|
Melilite |
| |
Armbruster T, Rothlisberger F, Seifert F |
 |
American Mineralogist 75 (1990) 847-858 |
|
Layer topology, stacking variation and site distortion in melilite-related |
|
compounds in the system CaO-ZnO-GeO2-SiO2 |
|
high-temperature polymorph |
|
Ca2ZnGe2O7 |
|
_database_code_amcsd 0001314 |
|
7.950 7.950 5.186 90 90 90 P-42_1m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX .3320 .1680 .5038 0.049 0.049 0.0141 0.038 0.0001 -.0001 |
|
Zn1 0 0 0 0.0196 0.0196 0.0092 0 0 0 |
|
Ge2 .14206 .35794 .9531 0.0152 0.0152 0.0109 0.0002 0.0040 -.0040 |
|
O1 .5 0 .181 0.11 0.11 0.006 -0.09 0 0 |
|
O2 .1400 .3600 .277 0.042 0.042 0.012 0.025 -0.002 0.002 |
|
O3 .088 .179 .783 0.20 0.042 0.031 -0.075 0.061 -0.026 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Melilite |
| |
Armbruster T, Rothlisberger F, Seifert F |
|
American Mineralogist 75 (1990) 847-858 |
|
Layer topology, stacking variation and site distortion in melilite-related |
|
compounds in the system CaO-ZnO-GeO2-SiO2 |
|
low-temperature polymorph |
|
Ca2ZnGe2O7 |
|
_database_code_amcsd 0001315 |
|
8.020 7.995 15.506 90 89.47 90 P2_1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
ZnA1 .7385 .9354 .1543 0.0147 0.0153 0.0123 -.0005 0.0018 0.0020 |
|
ZnA2 .2553 .4237 .1646 0.0212 0.0153 0.0122 0.0001 0.0023 -.0007 |
|
GeA3 .3928 .7837 .1464 0.0145 0.0097 0.0081 0.0001 0.0019 -.0019 |
|
GeA4 .6120 .2840 .1913 0.0197 0.0223 0.0103 -.0016 0.0047 -.0021 |
|
GeA5 .8869 .5788 .1836 0.0205 0.0150 0.0052 0.0017 0.0011 -.0013 |
|
GeA6 .1028 .0643 .1508 0.0119 0.0141 0.0071 0.0001 -.0003 0.0005 |
|
ZnB1 .2668 .7644 .5085 0.0153 0.0145 0.0121 -.0005 0.0024 0.0022 |
|
GeB2 .3875 .4077 .4721 0.0178 0.0129 0.0088 0.0012 0.0034 0.0003 |
|
GeB3 .8930 .6183 .5169 0.0128 0.0146 0.0052 -.0005 -.0008 -.0002 |
|
Caa1 .4168 .0996 .0004 0.041 0.055 0.012 -.031 0.000 0.009 |
|
Caa2 .0814 .7646 -.0052 0.047 0.058 0.013 -0.037 0.002 -0.006 |
|
Cab1 .4042 .0684 .3308 0.031 0.026 0.012 0.012 0.012 0.007 |
|
Cab2 .6011 .6316 .3373 0.026 0.034 0.015 0.017 0.010 0.013 |
|
Cab3 -.002 .346 .3297 .61 0.091 0.087 0.047 0.039 0.023 0.043 |
|
Cab4a .125 .757 .3254 .37 0.027 0.022 0.006 -0.015 0.008 -0.002 |
|
Cab4b .172 .696 .331 .41 .06 0.18 0.041 -0.01 -0.007 -0.03 |
|
Cab5a .866 .936 .3437 .52 0.035 0.027 0.009 -0.003 0.005 -0.004 |
|
Cab5b .834 .01 .332 .35 .11 0.17 0.03 -0.05 0.01 -0.02 |
|
OA1 .562 .858 .0848 0.030 0.09 0.009 -0.033 0.004 -0.006 |
|
OA2 .104 .061 .2612 0.029 0.049 0.001 0.008 0.000 -0.002 |
|
OA3 .077 .541 .2297 0.027 0.054 0.009 0.021 0.002 -0.005 |
|
OA4 .241 .920 .1034 .09 0.08 .01510 0.07 -0.004 -0.012 |
|
OA5 .353 .602 .096 0.13 0.018 0.029 -0.034 0.04 -0.012 |
|
OA6 .401 .797 .2578 0.028 0.017 0.011 0.006 -0.001 0.002 |
|
OA7 .420 .329 .2393 0.030 0.18 0.026 0.05 0.012 0.04 |
|
OA8 .168 .247 .0980 0.14 0.023 0.023 -0.040 -0.021 0.012 |
|
OA9 .811 .762 .2343 0.062 0.033 0.010 0.028 0.003 0.004 |
|
OA10 .748 .438 .2338 0.059 0.049 .01510 -0.038 0.007 -0.005 |
|
OA11 .670 .100 .2435 0.11 0.025 0.019 0.008 0.032 -0.004 |
|
OA12 .624 .281 .0802 0.053 0.08 0.008 -0.036 0.008 -0.012 |
|
