|
Phase-D |
| |
Yang H, Prewitt C T, Frost D J |
 |
American Mineralogist 82 (1997) 651-654 |
|
Crystal structure of the dense hydrous magnesium silicate, phase D |
|
_database_code_amcsd 0001904 |
|
4.7453 4.7453 4.3450 90 90 120 P-31m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0322 .0322 .0099 .0161 0 0 |
|
Si 2/3 1/3 .5 .945 .0087 .0087 .0064 .00435 0 0 |
|
Mg 2/3 1/3 .5 .055 .0087 .0087 .0064 .00435 0 0 |
|
H .536 0 .091 .37 .9 |
|
O .6327 0 .2716 .0091 .0103 .0120 .00515 -.0002 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fe3O4 |
| |
Fei Y, Frost D J, Mao H K, Prewitt C T, Hausermann D |
|
American Mineralogist 84 (1999) 203-206 |
|
In situ structure determination of the high-pressure phase of Fe3O4 |
|
Sample data recorded at P = 23.96 GPa, T = = 823 K |
|
_database_code_amcsd 0002088 |
|
2.7992 9.4097 9.4832 90 90 90 Pbcm |
|
atom x y z |
|
Fe2+ .724 .3757 .25 |
|
Fe3+ .246 .1107 .0879 |
|
O1 .506 .25 0 |
|
O2 .180 .2447 .25 |
|
O3 .296 .4899 .0980 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
 |
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: Ringby4 |
|
_database_code_amcsd 0003158 |
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8.0633 8.0633 8.0633 90 90 90 *Fd3m |
|
.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .00426 .00426 .00426 0 0 0 |
|
MgOct .5 .5 .5 .998 .00516 .00516 .00516 -.00058 -.00058 -.00058 |
|
O .24391 .24391 .24391 .00459 .00459 .00459 -.00044 -.00044 -.00044 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: Ringby2 |
|
_database_code_amcsd 0003159 |
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8.0682 8.0682 8.0682 90 90 90 *Fd3m |
|
.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .994 .00405 .00405 .00405 0 0 0 |
|
MgOct .5 .5 .5 .972 .00488 .00488 .00488 -.00032 -.00032 -.00032 |
|
O .24393 .24393 .24393 .00475 .00475 .00475 -.00051 -.00051 -.00051 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: Ringby5 |
|
_database_code_amcsd 0003160 |
|
8.0687 8.0687 8.0687 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .00479 .00479 .00479 0 0 0 |
|
MgOct .5 .5 .5 .973 .00556 .00556 .00556 -.00060 -.00060 -.00060 |
|
O .24377 .24377 .24377 .00545 .00545 .00545 -.00056 -.00056 -.00056 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: SZ0107 |
|
_database_code_amcsd 0003161 |
|
8.09027 8.09027 8.09027 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .995 .00458 .00458 .00458 0 0 0 |
|
MgOct .5 .5 .5 .854 .00489 .00489 .00489 -.00042 -.00042 -.00042 |
|
FeOct .5 .5 .5 .103 .00489 .00489 .00489 -.00042 -.00042 -.00042 |
|
O .24354 .24354 .24354 .00530 .00530 .00530 -.00030 -.00030 -.00030 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: SZ0002 |
|
_database_code_amcsd 0003162 |
|
8.0904 8.0904 8.0904 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .00590 .00590 .00590 0 0 0 |
|
MgOct .5 .5 .5 .869 .00547 .00547 .00547 -.00039 -.00039 -.00039 |
|
FeOct .5 .5 .5 .108 .00547 .00547 .00547 -.00039 -.00039 -.00039 |
|
O .24345 .24345 .24345 .00601 .00601 .00601 -.00006 -.00006 -.00006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: SZ9901 |
|
_database_code_amcsd 0003163 |
|
8.0944 8.0944 8.0944 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .00581 .00581 .00581 0 0 0 |
|
MgOct .5 .5 .5 .866 .00548 .00548 .00548 -.00045 -.00045 -.00045 |
|
FeOct .5 .5 .5 .115 .00548 .00548 .00548 -.00045 -.00045 -.00045 |
|
O .24328 .24328 .24328 .00530 .00530 .00530 -.00026 -.00026 -.00026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A |
|
