|
Stishovite |
 |
Ross N L, Shu J F, Hazen R M, Gasparik T |
 |
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 0, but in the diamond cell |
|
_database_code_amcsd 0001306 |
|
4.1801 4.1801 2.6678 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 .15 |
|
O .3067 .3067 0 .31 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Ross N L, Shu J F, Hazen R M, Gasparik T |
|
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 1.7 Gpa |
|
_database_code_amcsd 0001307 |
|
4.1713 4.1713 2.6655 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 .14 |
|
O .3065 .3065 0 .39 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Ross N L, Shu J F, Hazen R M, Gasparik T |
|
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 2.5 Gpa |
|
_database_code_amcsd 0001308 |
|
4.1667 4.1667 2.6645 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 .29 |
|
O .3061 .3061 0 .22 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Ross N L, Shu J F, Hazen R M, Gasparik T |
|
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 4.0 Gpa |
|
_database_code_amcsd 0001309 |
|
4.1593 4.1593 2.6613 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 .12 |
|
O .3063 .3063 0 .39 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Ross N L, Shu J F, Hazen R M, Gasparik T |
|
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 4.7 Gpa |
|
_database_code_amcsd 0001310 |
|
4.1560 4.1560 2.6601 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 .05 |
|
O .3062 .3062 0 .15 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Ross N L, Shu J F, Hazen R M, Gasparik T |
|
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 9.0 Gpa |
|
_database_code_amcsd 0001311 |
|
4.1337 4.1337 2.6517 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 .13 |
|
O .3057 .3057 0 .09 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Ross N L, Shu J F, Hazen R M, Gasparik T |
|
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 11.0 Gpa |
|
_database_code_amcsd 0001312 |
|
4.1246 4.1246 2.6474 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 .17 |
|
O .3057 .3057 0 .46 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Ross N L, Shu J F, Hazen R M, Gasparik T |
|
American Mineralogist 75 (1990) 739-747 |
|
High-pressure crystal chemistry of stishovite |
|
P = 15.0 Gpa |
|
_database_code_amcsd 0001313 |
|
4.1043 4.1043 2.6417 90 90 90 P4_2/mnm |
|
atom x y z Biso |
|
Si 0 0 0 -.05 |
|
O .3053 .3053 0 .46 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 0.00 GPa |
|
_database_code_amcsd 0001449 |
|
4.8360 4.8360 16.186 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 1.10 |
|
MgB 0 0 .5 .273 0.36 |
|
FeB 0 0 .5 .676 0.36 |
|
MnB 0 0 .5 .054 0.36 |
|
C 0 0 .2443 0.88 |
|
O .2511 -.0289 .2450 1.10 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 1.90 GPa |
|
_database_code_amcsd 0001450 |
|
4.8163 4.8163 15.992 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 1.26 |
|
MgB 0 0 .5 .273 0.34 |
|
FeB 0 0 .5 .676 0.34 |
|
MnB 0 0 .5 .054 0.34 |
|
C 0 0 .2432 0.95 |
|
O .2519 -.0292 .2455 1.17 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 2.97 GPa |
|
_database_code_amcsd 0001451 |
|
4.8070 4.8070 15.881 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 0.96 |
|
MgB 0 0 .5 .273 0.83 |
|
FeB 0 0 .5 .676 0.83 |
|
MnB 0 0 .5 .054 0.83 |
|
C 0 0 .2444 0.84 |
|
O .2523 -.0291 .2452 1.03 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 4.00 GPa |
|
_database_code_amcsd 0001452 |
|
4.7990 4.7990 15.792 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 1.00 |
|
MgB 0 0 .5 .273 0.66 |
|
FeB 0 0 .5 .676 0.66 |
|
MnB 0 0 .5 .054 0.66 |
|
C 0 0 .2441 0.89 |
|
O .2520 -.0290 .2453 1.04 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 0.00 GPa |
|
_database_code_amcsd 0001453 |
|
4.8064 4.8064 16.006 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.71 |
|
MgB 0 0 .5 0.50 |
|
C 0 0 .2431 0.73 |
|
O .2482 -.0357 .2440 0.84 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 1.50 GPa |
|