OA13 .881 .581 .0719 0.043 0.037 .01500 -0.013 0.007 0.000 |
|
OA14 .931 .012 .0906 0.030 0.14 0.024 -0.045 -0.007 0.024 |
|
OB1 .113 .136 .5934 0.024 0.029 .01500 -0.002 -0.002 -0.001 |
|
OB2 .601 .908 .4157 0.023 0.030 0.009 0.005 0.008 -0.003 |
|
OB3 .183 .940 .4316 0.072 0.025 0.008 0.025 0.009 0.004 |
|
OB4 .344 .602 .423 0.09 0.019 0.025 0.017 0.029 0.009 |
|
OB5 .235 .274 .4315 0.07 0.07 .01500 -0.05 0.001 0.002 |
|
OB6 .916 .162 .4345 0.020 0.053 0.009 0.011 -0.002 -0.015 |
|
OB7 .567 .352 .4174 0.030 0.13 0.011 0.043 0.004 0.012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Melilite |
| |
Armbruster T, Rothlisberger F, Seifert F |
|
American Mineralogist 75 (1990) 847-858 |
|
Layer topology, stacking variation and site distortion in melilite-related |
|
compounds in the system CaO-ZnO-GeO2-SiO2 |
|
low-temperature polymorph |
|
Ca2ZnGe1.25Si.75O7 |
|
_database_code_amcsd 0001316 |
|
9.112 7.900 9.380 90 114.03 90 P2_1/n |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn1 .82867 .09678 .11477 0.0081 0.0101 0.0100 0.0001 0.0044 0.0010 |
|
Ge2 .87207 .45559 .20899 .734 0.0061 0.0061 0.0061 0 .00250 0 |
|
Si2 .87207 .45559 .20899 .266 0.0061 0.0061 0.0061 0 .00250 0 |
|
Ge3 .96891 .76878 .07667 .521 0.0059 0.0059 0.0059 0 .00240 0 |
|
Si3 .96891 .76878 .07667 .479 0.0059 0.0059 0.0059 0 .00240 0 |
|
Ca4 .4574 .2821 .0282 0.0087 0.0107 0.0071 0.0024 0.0026 0.0006 |
|
Ca5 .2891 .5654 .2014 0.0120 0.0244 0.0092 0.0100 0.0043 0.0014 |
|
O1 .0094 .5682 .1572 0.0102 0.0115 0.0137 0.0009 0.0053 0.0024 |
|
O2 .6321 .0625 .1343 0.0104 0.0179 0.0142 0.0030 0.0071 0.0081 |
|
O3 .6915 .4557 .0501 0.0086 0.0112 0.0084 -.0001 0.0033 0.0005 |
|
O4 .9672 -.0987 .2191 0.0116 0.0085 0.0077 0.0016 0.0035 0.0001 |
|
O5 .8564 .1810 -.0651 0.0120 0.0164 0.0103 0.0014 0.0055 0.0044 |
|
O6 .9545 .2625 .2764 0.0145 0.0117 0.0073 -.0023 0.0009 -.0005 |
|
O7 .2959 .7292 .4207 0.0122 0.0186 0.0134 -.0010 0.0047 -.0039 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
 |
Wunder B, Rubie D C, Ross C R, Medenbach O, Seifert F, Schreyer W |
|
American Mineralogist 78 (1993) 285-297 |
|
Synthesis, stability, and properties of Al2SiO4(OH)2: A fully hydrated |
|
analogue of topaz |
|
_database_code_amcsd 0001552 |
|
4.7238 8.9473 8.3900 90 90 90 Pbnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al -.0948 .1322 .0798 .0098 .0089 .0137 .0002 .0002 .0000 |
|
Si .4019 -.0595 .25 .0090 .0088 .0145 .0000 0 0 |
|
O1 -.2897 .0261 .25 .0088 .0095 .0150 -.0006 0 0 |
|
O2 .0554 .2558 .25 .0108 .0102 .0150 -.0003 0 0 |
|
O3 .2142 -.0069 .0940 .0101 .0100 .0136 .0010 .0006 .0000 |
|
OH -.4103 .2508 .0665 .0106 .0122 .0167 .0021 .0001 .0016 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 500 C, 1 GPa, 96 h |
|
_database_code_amcsd 0004321 |
|
4.7821 4.7821 15.697 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .686 .019 |
|
MgA 0 0 0 .314 .019 |
|
MgB 0 0 .5 .686 .019 |
|
CdB 0 0 .5 .314 .019 |
|
C 0 0 .245 .024 |
|
O .252 -.026 .254 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 500 C, 1 GPa, 96 h |
|
Sample: disordered at T = 600 C, t = 20 min |
|
_database_code_amcsd 0004322 |
