|
Perovskite |
 |
Yamanaka T, Hirai M, Komatsu Y |
 |
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: CaTiO3, x = 0.0 |
|
_database_code_amcsd 0002890 |
|
5.4043 5.4224 7.6510 90 90 90 Pbnm |
|
atom x y z Biso |
|
Ca .9916 .0123 .25 .62 |
|
Ti .5 0 0 .45 |
|
O1 .0586 .4687 .25 1.2 |
|
O2 .713 .288 .0371 1.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: Ca.75Sr.25TiO3, x = 0.25 |
|
_database_code_amcsd 0002891 |
|
5.4440 5.4591 7.7213 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .9942 .0090 .25 .75 .88 |
|
Sr .9942 .0090 .25 .25 .88 |
|
Ti .5 0 0 .28 |
|
O1 .035 .483 .25 1.16 |
|
O2 .721 .281 .031 2.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: Ca.5Sr.5TiO3, x = 0.5 |
|
_database_code_amcsd 0002892 |
|
5.4677 5.4713 7.7390 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .9971 .0080 .25 .5 .77 |
|
Sr .9971 .0080 .25 .5 .77 |
|
Ti .5 0 0 .72 |
|
O1 .025 .496 .25 1.2 |
|
O2 .730 .269 .025 1.8 |
|
|
| Download AMC data (View Text File)
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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.4Sr.6TiO3, x = 0.6 |
|
_database_code_amcsd 0002893 |
|
5.4784 5.4791 7.7517 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .9975 .0053 .25 .4 .74 |
|
Sr .9975 .0053 .25 .6 .74 |
|
Ti .5 0 0 .82 |
|
O1 .005 .496 .25 1.5 |
|
O2 .739 .262 .022 1.6 |
|
|
| Download AMC data (View Text File)
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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 |
|
_database_code_amcsd 0002894 |
|
5.4801 5.4801 7.7619 90 90 90 I4/mcm |
|
atom x y z occ Biso |
|
Ca 0 .5 .25 .35 .65 |
|
Sr 0 .5 .25 .65 .65 |
|
Ti 0 0 0 .66 |
|
O1 0 0 .25 1.6 |
|
O2 .776 .276 0 1.7 |
|
|
| Download AMC data (View Text File)
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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 |
|
5.5202 5.5202 7.8067 90 90 90 Pbnm |
|
atom x y z Biso |
|
Sr 0 0 .25 .48 |
|
Ti .5 0 0 .40 |
|
O1 0 .5 .25 1.3 |
|
O2 .75 .25 0 1.6 |
|
|
| Download AMC data (View Text File)
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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 |
|
_database_code_amcsd 0002896 |
|
5.423 5.420 7.647 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .969 .024 .25 .35 .76 |
|
Sr .969 .024 .25 .65 .76 |
|
Ti 0 .5 0 .62 |
|
O1 .035 .527 .25 1.43 |
|
O2 .765 .243 .011 1.32 |
|
|
| Download AMC data (View Text File)
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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 |
|
5.415 5.412 7.637 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .988 .012 .25 .35 .22 |
|
Sr .988 .012 .25 .65 .22 |
|
Ti 0 .5 0 .51 |
|
O1 .036 .543 .25 2.20 |
|
O2 .768 .233 .010 .75 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0003868 |
|
4.729 4.729 13.559 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .36029 .51 |
|
Si 0 0 .15773 .30 |
|
O .3230 .0366 .23956 .39 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 2.5 GPa |
|
_database_code_amcsd 0003869 |
|
4.707 4.707 13.474 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3592 .65 |
|
Si 0 0 .1574 .49 |
|
O .3232 .0365 .2401 .49 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 5.7 GPa |
|
_database_code_amcsd 0003870 |
|
4.697 4.697 13.408 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3582 .63 |
|
Si 0 0 .1575 .39 |
|
O .3225 .0365 .2403 .45 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 7.8 GPa |
|
_database_code_amcsd 0003871 |
|
4.688 4.688 13.354 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3577 .41 |
|
Si 0 0 .1572 .28 |
|
O .3261 .0384 .2408 .47 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0003872 |
|
4.9375 4.9375 13.743 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3590 .56 |
|
Ge 0 0 .15363 .36 |
|
O .3170 .0273 .2436 .53 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 1.8 GPa |
|
_database_code_amcsd 0003873 |
|
4.923 4.923 13.687 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3592 .42 |
|
Ge 0 0 .1534 .26 |
|
O .3169 .0268 .2439 .35 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 4.7 GPa |
|
_database_code_amcsd 0003874 |
|
4.907 4.907 13.605 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3589 .35 |
|
Ge 0 0 .1536 .18 |
|
O .3164 .0261 .2440 .24 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 8.1 GPa |
|
_database_code_amcsd 0003875 |
|
4.880 4.880 13.502 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3587 .37 |
|
Ge 0 0 .1535 .19 |
|
O .3183 .0262 .2445 .19 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 9.3 GPa |
|
_database_code_amcsd 0003876 |
|
4.871 4.871 13.458 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3581 .33 |
|
Ge 0 0 .1528 .29 |
|
O .3157 .0244 .2447 .24 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0003877 |
|
5.0540 5.0540 13.898 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .35563 .54 |
|
Ti 0 0 .14496 .41 |
|
O .3159 .0218 .24641 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 3.1 GPa |