_database_code_amcsd 0001454 |
|
4.7910 4.7910 15.856 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.79 |
|
MgB 0 0 .5 0.46 |
|
C 0 0 .2434 0.87 |
|
O .2485 -.0355 .2443 0.93 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 2.90 GPa |
|
_database_code_amcsd 0001455 |
|
4.7777 4.7777 15.730 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.88 |
|
MgB 0 0 .5 0.50 |
|
C 0 0 .2426 0.68 |
|
O .2488 -.0359 .2442 0.93 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 3.70 GPa |
|
_database_code_amcsd 0001456 |
|
4.7703 4.7703 15.653 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.84 |
|
MgB 0 0 .5 0.42 |
|
C 0 0 .2416 0.47 |
|
O .2496 -.0359 .2443 0.79 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 4.69 GPa |
|
_database_code_amcsd 0001457 |
|
4.7636 4.7636 15.582 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.76 |
|
MgB 0 0 .5 0.46 |
|
C 0 0 .2439 0.65 |
|
O .2496 -.0359 .2443 0.82 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Ross N L |
|
American Mineralogist 82 (1997) 682-688 |
|
The equation of state and high-pressure behaviour of magnesite |
|
Sample: at P = 0 |
|
_database_code_amcsd 0001905 |
|
4.6339 4.6339 15.0177 90 90 120 R-3c |
|
atom x y z Biso |
|
Mg 0 0 0 .40 |
|
C 0 0 .25 .36 |
|
O .2780 0 .25 .40 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Ross N L |
|
American Mineralogist 82 (1997) 682-688 |
|
The equation of state and high-pressure behaviour of magnesite |
|
Sample: at P = 2.26 GPa |
|
_database_code_amcsd 0001906 |
|
4.6149 4.6149 14.867 90 90 120 R-3c |
|
atom x y z Biso |
|
Mg 0 0 0 .30 |
|
C 0 0 .25 .17 |
|
O .2800 0 .25 .38 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Ross N L |
|
American Mineralogist 82 (1997) 682-688 |
|
The equation of state and high-pressure behaviour of magnesite |
|
Sample: at P = 3.09 GPa |
|
_database_code_amcsd 0001907 |
|
4.6068 4.6068 14.8170 90 90 120 R-3c |
|
atom x y z Biso |
|
Mg 0 0 0 .30 |
|
C 0 0 .25 .39 |
|
O .2790 0 .25 .40 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Ross N L |
|
American Mineralogist 82 (1997) 682-688 |
|
The equation of state and high-pressure behaviour of magnesite |
|
Sample: at P = 4.16 GPa |
|
_database_code_amcsd 0001908 |
|
4.5988 4.5988 14.7525 90 90 120 R-3c |
|
atom x y z Biso |
|
Mg 0 0 0 .29 |
|
C 0 0 .25 .32 |
|
O .2803 0 .25 .37 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Ross N L |
|
American Mineralogist 82 (1997) 682-688 |
|
The equation of state and high-pressure behaviour of magnesite |
|
Sample: at P = 4.77 GPa |
|
_database_code_amcsd 0001909 |
|
4.5937 4.5937 14.7157 90 90 120 R-3c |
|
atom x y z Biso |
|
Mg 0 0 0 .40 |
|
C 0 0 .25 .28 |
|
O .2799 0 .25 .43 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Ross N L |
|
American Mineralogist 82 (1997) 682-688 |
|
The equation of state and high-pressure behaviour of magnesite |
|
Sample: at P = 6.05 GPa |
|
_database_code_amcsd 0001910 |
|
4.5812 4.5812 14.6302 90 90 120 R-3c |
|
atom x y z Biso |
|
Mg 0 0 0 .27 |
|
C 0 0 .25 .16 |
|
O .2800 0 .25 .35 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Leucophoenicite |
|
Welch M D, Marshall W G, Ross N L, Knight K S |
|
American Mineralogist 87 (2002) 154-159 |
|
H positions in leucophoenicite, Mn7Si3(OH)2: |
|
A close relative of the hydrous B phases |
|
Locality: Franklin, New Jersey, USA |
|
_database_code_amcsd 0002751 |
|
10.8259 4.8565 11.3758 90 103.956 90 P2_1/a |
|
atom x y z occ Uiso |
|
Mn1 0 0 0 .0134 |
|
Mn2 .3149 .015 .1396 .64 .0134 |
|
Ca2 .3149 .015 .1396 .32 .0134 |
|
Mg2 .3149 .015 .1396 .02 .0134 |
|
Zn2 .3149 .015 .1396 .02 .0134 |
|
Mn3 .3308 .496 .4157 .0134 |
|
Mn4 .0870 -.009 .2957 .0134 |
|
Si1 .0209 .423 .4366 .5 .0052 |
|
Si2 .1271 .5753 .1418 .0052 |
|
O1 .4916 -.2174 .1463 .0094 |
|
O2 .3398 .2198 -.0238 .0141 |
|
O3 .2270 -.2901 .2595 .0055 |
|
O4 .4151 .241 .3041 .022 |
|
O5 .1753 .2539 .4381 .0134 |
|
O6 .1271 .2457 .1442 .0079 |
|
O7 .5227 .758 .4370 .026 |
|
H1 -.066 .421 .326 .5 .015 |
|