|
4.7822 4.7822 15.691 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .645 .019 |
|
MgA 0 0 0 .355 .019 |
|
MgB 0 0 .5 .645 .019 |
|
CdB 0 0 .5 .355 .019 |
|
C 0 0 .240 .024 |
|
O .252 -.026 .249 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 500 C, 1 GPa, 96 h |
|
Sample: disordered at T = 600 C, t = 48 h |
|
_database_code_amcsd 0004323 |
|
4.7819 4.7819 15.698 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .629 .019 |
|
MgA 0 0 0 .371 .019 |
|
MgB 0 0 .5 .629 .019 |
|
CdB 0 0 .5 .371 .019 |
|
C 0 0 .239 .024 |
|
O .252 -.026 .249 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = 0, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004324 |
|
4.9207 4.9207 16.2968 90 90 120 R-3c |
|
atom x y z Uiso |
|
Cd 0 0 0 .026 |
|
C 0 0 .25 .021 |
|
O .260 0 .25 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .1, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004325 |
|
4.8950 4.8950 16.1938 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .9 .026 |
|
Mg 0 0 0 .1 .026 |
|
C 0 0 .25 .021 |
|
O .260 0 .25 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .2, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004326 |
|
4.8670 4.8670 16.0787 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .8 .026 |
|
Mg 0 0 0 .2 .026 |
|
C 0 0 .25 .021 |
|
O .264 0 .25 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .3, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004327 |
|
4.8398 4.8398 15.9621 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .7 .026 |
|
Mg 0 0 0 .3 .026 |
|
C 0 0 .25 .021 |
|
O .264 0 .25 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .4, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004328 |
|
4.8113 4.8113 15.8356 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .718 .019 |
|
MgA 0 0 0 .282 .019 |
|
MgB 0 0 .5 .518 .019 |
|
CdB 0 0 .5 .482 .019 |
|
C 0 0 .246 .024 |
|
O .251 -.024 .256 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004329 |
|
4.7792 4.7792 15.6884 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .595 .019 |
|
MgA 0 0 0 .405 .019 |
|
MgB 0 0 .5 .595 .019 |
|
CdB 0 0 .5 .405 .019 |
|
C 0 0 .244 .024 |
|
O .252 -.025 .254 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .6, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004330 |
|
4.7590 4.7590 15.5956 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .488 .019 |
|
MgA 0 0 0 .512 .019 |
|
MgB 0 0 .5 .688 .019 |
|
CdB 0 0 .5 .312 .019 |
|
C 0 0 .243 .024 |
|
O .254 -.025 .255 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = 1, synthesized at 600 C, 1 GPa, 3 h |
|
_database_code_amcsd 0004331 |
|
4.6338 4.6338 15.0192 90 90 120 R-3c |
|
atom x y z Uiso |
|
Mg 0 0 0 .026 |
|
C 0 0 .25 .021 |
|
O .279 0 .25 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .4, synthesized at 600 C, 1 GPa, 19 h |
|
_database_code_amcsd 0004332 |
|
4.8116 4.8116 15.8303 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .744 .019 |
|
MgA 0 0 0 .256 .019 |
|
MgB 0 0 .5 .544 .019 |
|
CdB 0 0 .5 .456 .019 |
|
C 0 0 .249 .024 |
|
O .252 -.025 .256 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .45, synthesized at 600 C, 1 GPa, 19 h |
