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Perovskite |
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Yamanaka T, Hirai M, Komatsu Y |
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American Mineralogist 87 (2002) 1183-1189 |
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Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
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Sample: CaTiO3, x = 0.0 |
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_database_code_amcsd 0002890 |
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5.4043 5.4224 7.6510 90 90 90 Pbnm |
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atom x y z Biso |
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Ca .9916 .0123 .25 .62 |
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Ti .5 0 0 .45 |
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O1 .0586 .4687 .25 1.2 |
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O2 .713 .288 .0371 1.3 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
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Sample: Ca.75Sr.25TiO3, x = 0.25 |
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_database_code_amcsd 0002891 |
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5.4440 5.4591 7.7213 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .9942 .0090 .25 .75 .88 |
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Sr .9942 .0090 .25 .25 .88 |
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Ti .5 0 0 .28 |
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O1 .035 .483 .25 1.16 |
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O2 .721 .281 .031 2.3 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
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Sample: Ca.5Sr.5TiO3, x = 0.5 |
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_database_code_amcsd 0002892 |
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5.4677 5.4713 7.7390 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .9971 .0080 .25 .5 .77 |
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Sr .9971 .0080 .25 .5 .77 |
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Ti .5 0 0 .72 |
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O1 .025 .496 .25 1.2 |
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O2 .730 .269 .025 1.8 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
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Sample: Ca.4Sr.6TiO3, x = 0.6 |
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_database_code_amcsd 0002893 |
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5.4784 5.4791 7.7517 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .9975 .0053 .25 .4 .74 |
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Sr .9975 .0053 .25 .6 .74 |
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Ti .5 0 0 .82 |
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O1 .005 .496 .25 1.5 |
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O2 .739 .262 .022 1.6 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: Ca.35Sr.65TiO3, x = 0.65 |
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_database_code_amcsd 0002894 |
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5.4801 5.4801 7.7619 90 90 90 I4/mcm |
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atom x y z occ Biso |
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Ca 0 .5 .25 .35 .65 |
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Sr 0 .5 .25 .65 .65 |
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Ti 0 0 0 .66 |
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O1 0 0 .25 1.6 |
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O2 .776 .276 0 1.7 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: SrTiO3, x = 1.0 |
|
_database_code_amcsd 0002895 |
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5.5202 5.5202 7.8067 90 90 90 Pbnm |
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atom x y z Biso |
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Sr 0 0 .25 .48 |
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Ti .5 0 0 .40 |
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O1 0 .5 .25 1.3 |
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O2 .75 .25 0 1.6 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: P = 4.1 GPa, Ca.35Sr.65TiO3 |
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_database_code_amcsd 0002896 |
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5.423 5.420 7.647 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .969 .024 .25 .35 .76 |
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Sr .969 .024 .25 .65 .76 |
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Ti 0 .5 0 .62 |
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O1 .035 .527 .25 1.43 |
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O2 .765 .243 .011 1.32 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: P = 7.0 GPa, Ca.35Sr.65TiO3 |
|
_database_code_amcsd 0002897 |
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5.415 5.412 7.637 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .988 .012 .25 .35 .22 |
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Sr .988 .012 .25 .65 .22 |
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Ti 0 .5 0 .51 |
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O1 .036 .543 .25 2.20 |
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O2 .768 .233 .010 .75 |
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|
| 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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