H2 .1265 .404 .436 .5 .015 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Albite |
|
Benusa M D, Angel R J, Ross N L |
|
American Mineralogist 90 (2005) 1115-1120 |
|
Compression of albite, NaAlSi3O8 |
|
Sample: Amelia Court House, Virginia locality P = 6.489 GPa |
|
_database_code_amcsd 0003798 |
|
7.7176 12.5592 7.0113 93.963 117.177 88.132 C-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2490 .9935 .1490 2.5 .0094 .0034 .0261 -.0003 .0104 -.0032 |
|
Al1o -.0021 .16648 .2025 .69 |
|
Si1m -.0096 .82031 .2349 .69 |
|
Si2o .6867 .10437 .3121 .44 |
|
Si2m .6558 .87698 .3551 .50 |
|
Oa1 .0115 .1286 .968 .98 |
|
Oa2 .5675 .9956 .284 .60 |
|
Obo .7989 .0923 .168 .86 |
|
Obm .7872 .8436 .237 1.10 |
|
Oco -.0285 .2993 .265 .78 |
|
Ocm .0150 .6929 .223 1.13 |
|
Odo .2184 .1171 .396 1.35 |
|
Odm .1618 .8737 .431 1.68 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Benusa M D, Angel R J, Ross N L |
|
American Mineralogist 90 (2005) 1115-1120 |
|
Compression of albite, NaAlSi3O8 |
|
Sample: Amelia Court House, Virginia locality P = 8.411 GPa |
|
_database_code_amcsd 0003799 |
|
7.5713 12.5170 6.9697 93.797 117.448 87.508 C-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2419 .9924 .1592 2.06 .0061 .0028 .0226 .0008 .0075 -.0012 |
|
Al1o -.0102 .16866 .1994 .53 |
|
Si1m -.0185 .82205 .2325 .48 |
|
Si2o .6853 .10184 .3109 .43 |
|
Si2m .6446 .87510 .3493 .47 |
|
Oa1 .0137 .1305 .971 1.03 |
|
Oa2 .5636 .9968 .293 .57 |
|
Obo .7927 .0899 .162 .89 |
|
Obm .7637 .8399 .212 .95 |
|
Oco -.0438 .3017 .266 .65 |
|
Ocm .0297 .6969 .255 .97 |
|
Odo .2133 .1229 .397 1.33 |
|
Odm .1475 .8860 .440 1.61 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Benusa M D, Angel R J, Ross N L |
|
American Mineralogist 90 (2005) 1115-1120 |
|
Compression of albite, NaAlSi3O8 |
|
Sample: Amelia Court House, Virginia locality P = 9.431 GPa |
|
_database_code_amcsd 0003800 |
|
7.5028 12.4933 6.9463 93.903 117.791 86.786 C-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2367 .9905 .1659 1.11 .0027 .0018 .0088 .0003 .0010 -.0011 |
|
Al1o -.0159 .17068 .1989 .58 |
|
Si1m -.0233 .82420 .2310 .50 |
|
Si2o .6907 .10098 .3197 .49 |
|
Si2m .6399 .87498 .3462 .45 |
|
Oa1 .0136 .1329 .969 .93 |
|
Oa2 .5569 .9985 .2912 .60 |
|
Obo .7858 .0904 .155 .86 |
|
Obm .7530 .8395 .202 .92 |
|
Oco -.0550 .3039 .2624 .69 |
|
Ocm .0370 .7006 .271 .92 |
|
Odo .2103 .1278 .397 1.09 |
|
Odm .1306 .8953 .434 1.15 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0004109 |
|
7.48388 7.6726 5.76807 90 90 90 Pbnm |
|
atom x y z Biso |
|
Al1 0 0 0 .33 |
|
Al2 .14181 .3451 .25 .40 |
|
Si .15318 .3407 .75 .39 |
|
OA .3607 .4075 .75 .35 |
|
OB .3572 .4348 .25 .42 |
|
OC .4762 .0022 .75 .94 |
|
OD .1258 .2228 .5151 .54 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka |
|
Sample: P = 1.548 GPa |
|
_database_code_amcsd 0004110 |
|
7.46040 7.6395 5.75840 90 90 90 Pbnm |
|
atom x y z Biso |
|
Al1 0 0 0 .40 |
|
Al2 .14164 .3439 .25 .49 |
|
Si .15356 .3414 .75 .37 |
|
OA .3614 .4054 .75 .41 |
|
OB .3562 .4337 .25 .44 |
|
OC .4756 .0040 .75 .94 |
|
OD .1261 .2223 .5148 .61 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka |
|
Sample: P = 4.144 GPa |
|
_database_code_amcsd 0004111 |
|
7.42183 7.5868 5.74298 90 90 90 Pbnm |
|
atom x y z Biso |
|
Al1 0 0 0 .41 |
|
Al2 .1411 .3410 .25 .47 |
|
Si .15455 .3377 .75 .44 |
|
OA .3629 .4080 .75 .41 |
|
OB .3556 .4364 .25 .48 |
|
OC .4747 .0051 .75 .97 |
|
OD .1267 .2194 .5154 .59 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka |
|
Sample: P = 5.750 GPa |
|
_database_code_amcsd 0004112 |
|
7.39939 7.5576 5.73421 90 90 90 Pbnm |
|
atom x y z Biso |
|
Al1 0 0 0 .28 |
|
Al2 .14001 .3378 .25 .31 |
|
Si .15466 .3363 .75 .28 |
|
OA .3639 .4142 .75 .41 |
|
OB .3545 .4452 .25 .42 |
|
OC .4738 .0047 .75 .85 |
|
OD .1275 .2162 .5154 .47 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka |
|
Sample: P = 7.663 GPa |
|
_database_code_amcsd 0004113 |
|
7.3717 7.5243 5.72421 90 90 90 Pbnm |
|
atom x y z Biso |
|