|
_database_code_amcsd 0004333 |
|
4.7963 4.7963 15.7663 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .703 .019 |
|
MgA 0 0 0 .297 .019 |
|
MgB 0 0 .5 .603 .019 |
|
CdB 0 0 .5 .397 .019 |
|
C 0 0 .246 .024 |
|
O .252 -.025 .255 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 600 C, 1 GPa, 19 h |
|
_database_code_amcsd 0004334 |
|
4.7813 4.7813 15.7023 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .634 .019 |
|
MgA 0 0 0 .366 .019 |
|
MgB 0 0 .5 .634 .019 |
|
CdB 0 0 .5 .366 .019 |
|
C 0 0 .244 .024 |
|
O .252 -.026 .252 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .55, synthesized at 600 C, 1 GPa, 19 h |
|
_database_code_amcsd 0004335 |
|
4.7752 4.7752 15.673 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .552 .019 |
|
MgA 0 0 0 .448 .019 |
|
MgB 0 0 .5 .652 .019 |
|
CdB 0 0 .5 .348 .019 |
|
C 0 0 .244 .024 |
|
O .252 -.026 .255 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 600 C, 1 GPa, 96 h |
|
_database_code_amcsd 0004336 |
|
4.7818 4.7818 15.7028 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .638 .019 |
|
MgA 0 0 0 .362 .019 |
|
MgB 0 0 .5 .638 .019 |
|
CdB 0 0 .5 .362 .019 |
|
C 0 0 .243 .024 |
|
O .252 -.026 .252 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 650 C, 1 GPa, 120 h |
|
_database_code_amcsd 0004337 |
|
4.7824 4.7824 15.7082 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
CdA 0 0 0 .629 .019 |
|
MgA 0 0 0 .371 .019 |
|
MgB 0 0 .5 .629 .019 |
|
CdB 0 0 .5 .371 .019 |
|
C 0 0 .249 .024 |
|
O .254 -.023 .255 .021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 700 C, 1 GPa, 24 h |
|
_database_code_amcsd 0004338 |
|
4.7820 4.7820 15.7028 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .5 .029 |
|
Cd 0 0 0 .5 .029 |
|
C 0 0 .25 .036 |
|
O .265 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = 0, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004339 |
|
4.9204 4.9204 16.2948 90 90 120 R-3c |
|
atom x y z Uiso |
|
Cd 0 0 0 .029 |
|
C 0 0 .25 .036 |
|
O .260 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .1, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004340 |
|
4.8934 4.8934 16.1892 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .9 .029 |
|
Mg 0 0 0 .1 .029 |
|
C 0 0 .25 .036 |
|
O .260 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .2, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004341 |
|
4.8638 4.8638 16.0679 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .8 .029 |
|
Mg 0 0 0 .2 .029 |
|
C 0 0 .25 .036 |
|
O .264 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .3, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004342 |
|
4.8341 4.8341 15.9434 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .7 .029 |
|
Mg 0 0 0 .3 .029 |
|
C 0 0 .25 .036 |
|
O .264 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Otavite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .4, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004343 |
|
4.8095 4.8095 15.8358 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .6 .029 |
|
Mg 0 0 0 .4 .029 |
|
C 0 0 .25 .036 |
|