American Mineralogist 88 (2003) 1402-1407 |
|
Structural systematics of hydrous ringwoodite and water in Earth's interior |
|
Sample: SZ0104 |
|
_database_code_amcsd 0003164 |
|
8.1053 8.1053 8.1053 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiTet .125 .125 .125 .987 .00673 .00673 .00673 0 0 0 |
|
MgOct .5 .5 .5 .832 .00564 .00564 .00564 -.00064 -.00064 -.00064 |
|
FeOct .5 .5 .5 .129 .00564 .00564 .00564 -.00064 -.00064 -.00064 |
|
O .24341 .24341 .24341 .00668 .00668 .00668 .00002 .00002 .00002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J |
|
American Mineralogist 90 (2005) 61-70 |
|
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and |
|
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior |
|
Sample: ~150 wt ppm H2O |
|
_database_code_amcsd 0003663 |
|
5.6998 11.4383 8.2573 90 90 90 Imma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .00440 .0047 .0036 .0049 0 0 -.00038 |
|
Mg2 0 .25 .97029 .00437 .0052 .0040 .0039 0 0 0 |
|
Mg3 .25 .12748 .25 .00470 .0042 .0044 .0056 0 -.00087 0 |
|
Si 0 .11978 .61685 .00305 .00302 .00288 .00324 0 0 .00018 |
|
O1 0 .25 .21689 .00441 .0044 .0040 .0048 0 0 0 |
|
O2 0 .25 .71691 .00473 .0066 .0032 .0043 0 0 0 |
|
O3 0 .98983 .25540 .00504 .0057 .0049 .0046 0 0 .0011 |
|
O4 .26133 .12261 .99250 .00473 .0045 .0049 .0048 .0000 .00080 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J |
|
American Mineralogist 90 (2005) 61-70 |
|
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and |
|
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior |
|
Sample: ~3200 wt ppm H2O |
|
_database_code_amcsd 0003664 |
|
5.6941 11.4597 8.2556 90 90 90 Imma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .00647 .0068 .0049 .0077 0 0 .00015 |
|
Mg2 0 .25 .97035 .00547 .0064 .0048 .0052 0 0 0 |
|
Mg3 .25 .12650 .25 .00571 .0050 .0064 .0057 0 -.00072 0 |
|
Si 0 .12011 .61651 .00367 .00348 .00373 .00379 0 0 .00003 |
|
O1 0 .25 .21848 .00600 .0048 .0064 .0068 0 0 0 |
|
O2 0 .25 .71663 .00541 .0077 .0042 .0044 0 0 0 |
|
O3 0 .98934 .25571 .00579 .0068 .0055 .0050 0 0 .0011 |
|
O4 .26098 .12288 .99297 .00559 .0049 .0060 .0058 .0000 .00087 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J |
|
American Mineralogist 90 (2005) 61-70 |
|
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and |
|
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior |
|
Sample: ~9600 wt ppm H2O |
|
_database_code_amcsd 0003665 |
|
5.6890 11.4830 8.2527 90 90 90 Imma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .00804 .0093 .0049 .0099 0 0 .0009 |
|
Mg2 0 .25 .97013 .00584 .0073 .0048 .0054 0 0 0 |
|
Mg3 .25 .12516 .25 .00660 .0054 .0084 .0060 0 -.00077 0 |
|
Si 0 .12033 .61619 .00460 .00479 .00470 .00432 0 0 -.00017 |
|
O1 0 .25 .21995 .00702 .0051 .0084 .0076 0 0 0 |
|
O2 0 .25 .71649 .00622 .0085 .0061 .0040 0 0 0 |
|
O3 0 .98863 .25578 .00663 .0068 .0074 .0058 0 0 .0007 |
|
O4 .26092 .12317 .99359 .00615 .0056 .0067 .0062 .0003 .00071 .0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
|
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
|
Locality: synthetic |
|
Sample: SS0401, 1.66 wt% H2O |
|
_database_code_amcsd 0004543 |
|
5.6807 11.5243 8.2515 90 90.090 90 *I2/m |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 0 0 0 .0124 .0137 .0069 .0165 -.0005 -.0007 .0028 |
|
MgM2 -.00014 .25 .97051 .0069 .0085 .0047 .0076 0 .0000 0 |
|
MgM3a .25 .12299 .25 .871 .0087 .0067 .0106 .0078 0 -.0005 0 |
|
WatM3a .25 .12299 .25 .129 .0087 .0067 .0106 .0078 0 -.0005 0 |
|