Al1 0 0 0 .25 |
|
Al2 .1397 .3389 .25 .32 |
|
Si .1550 .3363 .75 .25 |
|
OA .3642 .4117 .75 .22 |
|
OB .3550 .4411 .25 .55 |
|
OC .4723 .0033 .75 .84 |
|
OD .1285 .2167 .5148 .47 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0004114 |
|
7.7930 7.89734 5.55583 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .2418 .44 |
|
Al2 .3703 .13879 .5 .41 |
|
Si .2465 .25237 0 .40 |
|
OA .4224 .3638 .5 .43 |
|
OB .4254 .3619 0 .42 |
|
OC .1017 .4012 0 .73 |
|
OD .2292 .1341 .2388 .52 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = 1.474 GPa |
|
_database_code_amcsd 0004115 |
|
7.7568 7.87268 5.54488 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .24198 .29 |
|
Al2 .3704 .13868 .5 .31 |
|
Si .2464 .25148 0 .28 |
|
OA .4217 .3630 .5 .3159 |
|
OB .4257 .3615 0 .36 |
|
OC .1018 .4004 0 .70 |
|
OD .2302 .13261 .2395 .45 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = 2.512 GPa |
|
_database_code_amcsd 0004116 |
|
7.7320 7.85659 5.53642 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .2415 .31 |
|
Al2 .3700 .13868 .5 .31 |
|
Si .2466 .25092 0 .301 |
|
OA .4208 .3637 .5 .37 |
|
OB .4270 .3608 0 .34 |
|
OC .1044 .4001 0 .67 |
|
OD .2296 .1320 .2400 .47 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = 3.129 GPa |
|
_database_code_amcsd 0004117 |
|
7.7186 7.8467 5.5329 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .24182 .299 |
|
Al2 .3699 .13831 .5 .321 |
|
Si .2466 .25083 0 .294 |
|
OA .4203 .3631 .5 .33 |
|
OB .4272 .3601 0 .32 |
|
OC .1020 .3998 0 .71 |
|
OD .2296 .13146 .2394 .44 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = 3.932 GPa |
|
_database_code_amcsd 0004118 |
|
7.7014 7.8354 5.52629 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .2419 .31 |
|
Al2 .3702 .13830 .5 .31 |
|
Si .2472 .25020 0 .28 |
|
OA .4215 .3635 .5 .35 |
|
OB .4259 .3599 0 .38 |
|
OC .1045 .3996 0 .70 |
|
OD .2289 .1315 .2398 .40 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = 5.441 GPa |
|
_database_code_amcsd 0004119 |
|
7.6704 7.81452 5.51589 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .2417 .30 |
|
Al2 .3695 .13774 .5 .30 |
|
Si .2475 .24974 0 .30 |
|
OA .4203 .3633 .5 .3304 |
|
OB .4287 .3584 0 .33 |
|
OC .10377 .3999 0 .75 |
|
OD .2292 .1303 .2399 .39 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = 7.565 GPa |
|
_database_code_amcsd 0004120 |
|
7.6313 7.78625 5.50175 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .2418 .30 |
|
Al2 .3694 .1378 .5 .36 |
|
Si .2471 .2485 0 .37 |
|
OA .4194 .3621 .5 .39 |
|
OB .4290 .3568 0 .37 |
|
OC .1038 .3990 0 .64 |
|
OD .2291 .1290 .2391 .37 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Burt J B, Ross N L, Angel R J, Koch M |
|
American Mineralogist 91 (2006) 319-326 |
|
Equations of state and structures of andalusite |
|
to 9.8 GPa and sillimanite to 8.5 GPa |
|
Locality: Minas Gerais, Brazil |
|
Sample: P = 9.828 GPa |
|
_database_code_amcsd 0004121 |
|
7.5922 7.7600 5.4872 90 90 90 Pnnm |
|
atom x y z Biso |
|
Al1 0 0 .2418 .28 |
|
Al2 .3693 .1378 .5 .28 |
|
Si .2479 .24784 0 .28 |
|
OA .4187 .3631 .5 .33 |
|
OB .4309 .3562 0 .37 |
|
OC .1043 .4003 0 .77 |
|
OD .2288 .1285 .2393 .33 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sinhalite |
|
Hayward C L, Angel R J, Ross N L |
| |
European Journal of Mineralogy 6 (1994) 313-321 |
|
The structural redetermination and crystal chemistry |
|
of sinhalite, MgAlBO4 |
|
_database_code_amcsd 0006536 |
|
4.3320 9.8819 5.6813 90 90 90 Pbnm |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
AlM1 0 0 0 .40 .0059 .00103 .0027 -.00027 -.0005 -.00001 |
|
AlM2 -.01468 .27606 1/4 .05 .41 .0062 .00094 .0031 .00007 0 0 |
|
MgM2 -.01468 .27606 1/4 .92 .41 .0062 .00094 .0031 .00007 0 0 |
|
FeM2 -.01468 .27606 1/4 .015 .41 .0062 .00094 .0031 .00007 0 0 |
|
B .4085 .0874 1/4 .43 .0058 .0010 .0037 -.0002 0 0 |
|
O1 .7410 .08063 1/4 .44 .0051 .00127 .0033 -.0000 0 0 |
|
O2 .2566 .44414 1/4 .41 .0062 .00091 .0032 -.0001 0 0 |
|