O .266 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .5, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004344 |
|
4.7788 4.7788 15.6968 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .5 .029 |
|
Mg 0 0 0 .5 .029 |
|
C 0 0 .25 .036 |
|
O .266 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .6, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004345 |
|
4.7510 4.7510 15.5745 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .4 .029 |
|
Mg 0 0 0 .6 .029 |
|
C 0 0 .25 .036 |
|
O .268 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = .9, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004346 |
|
4.6638 4.6638 15.1720 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cd 0 0 0 .1 .029 |
|
Mg 0 0 0 .9 .029 |
|
C 0 0 .25 .036 |
|
O .276 0 .25 .029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F |
| |
American Mineralogist 92 (2007) 829-836 |
|
Order and miscibility in the otavite - magnesite solid solution |
|
Locality: synthetic |
|
Sample: X_Mg = 1, synthesized at 800 C, 1 GPa, 1 h |
|
_database_code_amcsd 0004347 |
|
4.6334 4.6334 15.0178 90 90 120 R-3c |
|
atom x y z Uiso |
|
Mg 0 0 0 .028 |
|
C 0 0 .25 .022 |
|
O .279 0 .25 .023 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cr2SiO4 |
| |
Dollase W A, Seifert F, O'Neill H St C |
| |
Physics and Chemistry of Minerals 21 (1994) 104-109 |
|
Structure of Cr2SiO4 and possible metal-metal interactions in crystal and melt |
|
Sample: P3A, quenched from 37 kbar and 1600 deg C |
|
_database_code_amcsd 0007858 |
|
5.702 11.169 9.593 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cr .125 .125 .4816 1.3 .0046 .0026 .0064 .0002 0 0 |
|
Si .125 .125 .125 1.0 |
|
O -.0426 .0488 .2315 .7 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cr2SiO4 |
| |
Miletich R, Nowak M, Seifert F, Angel R J, Brandstatter G |
| |
Physics and Chemistry of Minerals 26 (1999) 446-459 |
|
High-pressure crystal chemistry of chromous orthosilicate, Cr2SiO4. |
|
A single-crystal X-ray diffraction and electronic absorption |
|
spectroscopy study |
|
Sample in air: P = 0.0001 GPa |
|
_database_code_amcsd 0008222 |
|
5.7005 11.1651 9.5847 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cr 1/8 1/8 .48166 .93 .00572 .00137 .00372 .00015 0 0 |
|
Si 1/8 1/8 1/8 .73 .00505 .00129 .00240 0 0 0 |
|
O -.04364 .04919 .22985 .95 .00630 .00170 .00320 -.00036 .00058 .00025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cr2SiO4 |
| |
Miletich R, Nowak M, Seifert F, Angel R J, Brandstatter G |
| |
Physics and Chemistry of Minerals 26 (1999) 446-459 |
|
High-pressure crystal chemistry of chromous orthosilicate, Cr2SiO4. |
|
A single-crystal X-ray diffraction and electronic absorption |
|
spectroscopy study |
|
Sample in diamond anvil cell: P = 0.0001 GPa |
|
_database_code_amcsd 0008223 |
|
5.7007 11.1653 9.5850 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cr 1/8 1/8 .48148 .96 .00568 .00137 .00400 .00034 0 0 |
|
Si 1/8 1/8 1/8 .73 .00507 .00129 .00244 0 0 0 |
|
O -.0434 .0484 .2304 .96 .00635 .00170 .00330 -.00015 .00058 -.00059 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cr2SiO4 |
| |
