
|
O1 .4900 .25 .0710 |
|
O2 .2776 .0381 .7144 |
|
O3 .7104 .5389 .2833 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu La2 O4 |
| |
Chaillout C, Bordet P, Chenavas J, Cheong S, Fisk Z, Marezio M, |
|
Morosin B, Schirber J |
| |
Materials Research Society Symposia Proceedings 169 (1990) 47-52 |
|
Structural aspects of the phase separation in La2CuO4.032 |
|
_cod_database_code 1008572 |
|
_database_code_amcsd 0016463 |
|
5.350 13.148 5.398 90 90 90 Cmca |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
La1 0 .36111 .0069 .0055 .0030 .0022 0 0 .0002 |
|
Cu1 0 0 0 .0042 .0050 .0001 0 0 0 |
|
O1 0 .18307 -.0356 .943 .0077 .0040 .0123 0 0 -.0014 |
|
O2 .25 .99303 .75 .993 .0055 .0094 .0023 0 .0007 0 |
|
O3 .030 .182 .100 .024 |
|
O4 .25 .243 .25 .016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu La2 O4.024 |
| |
Chaillout C, Bordet P, Chenavas J, Cheong S, Fisk Z, Marezio M, |
|
Morosin B, Schirber J |
| |
Materials Research Society Symposia Proceedings 169 (1990) 47-52 |
|
Structural aspects of the phase separation in La2CuO4.032 |
|
_cod_database_code 1008573 |
|
_database_code_amcsd 0016464 |
|
5.350 13.148 5.398 90 90 90 Fmmm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
La1 0 .36109 0 .0076 .0029 .0019 0 0 0 |
|
Cu1 0 0 0 .005 .0050 .001 0 0 0 |
|
O1 0 .1813 0 .80 .012 .001 .059 0 0 0 |
|
O2 .25 0 .75 .996 .008 .0191 .00001 0 -.0007 0 |
|
O3 -.01 .191 .046 .05 |
|
O4 .25 .25 .75 .016 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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