O3 .2647 .14876 .0385 .44 .0065 .00106 .0032 -.00015 -.0002 .00025 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 0.0001 GPa |
|
_database_code_amcsd 0007288 |
|
4.6248 5.4825 18.475 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0986 .013 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1201 .007 |
|
AlT2 .1918 .75 .25 .5 .006 |
|
SiT2 .1918 .75 .25 .5 .006 |
|
O1 -.7514 .1323 .0708 .008 |
|
O2 -.3688 .2148 .1714 .011 |
|
O3 0 .5 .227 .018 |
|
OH -.2060 .2985 0 .009 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 1.952 GPa |
|
_database_code_amcsd 0007289 |
|
4.5905 5.4508 18.3970 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0996 .013 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1192 .006 |
|
AlT2 .1933 .75 .25 .5 .006 |
|
SiT2 .1933 .75 .25 .5 .006 |
|
O1 -.7506 .1348 .0717 .011 |
|
O2 -.3709 .2160 .1717 .012 |
|
O3 0 .5 .2302 .019 |
|
OH -.2081 .3028 0 .009 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 4.279 GPa |
|
_database_code_amcsd 0007290 |
|
4.5539 5.4148 18.317 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0996 .013 |
|
Al 0 0 0 .007 |
|
SiT1 .5 0 .1192 .007 |
|
AlT2 .1934 .75 .25 .5 .006 |
|
SiT2 .1934 .75 .25 .5 .006 |
|
O1 -.7506 .1348 .0717 .011 |
|
O2 -.3709 .2160 .1717 .011 |
|
O3 0 .5 .2302 .018 |
|
OH -.2081 .3028 0 .009 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 5.111 GPa |
|
_database_code_amcsd 0007291 |
|
4.5414 5.4023 18.2913 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0996 .012 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1187 .006 |
|
AlT2 .1963 .75 .25 .5 .005 |
|
SiT2 .1963 .75 .25 .5 .005 |
|
O1 -.7537 .1355 .0712 .010 |
|
O2 -.3732 .2192 .1718 .012 |
|
O3 0 .5 .232 .019 |
|
OH -.214 .3045 0 .009 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 6.408 GPa |
|
_database_code_amcsd 0007292 |
|
4.5236 5.3828 18.2482 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0998 .012 |
|
Al 0 0 0 .009 |
|
SiT1 .5 0 .1188 .006 |
|
AlT2 .1974 .75 .25 .5 .05 |
|
SiT2 .1974 .75 .25 .5 .05 |
|
O1 -.7546 .1355 .0730 .009 |
|
O2 -.3738 .2199 .1704 .012 |
|
O3 0 .5 .233 .020 |
|
OH -.215 .3045 0 .010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 7.818 GPa |
|
_database_code_amcsd 0007293 |
|
4.5058 5.3618 18.208 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0995 .014 |
|
Al 0 0 0 .006 |
|
SiT1 .5 0 .1197 .010 |
|
AlT2 .1965 .75 .25 .5 .008 |
|
SiT2 .1965 .75 .25 .5 .008 |
|
O1 -.757 .1346 .0724 .012 |
|
O2 -.379 .223 .1693 .015 |
|
O3 0 .5 .224 .025 |
|
OH -.217 .307 0 .010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 8.207 GPa |
|
_database_code_amcsd 0007294 |
|
4.5008 5.356 18.196 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .1002 .015 |
|
Al 0 0 0 .010 |
|
SiT1 .5 0 .1200 .011 |
|
AlT2 .2004 .75 .25 .5 .009 |
|
SiT2 .2004 .75 .25 .5 .009 |
|
O1 -.7551 .1351 .0716 .007 |
|
O2 -.377 .227 .1683 .021 |
|
O3 0 .5 .219 .027 |
|
OH -.217 .304 0 .006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 9.03 GPa |
|
_database_code_amcsd 0007295 |
|
4.4904 5.342 18.174 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .0998 .011 |
|
Al 0 0 0 .008 |
|
SiT1 .5 0 .1193 .009 |
|
AlT2 .2004 .75 .25 .5 .007 |
|
SiT2 .2004 .75 .25 .5 .007 |
|
O1 -.7562 .1341 .0713 .011 |
|
O2 -.3783 .224 .1692 .017 |
|
O3 0 .5 .230 .038 |
|
OH -.217 .307 0 .006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 9.345 GPa |
|
_database_code_amcsd 0007296 |
|
4.4868 5.335 18.168 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .1006 .013 |
|
Al 0 0 0 .007 |
|
SiT1 .5 0 .1186 .007 |
|
AlT2 .2000 .75 .25 .5 .006 |
|
SiT2 .2000 .75 .25 .5 .006 |
|
O1 -.7534 .1359 .0727 .012 |
|
O2 -.3766 .2224 .1718 .011 |
|
O3 0 .5 .228 .044 |
|
OH -.217 .306 0 .010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Prehnite |
|
Detrie T A, Ross N L, Angel R J, Gatta G D |
| |
European Journal of Mineralogy 21 (2009) 561-570 |
|
Equation of state and structure of prehnite to 9.8 GPa |
|
Locality: N'Chwaning II mine, Kuruman, South Africa |
|
Note: P = 9.75 GPa |
|