Miletich R, Nowak M, Seifert F, Angel R J, Brandstatter G |
| |
Physics and Chemistry of Minerals 26 (1999) 446-459 |
|
High-pressure crystal chemistry of chromous orthosilicate, Cr2SiO4. |
|
A single-crystal X-ray diffraction and electronic absorption |
|
spectroscopy study |
|
Sample: P = 3.106 GPa |
|
_database_code_amcsd 0008224 |
|
5.6804 11.1174 9.3842 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cr 1/8 1/8 .48147 .93 .00643 .00137 .00366 .00022 0 0 |
|
Si 1/8 1/8 1/8 .76 .00519 .00129 .00278 0 0 0 |
|
O -.0424 .0501 .2314 .98 .00513 .00170 .00410 -.00017 .00039 -.00008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cr2SiO4 |
| |
Miletich R, Nowak M, Seifert F, Angel R J, Brandstatter G |
| |
Physics and Chemistry of Minerals 26 (1999) 446-459 |
|
High-pressure crystal chemistry of chromous orthosilicate, Cr2SiO4. |
|
A single-crystal X-ray diffraction and electronic absorption |
|
spectroscopy study |
|
Sample: P = 5.303 GPa |
|
_database_code_amcsd 0008225 |
|
5.6650 11.0863 9.2742 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cr 1/8 1/8 .48120 .89 .00620 .00137 .00351 -.00013 0 0 |
|
Si 1/8 1/8 1/8 .73 .00575 .00129 .00234 0 0 0 |
|
O -.0415 .0492 .2336 1.0 .00706 .00170 .00363 -.00260 .00054 -.00005 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cr2SiO4 |
| |
Miletich R, Nowak M, Seifert F, Angel R J, Brandstatter G |
| |
Physics and Chemistry of Minerals 26 (1999) 446-459 |
|
High-pressure crystal chemistry of chromous orthosilicate, Cr2SiO4. |
|
A single-crystal X-ray diffraction and electronic absorption |
|
spectroscopy study |
|
Sample: P = 7.300 GPa |
|
_database_code_amcsd 0008226 |
|
5.6512 11.0598 9.1910 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cr 1/8 1/8 .48137 .88 .00640 .00137 .00341 -.00100 0 0 |
|
Si 1/8 1/8 1/8 .70 .00541 .00129 .00233 0 0 0 |
|
O -.0425 .0502 .2344 .96 .00697 .00170 .00346 -.00084 .00053 .00047 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cr2SiO4 |
| |
Miletich R, Nowak M, Seifert F, Angel R J, Brandstatter G |
| |
Physics and Chemistry of Minerals 26 (1999) 446-459 |
|
High-pressure crystal chemistry of chromous orthosilicate, Cr2SiO4. |
|
A single-crystal X-ray diffraction and electronic absorption |
|
spectroscopy study |
|
Sample: P = 9.220 GPa |
|
_database_code_amcsd 0008227 |
|
5.6374 11.0375 9.1192 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cr 1/8 1/8 .48168 .82 .00606 .00137 .00308 -.00016 0 0 |
|
Si 1/8 1/8 1/8 .71 .00635 .00129 .00209 0 0 0 |
|
O -.0417 .0494 .2356 .94 .00745 .00170 .00318 -.00313 .00110 -.00056 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.0 |
|
Note: P = 0.0001 GPa |
|
_database_code_amcsd 0017759 |
|
5.4271 14.7619 5.5978 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4810 .1081 .0226 0.73 |
|
FeM 0 0 0 .36 |
|
FeT .9451 .250 .9335 .44 |
|
O1 .2633 .9821 .2368 .47 |
|
O2 .0227 .1406 .0731 .88 |
|
O3 .6001 .250 .8737 .53 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.0 |
|
Note: P = 2.249 GPa |
|
_database_code_amcsd 0017760 |
|
5.3956 14.6756 5.5703 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4803 .1082 .0224 .65 |
|
FeM 0 0 0 .35 |