|
_database_code_amcsd 0003878 |
|
5.028 5.028 13.79 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3560 .58 |
|
Ti 0 0 .1447 .31 |
|
O .3167 .0222 .2473 .52 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 5.8 GPa |
|
_database_code_amcsd 0003879 |
|
5.006 5.006 13.689 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3559 .48 |
|
Ti 0 0 .1453 .25 |
|
O .3152 .0222 .2474 .40 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 8.1 GPa |
|
_database_code_amcsd 0003880 |
|
4.992 4.992 13.609 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3560 .50 |
|
Ti 0 0 .1446 .02 |
|
O .3143 .0199 .2473 .45 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0004129 |
|
4.7781 4.9305 6.8990 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5141 .5560 .25 .47 .0058 .0052 .0069 .0006 .0000 .0000 |
|
Si .5 0 .5 .27 .0035 .0034 .0032 -.0004 -.0003 -.0001 |
|
O1 .1018 .4665 .25 .31 .0037 .0037 .0045 .0000 .0000 .0000 |
|
O2 .1962 .2013 .5526 .38 .0047 .0050 .0048 .0004 .0006 .0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 7.8 GPa |
|
_database_code_amcsd 0004130 |
|
4.722 4.880 6.825 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5152 .5585 .25 .43 .0047 .0039 .0078 .0009 .0000 .0000 |
|
Si .5 0 .5 .21 .0017 .0036 .0030 .0001 .0001 -.0007 |
|
O1 .1040 .4646 .25 .25 .0032 .0032 .0032 .0000 .0000 .0000 |
|
O2 .1926 .2012 .5531 .28 .0035 .0035 .0035 .0000 .0000 .0000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 10.0 GPa |
|
_database_code_amcsd 0004131 |
|
4.7148 4.8741 6.8051 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5153 .5582 .25 .36 .0033 .0041 .0063 .0005 .0000 .0000 |
|
Si .5 0 .5 .24 .0019 .0040 .0031 .0002 .0007 -.0001 |
|
O1 .1034 .4655 .25 .29 .0035 .0047 .0028 .0017 .0000 .0000 |
|
O2 .1945 .2000 .5533 .30 .0047 .0030 .0037 -.0002 -.0002 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 15.0 GPa |
|
_database_code_amcsd 0004132 |
|
4.701 4.870 6.782 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5196 .5590 .25 .38 |
|
Si .5 0 .5 .27 |
|
O1 .1046 .4679 .25 .41 |
|
O2 .1933 .2003 .5536 .39 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Yamanaka T, Komatsu Y, Nomori H |
| |
Physics and Chemistry of Minerals 34 (2007) 307-318 |
|
Electron density distribution of FeTiO3 ilmenite under high pressure analyzed |
|
by MEM using single crystal diffraction intensities |
|
Locality: synthetic |
|
Sample: P = 1 atm |
|
_database_code_amcsd 0009082 |
|
5.08810 5.08810 14.0910 90 90 120 R-3 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 0 .355430 .457 .00582 .00582 .005732 .00291 0 0 |
|
Ti 0 0 .146429 .352 .00433 .00433 .004709 .00217 0 0 |
|
O .31717 .02351 .24498 .48 .0050 .0057 .006784 .00209 .000221 .001462 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Yamanaka T, Komatsu Y, Nomori H |
| |
Physics and Chemistry of Minerals 34 (2007) 307-318 |
|
Electron density distribution of FeTiO3 ilmenite under high pressure analyzed |
|
by MEM using single crystal diffraction intensities |
|
Locality: synthetic |
|
Sample: P = 3.6 Gpa |
|
_database_code_amcsd 0009083 |
|
5.0678 5.0678 13.9956 90 90 120 R-3 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 0 .35570 .390 .0050 .0050 .004860 .0025 0 0 |
|
Ti 0 0 .14641 .31 .0037 .0037 .004430 .00185 0 0 |
|
O .3169 .0233 .24538 .33 .0037 .0043 .004844 .0023 .00055 .00039 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Yamanaka T, Komatsu Y, Nomori H |
| |
Physics and Chemistry of Minerals 34 (2007) 307-318 |
|
Electron density distribution of FeTiO3 ilmenite under high pressure analyzed |
|
by MEM using single crystal diffraction intensities |
|
Locality: synthetic |
|
Sample: P = 5.3 GPa |
|
_database_code_amcsd 0009084 |
|
5.0567 5.0567 13.8892 90 90 120 R-3 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 0 .35568 .36 .0046 .0046 .004362 .0023 0 0 |
|
Ti 0 0 .14641 .28 .0033 .0033 .004123 .00165 0 0 |
|
O .3169 .0232 .24533 .30 .0027 .0043 .005017 .0021 .00028 .00024 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Yamanaka T, Komatsu Y, Nomori H |
| |
Physics and Chemistry of Minerals 34 (2007) 307-318 |
|
Electron density distribution of FeTiO3 ilmenite under high pressure analyzed |
|
by MEM using single crystal diffraction intensities |
|
Locality: synthetic |
|
Sample: P = 8.2 GPa |
|
_database_code_amcsd 0009085 |
|
5.0398 5.0398 13.7968 90 90 120 R-3 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 0 .35611 .22 .0021 .0021 .004136 .00105 0 0 |
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Ti 0 0 .14695 .29 .0040 .0040 .002976 .0020 0 0 |
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O .3185 .0233 .24600 .35 .0043 .0051 .003313 .0018 .00025 .00025 |
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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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| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