_database_code_amcsd 0007297 |
|
4.482 5.3201 18.161 90 90 90 Pncm |
|
atom x y z occ Uiso |
|
Ca 0 .5 .1005 .010 |
|
Al 0 0 0 .011 |
|
SiT1 .5 0 .1199 .008 |
|
AlT2 .1981 .75 .25 .5 .007 |
|
SiT2 .1981 .75 .25 .5 .007 |
|
O1 -.757 .1362 .0722 .009 |
|
O2 -.375 .223 .1699 .014 |
|
O3 0 .5 .230 .053 |
|
OH -.218 .309 0 .005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 16 (1989) 415-420 |
|
Single crystal X-ray diffraction study of MgSiO3 perovskite from 77 to 400 K |
|
Sample: Crystal 1 |
|
_database_code_amcsd 0007451 |
|
4.7786 4.9293 6.9003 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .9856 .0564 .25 .75 |
|
Si 0 .5 0 .49 |
|
O1 .1015 .4673 .25 .45 |
|
O2 .6962 .2983 .0524 .47 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 16 (1989) 415-420 |
|
Single crystal X-ray diffraction study of MgSiO3 perovskite from 77 to 400 K |
|
Sample: Crystal 2 |
|
_database_code_amcsd 0007452 |
|
4.7747 4.9319 6.8987 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .9857 .0556 .25 .63 |
|
Si 0 .5 0 .39 |
|
O1 .1037 .4655 .25 .45 |
|
O2 .6974 .2989 .0538 .31 |
|
|
| Download AMC data (View Text File)
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|
| |
|
MnTiO3 |
| |
Ross N L, Ko J, Prewitt C T |
| |
Physics and Chemistry of Minerals 16 (1989) 621-629 |
|
A new phase transition in MnTiO3: LiNbO3-perovskite structure |
|
Sample: P = 4.5 GPa |
|
_database_code_amcsd 0007462 |
|
5.1048 5.3046 7.418 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mn .9875 .0543 .25 .88 |
|
Ti 0 .5 0 .67 |
|
O1 .1134 .4534 .25 .56 |
|
O2 .6885 .3073 .0621 .80 |
|
|
| Download AMC data (View Text File)
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|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 17 (1990) 228-237 |
|
High-pressure crystal chemistry of MgSiO3 perovskite |
|
Sample: P = .001a GPa |
|
_database_code_amcsd 0007483 |
|
4.7787 4.9313 6.9083 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5141 .5560 .25 .46 |
|
Si .5 0 .5 .25 |
|
O1 .1028 .4660 .25 .32 |
|
O2 .1961 .2014 .5531 .34 |
|
|
| Download AMC data (View Text File)
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|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 17 (1990) 228-237 |
|
High-pressure crystal chemistry of MgSiO3 perovskite |
|
Sample: P = .001b GPa |
|
_database_code_amcsd 0007484 |
|
4.777 4.927 6.89772 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5131 .5563 .25 1.00 |
|
Si .5 0 .5 .66 |
|
O1 .1031 .4654 .25 .67 |
|
O2 .1953 .2010 .5510 .66 |
|
|
| Download AMC data (View Text File)
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|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 17 (1990) 228-237 |
|
High-pressure crystal chemistry of MgSiO3 perovskite |
|
Sample: P = 2.2 GPa |
|
_database_code_amcsd 0007485 |
|
4.762 4.918 6.8767 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5155 .5573 .25 .72 |
|
Si .5 0 .5 .37 |
|
O1 .1007 .4637 .25 .77 |
|
O2 .1979 .2026 .5524 .44 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 17 (1990) 228-237 |
|
High-pressure crystal chemistry of MgSiO3 perovskite |
|
Sample: P = 5.0 GPa |
|
_database_code_amcsd 0007486 |
|
4.746 4.899 6.8538 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5151 .5558 .25 .81 |
|
Si .5 0 .5 .51 |
|
O1 .1019 .4627 .25 .87 |
|
O2 .1976 .2014 .5518 .41 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 17 (1990) 228-237 |
|
High-pressure crystal chemistry of MgSiO3 perovskite |
|
Sample: P = 7.5 GPa |
|
_database_code_amcsd 0007487 |
|
4.7321 4.892 6.836 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5138 .5567 .25 .42 |
|
Si .5 0 .5 .31 |
|
O1 .1021 .4648 .25 .25 |
|
O2 .1954 .2019 .5547 .41 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Ross N L, Hazen R M |
| |
Physics and Chemistry of Minerals 17 (1990) 228-237 |
|
High-pressure crystal chemistry of MgSiO3 perovskite |
|
Sample: P = 10.6 GPa |
|
_database_code_amcsd 0007488 |
|
4.710 4.873 6.807 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5114 .5566 .25 .40 |