|
FeT .9457 .250 .9347 .41 |
|
O1 .2629 .9830 .2371 .42 |
|
O2 .0255 .1394 .0741 .89 |
|
O3 .5976 .250 .8737 .42 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.0 |
|
Note: P = 3.863 GPa |
|
_database_code_amcsd 0017761 |
|
5.3744 14.6175 5.5526 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4808 .1080 .0223 .66 |
|
FeM 0 0 0 .36 |
|
FeT .9459 .250 .9349 .44 |
|
O1 .2621 .9850 .2372 .49 |
|
O2 .0250 .1397 .0734 .89 |
|
O3 .5955 .250 .8746 .66 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.0 |
|
Note: P = 5.564 GPa |
|
_database_code_amcsd 0017762 |
|
5.3522 14.5621 5.5354 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4802 .1080 .0218 .51 |
|
FeM 0 0 0 .19 |
|
FeT .9446 .250 .9344 .29 |
|
O1 .2627 .9827 .2371 .31 |
|
O2 .0270 .1404 .073 .62 |
|
O3 .596 .250 .873 .4 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.0 |
|
Note: P = 6.326 GPa |
|
_database_code_amcsd 0017763 |
|
5.3422 14.5385 5.5277 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4802 .1083 .0216 .65 |
|
FeM 0 0 0 .35 |
|
FeT .9454 .250 .9351 .46 |
|
O1 .2624 .9829 .2377 .43 |
|
O2 .0273 .1409 .0773 .92 |
|
O3 .5923 .250 .8759 .62 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.0 |
|
Note: P = 8.167 GPa |
|
_database_code_amcsd 0017764 |
|
5.3246 14.4819 5.5110 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4802 .1088 .0217 .60 |
|
FeM 0 0 0 .28 |
|
FeT .9455 .250 .9353 .42 |
|
O1 .2617 .9836 .2380 .36 |
|
O2 .0266 .1414 .0761 .72 |
|
O3 .5916 .250 .8756 .61 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.0 |
|
Note: P = 9.73 GPa |
|
_database_code_amcsd 0017765 |
|
5.3035 14.4389 5.4979 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4804 .1089 .0219 .65 |
|
FeM 0 0 0 .37 |
|
FeT .9449 .250 .9352 .45 |
|
O1 .2622 .9825 .2376 .59 |
|
O2 .0276 .1417 .0756 .90 |
|
O3 .5945 .250 .8756 .52 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.37 |
|
Note: P = 0.0001 GPa |
|
_database_code_amcsd 0017766 |
|
5.4042 14.6835 5.5947 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4840 .10830 .0248 .65 |
|
FeM 0 0 0 .93 .45 |
|
AlM 0 0 0 .07 .45 |
|
FeT .9472 .250 .9318 .70 .34 |
|
AlT .9472 .250 .9318 .30 .34 |
|
O1 .260 .9854 .2402 .70 |
|
O2 .023 .1417 .0711 .79 |
|
O3 .602 .250 .8705 .41 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.37 |
|
Note: P = 2.015 GPa |
|
_database_code_amcsd 0017767 |
|
5.3769 14.6032 5.5712 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4838 .10830 .0240 .63 |
|
FeM 0 0 0 .93 .45 |
|
AlM 0 0 0 .07 .45 |
|
FeT .9468 .250 .9325 .70 .32 |
|
AlT .9468 .250 .9325 .30 .32 |
|
O1 .259 .9844 .2404 .57 |
|
O2 .024 .1419 .0735 .85 |
|
O3 .602 .250 .8691 .41 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.37 |
|
Note: P = 3.729 GPa |
|
_database_code_amcsd 0017768 |
|
5.3549 14.5410 5.5524 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4920 .10822 .0239 .96 |
|
FeM 0 0 0 .93 .72 |
|
AlM 0 0 0 .07 .72 |
|
FeT .9491 .250 .9332 .70 .69 |
|
AlT .9491 .250 .9332 .30 .69 |
|
O1 .264 .9840 .2404 .91 |
|
O2 .026 .1426 .075 1.05 |
|
O3 .598 .250 .877 1.0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.37 |