|
Si .5 0 .5 .40 |
|
O1 .0991 .4640 .25 .23 |
|
O2 .1964 .2012 .5612 .08 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
ScAlO3 |
| |
Ross N L |
| |
Physics and Chemistry of Minerals 25 (1998) 597-602 |
|
High pressure study of ScAlO3 perovskite |
|
Sample: P = 0.0 GPa |
|
_database_code_amcsd 0008162 |
|
4.9371 5.2322 7.2042 90 90 90 Pbnm |
|
atom x y z Biso |
|
Sc .9796 .0695 .25 .67 |
|
Al 0 .5 0 .63 |
|
O1 .1211 .4561 .25 .75 |
|
O2 .6897 .3066 .0609 .61 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
ScAlO3 |
| |
Ross N L |
| |
Physics and Chemistry of Minerals 25 (1998) 597-602 |
|
High pressure study of ScAlO3 perovskite |
|
Sample: P = 2.58 GPa |
|
_database_code_amcsd 0008163 |
|
4.9192 5.2155 7.1684 90 90 90 Pbnm |
|
atom x y z Biso |
|
Sc .9798 .0703 .25 .62 |
|
Al 0 .5 0 .51 |
|
O1 .1205 .4549 .25 .62 |
|
O2 .6912 .3066 .0607 .64 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
ScAlO3 |
| |
Ross N L |
| |
Physics and Chemistry of Minerals 25 (1998) 597-602 |
|
High pressure study of ScAlO3 perovskite |
|
Sample: P = 3.21 GPa |
|
_database_code_amcsd 0008164 |
|
4.9149 5.2121 7.1620 90 90 90 Pbnm |
|
atom x y z Biso |
|
Sc .9798 .0702 .25 .59 |
|
Al 0 .5 0 .54 |
|
O1 .1210 .4556 .25 .59 |
|
O2 .6907 .3057 .0609 .62 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
ScAlO3 |
| |
Ross N L |
| |
Physics and Chemistry of Minerals 25 (1998) 597-602 |
|
High pressure study of ScAlO3 perovskite |
|
Sample: P = 4.72 GPa |
|
_database_code_amcsd 0008165 |
|
4.9040 5.2033 7.1416 90 90 90 Pbnm |
|
atom x y z Biso |
|
Sc .9793 .0702 .25 .60 |
|
Al 0 .5 0 .49 |
|
O1 .1201 .4554 .25 .61 |
|
O2 .6895 .3058 .0608 .56 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 0.0 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018605 |
|
5.5142 5.6634 7.88162 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01265 .0505 .25 .564 .0034 .0053 .00237 -.00062 0 0 |
|
Sn 0 .5 .5 .305 .0021 .0030 .00108 .00001 .00002 .00008 |
|
O1 .0993 .4646 .25 .60 .0058 .0068 .0010 -.0005 0 0 |
|
O2 .6987 .2988 .0520 .56 .0034 .0038 .0032 -.0026 .0011 -.0016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 0.738 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018606 |
|
5.5043 5.6558 7.8687 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01294 .0505 .25 .558 .0045 .0041 .00246 -.00052 0 0 |
|
Sn 0 .5 .5 .298 .0020 .0020 .00111 .00005 -.00001 .00002 |
|
O1 .1009 .4648 .25 .58 .0096 .0026 .0010 -.0005 0 0 |
|
O2 .6981 .2981 .0518 .59 .0008 .0078 .0027 -.0021 .0011 -.0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 1.50 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018607 |
|
5.4952 5.6486 7.8561 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01276 .0509 .25 .556 .0046 .0042 .00235 .00002 0 0 |
|
Sn 0 .5 .5 .305 .00242 .00285 .00105 -.00001 -.00002 .00010 |
|
O1 .1009 .4637 .25 .63 .0062 .0062 .0014 .0010 0 0 |
|
O2 .6970 .2995 .0514 .59 .0010 .0062 .0035 -.0016 .0007 -.0006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 2.61 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018608 |
|
5.4824 5.6384 7.8387 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01290 .0515 .25 .525 .0043 .0040 .00227 .00029 0 0 |
|
Sn 0 .5 .5 .287 .00238 .00259 .00099 .00003 .00001 .00005 |
|
O1 .1004 .4633 .25 .49 .0062 .0044 .0006 .0003 0 0 |
|
O2 .6977 .2983 .0526 .57 .0050 .0034 .0026 -.0020 .0001 -.0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 3.94 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018609 |
|
5.4676 5.6267 7.8186 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01313 .0517 .25 .531 .0041 .0044 .00223 -.00036 0 0 |
|
Sn 0 .5 .5 .279 .00248 .00236 .00099 .00004 .00001 .00008 |
|
O1 .1014 .4651 .25 .39 .0027 .0056 .0006 -.0003 0 0 |
|
O2 .6967 .2996 .0520 .51 .0040 .0033 .0026 -.0013 .0005 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 5.18 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018610 |
|