|
Note: P = 6.267 GPa |
|
_database_code_amcsd 0017769 |
|
5.3246 14.4558 5.5273 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4832 .10832 .0238 .64 |
|
FeM 0 0 0 .93 .47 |
|
AlM 0 0 0 .07 .47 |
|
FeT .9470 .250 .9334 .70 .36 |
|
AlT .9470 .250 .9334 .30 .36 |
|
O1 .264 .9837 .2384 .63 |
|
O2 .0274 .1417 .0729 .64 |
|
O3 .606 .250 .871 .55 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.37 |
|
Note: P = 8.89 GPa |
|
_database_code_amcsd 0017770 |
|
5.2953 14.3759 5.5037 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4824 .10837 .0233 .54 |
|
FeM 0 0 0 .93 .37 |
|
AlM 0 0 0 .07 .37 |
|
FeT .9459 .250 .9338 .70 .30 |
|
AlT .9459 .250 .9338 .30 .30 |
|
O1 .259 .9826 .2394 .51 |
|
O2 .026 .1420 .0763 .73 |
|
O3 .608 .250 .870 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 0.0001 GPa |
|
_database_code_amcsd 0017771 |
|
5.383 14.610 5.5920 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .491 .10833 .0266 .71 |
|
FeM 0 0 0 .87 .54 |
|
AlM 0 0 0 .13 .54 |
|
FeT .955 .250 .9295 .58 .57 |
|
AlT .955 .250 .9295 .42 .57 |
|
O1 .246 .9861 .256 .58 |
|
O2 .024 .1424 .0699 .67 |
|
O3 .612 .250 .863 .7 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 1.49 GPa |
|
_database_code_amcsd 0017772 |
|
5.361 14.5523 5.5958 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .491 .10830 .0261 .69 |
|
FeM 0 0 0 .87 .57 |
|
AlM 0 0 0 .13 .57 |
|
FeT .953 .250 .9300 .58 .56 |
|
AlT .953 .250 .9300 .42 .56 |
|
O1 .244 .9862 .256 .72 |
|
O2 .026 .1429 .0699 .71 |
|
O3 .613 .250 .869 .7 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 3.21 GPa |
|
_database_code_amcsd 0017773 |
|
5.3394 14.4853 5.5584 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .489 .10824 .0264 .62 |
|
FeM 0 0 0 .87 .52 |
|
AlM 0 0 0 .13 .52 |
|
FeT .952 .250 .9302 .58 .49 |
|
AlT .952 .250 .9302 .42 .49 |
|
O1 .243 .9853 .259 .66 |
|
O2 .028 .1420 .0708 .80 |
|
O3 .6178 .250 .871 .6 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 4.511 GPa |
|
_database_code_amcsd 0017774 |
|
5.324 14.4380 5.5450 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .488 .10849 .0260 .54 |
|
FeM 0 0 0 .87 .46 |
|
AlM 0 0 0 .13 .46 |
|
FeT .952 .250 .93078 .58 .49 |
|
AlT .952 .250 .93078 .42 .49 |
|
O1 .237 .9842 .260 .54 |
|
O2 .025 .1429 .0718 .78 |
|
O3 .611 .250 .868 .2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 6.27 GPa |
|
_database_code_amcsd 0017775 |
|
5.303 14.3778 5.5290 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .492 .1085 .0256 .72 |
|
FeM 0 0 0 .87 .60 |
|
AlM 0 0 0 .13 .60 |
|
FeT .952 .250 .9309 .58 .58 |
|
AlT .952 .250 .9309 .42 .58 |
|
O1 .247 .9848 .258 .7 |
|
O2 .025 .1430 .072 .9 |
|
O3 .609 .250 .869 .8 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 7.73 GPa |
|
_database_code_amcsd 0017776 |
|
5.2866 14.3321 5.5163 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .495 .10827 .0258 .71 |
|
FeM 0 0 0 .87 .56 |
|
AlM 0 0 0 .13 .56 |
|
FeT .958 .250 .9312 .58 .58 |
|
AlT .958 .250 .9312 .42 .58 |
|
O1 .258 .9844 .253 .67 |
|
O2 .037 .1425 .072 .8 |
|
O3 .613 .250 .871 .6 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