5.4538 5.6162 7.8006 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01276 .0520 .25 .514 .0043 .0041 .00209 -.00102 0 0 |
|
Sn 0 .5 .5 .272 .00275 .00189 .00102 .00001 -.00004 .00003 |
|
O1 .1006 .4643 .25 .49 .0068 .0025 .0015 -.0010 0 0 |
|
O2 .6957 .3007 .0524 .45 .0034 .0015 .0031 -.0011 .0005 -.0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 5.98 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018611 |
|
5.44480 5.60887 7.78906 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01314 .0528 .25 .545 .0046 .0039 .00249 -.00090 0 0 |
|
Sn 0 .5 .5 .292 .00267 .00223 .00116 .00000 .00005 .00002 |
|
O1 .1019 .4634 .25 .53 .0057 .0049 .0013 -.0012 0 0 |
|
O2 .6958 .2993 .0533 .54 .0045 .0028 .0030 -.0014 .0003 -.0010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 6.73 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018612 |
|
5.43626 5.60235 7.77743 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01364 .0528 .25 .489 .0039 .0043 .00194 -.00064 0 0 |
|
Sn 0 .5 .5 .290 .00267 .00242 .00104 .00005 .00014 .00001 |
|
O1 .1023 .4647 .25 .48 .0073 .0032 .0007 -.0006 0 0 |
|
O2 .6961 .2989 .0526 .51 .0034 .0034 .0029 -.0016 .0003 -.0003 |
|
|
| Download AMC data (View Text File)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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View JMOL 3-D Structure
|
| |
|
Ba3CaCuSi6O17 |
| |
Angel R J, Ross N L, Finger L W, Hazen R M |
 |
Acta Crystallographica C46 (1990) 2028-2030 |
|
Ba3CaCuSi6O17: a new {1B,11}[4Si6O17] chain silicate |
|
_database_code_amcsd 0010208 |
|
14.405 16.077 7.088 90 90 90 B2mb |
|
atom x y z occ Biso |
|
Ca .0054 .0000 .0000 .966 .67 |
|
Ba .0054 .0000 .0000 .034 .67 |
|
Ba1 -.0040 .2500 .0307 .966 .69 |
|
Ca1 -.0040 .2500 .0307 .034 .69 |
|
Ba2 .2500 .1125 .2587 .84 |
|
Cu .5271 .0000 .0000 .73 |
|
Si1 -.0809 .2500 .5215 .68 |
|
Si2 .1234 .2500 .5404 .96 |
|
Si3 .1640 .0942 .7844 .89 |
|
Si4 .3753 .0890 .7674 .81 |
|
O1 .0206 .2500 .6265 1.3 |
|
O2 .1729 .1689 .6220 1.2 |
|
O3 .2711 .0749 .8486 1.5 |
|
O4 .4179 .1689 .8831 2.8 |
|
O5 -.1557 .2500 .6791 1.3 |
|
O6 .1317 .2500 .3055 1.0 |
|
O7 .1220 .0094 .6955 1.6 |
|
O8 .1043 .1214 .9663 .8 |
|
O9 .3779 .1074 .5461 .6 |
|
O10 .4346 -.0063 .2004 1.5 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Na(Mg0.5Si0.5)Si2O6 |
| |
Angel R J, Gasparik T, Ross N L, Finger L W, Prewitt C T, Hazen R M |
| |
Nature 335 (1988) 156-158 |
|
A silica-rich sodium pyroxene phase with six-coordinated silicon |
|
Locality: synthetic |
|
_database_code_amcsd 0014678 |
|
9.418 8.647 5.274 90 108.13 90 P2/n |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgM1 .7500 .6549 .2500 .56 .0017 .0022 .0041 0 .0005 0 |
|
SiM1(1) .7500 .8469 .7500 .40 .0015 .0013 .0036 0 .0009 0 |
|
NaM2 .7500 .0513 .2500 .83 .0034 .0023 .0060 0 .0006 0 |
|
NaM2(1) .7500 .4567 .7500 1.30 .0056 .0025 .0091 0 -.0011 0 |
|
SiT1 .0447 .8486 .2270 .39 .0012 .0014 .0035 -.0001 .0006 -.0002 |
|
SiT2 .0372 .6652 .7355 .40 .0012 .0016 .0039 -.0000 .0010 .0001 |
|
O1(1) .8620 .8443 .1017 .50 .0012 .0025 .0038 -.0001 .0007 .0002 |
|
O1(2) .8567 .6934 .6562 .46 .0012 .0021 .0030 .0002 .0001 -.0001 |
|
O2(1) .1234 .0146 .3077 .57 .0020 .0018 .0053 -.0005 .0010 -.0004 |
|
O2(2) .0982 .4950 .7911 .68 .0022 .0019 .0073 .0005 .0012 .0001 |
|
O3(1) .1128 .7665 .0119 .58 .0015 .0026 .0050 -.0001 .0009 -.0012 |
|
O3(2) .0930 .7527 .5070 .57 .0016 .0025 .0043 -.0002 .0006 .0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Angel R J, Chopelas A, Ross N L |
| |
Nature 358 (1992) 322-324 |
|
Stability of high-density clinoenstatite at upper-mantle pressures |
|
Sample: P = 7.93 GPa |
|
_database_code_amcsd 0014680 |
|
9.201 8.621 4.908 90 101.50 90 C2/c |
|
atom x y z Biso |
|
Si .2988 .0915 .2112 .29 |
|
Mg1 0 .9057 .25 .37 |
|
Mg2 0 .2742 .25 .57 |
|
O1 .1215 .0914 .139 .4 |
|
O2 .380 .2376 .367 .4 |
|
O3 .357 .0613 .915 .3 |
|
|
| 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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