MgM3b .75 .37703 .25 .857 .0093 .0071 .0120 .0086 .0003 0 0 |
|
WatM3b .75 .37703 .25 .129 .0093 .0071 .0120 .0086 .0003 0 0 |
|
Si .00000 .12083 .61574 .00666 .0063 .0065 .0072 .00017 .0000 -.00023 |
|
O1 .0002 .25 .2237 .0086 .0068 .0091 .0100 0 .0008 0 |
|
O2 .0002 .25 .7163 .0076 .0090 .0070 .0068 0 .0007 0 |
|
O3 -.0003 .01245 .74375 .0087 .0088 .0090 .0083 -.0003 .0002 .0005 |
|
O4 .2605 .12355 .99419 .0072 .0075 .0056 .0085 .0006 .0002 .0006 |
|
O4b .7389 .37644 .99419 .0074 .0074 .0067 .0080 -.0006 .0011 -.0009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
|
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
|
Locality: synthetic |
|
Sample: SS0402, 1.18 wt% H2O |
|
_database_code_amcsd 0004544 |
|
5.6862 11.5023 8.2526 90 90.013 90 Imma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 0 0 0 .0122 .0080 .0146 .0116 0 0 .0013 |
|
MgM2 0 .25 .97034 .0098 .0066 .0073 .0079 0 0 0 |
|
MgM3 .25 .12426 .25 .8900 .0075 .0110 .0076 .0087 0 -.0007 0 |
|
WatM3 .25 .12426 .25 .0916 .0075 .0110 .0076 .0087 0 -.0007 0 |
|
Si 0 .12059 .61601 .0069 .0068 .0062 .00665 0 0 -.0001 |
|
O1 0 .25 .2214 .0061 .0099 .0099 .0086 0 0 0 |
|
O2 0 .25 .7160 .0092 .0074 .0061 .0076 0 0 0 |
|
O3 0 .98816 .25591 .0096 .0081 .0071 .0083 0 0 0 |
|
O4 .26118 .12338 .99381 .0067 .0079 .0077 .00744 .0003 .0011 .0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
|
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
|
Locality: synthetic |
|
Sample: SS0403, 0.38 wt% H2O |
|
_database_code_amcsd 0004545 |
|
5.6951 11.4628 8.2565 90 90.001 90 Imma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 0 0 0 .0075 .00484 .0080 .00676 0 0 .00026 |
|
MgM2 0 .25 .97005 .0064 .00495 .0050 .00544 0 0 0 |
|
MgM3 .25 .12634 .25 .9614 .0054 .00718 .0061 .00621 0 -.00084 0 |
|
WatM3 .25 .12634 .25 .0296 .0054 .00718 .0061 .00621 0 -.00084 0 |
|
Si 0 .12012 .61649 .0043 .00411 .00377 .00406 0 0 .00002 |
|
O1 0 .25 .21929 .0047 .0052 .0065 .00544 0 0 0 |
|
O2 0 .25 .71641 .0070 .0035 .0037 .00471 0 0 0 |
|
O3 0 .98937 .25617 .0065 .0048 .0049 .00538 0 0 0 |
|
O4 .26184 .12297 .99324 .0044 .0051 .0052 .00491 -.00016 .00089 .00020 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Holl C M, Smyth J R, Jacobsen S D, Frost D J |
| |
American Mineralogist 93 (2008) 598-607 |
|
Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4) |
|
Sample: WS3056, 0.005 wt% H2O |
|
_database_code_amcsd 0004546 |
|
5.7008 11.4407 8.2582 90 90.000 90 Imma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 0 0 0 .0050 .0024 .0086 .0053 0 0 -.0008 |
|
MgM2 0 .25 .97088 .0057 .0020 .0073 .0050 0 0 0 |
|
MgM3 .25 .12750 .25 .0045 .0043 .0073 .0054 0 -.0012 0 |
|
Si 0 .11990 .61705 .0035 .0025 .0052 .0037 0 0 -.0002 |
|
O1 0 .25 .2161 .0040 .0052 .0050 .0048 0 0 0 |
|
O2 0 .25 .7165 .0072 .0019 .0062 .0051 0 0 0 |
|
O3 0 .98993 .2554 .0068 .0021 .0065 .0051 0 0 0 |
|
O4 .2617 .12277 .99216 .0048 .0027 .0077 .0051 -.0004 .0000 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
(Li2Mg)Si2(SiO4)3 |
| |
Yang H, Konzett J, Downs R T, Frost D J |
| |
American Mineralogist 94 (2009) 630-633 |
|
Crystal structure and Raman spectrum of a high-pressure |
|
Li-rich majoritic garnet, (Li2Mg)Si2(SiO4)3 |
|
Locality: synthetic, synthesized at P = 15 GPa, T = 1500 C |
|
_database_code_amcsd 0004916 |
|
11.2660 11.2660 11.2660 90 90 90 Ia3d |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
LiX .125 0 .25 .65 .0133 .0070 .0165 .0165 0 0 .0018 |
|
MgX .125 0 .25 .35 .0133 .0070 .0165 .0165 0 0 .0018 |
|
SiY 0 0 0 .0052 .0052 .0052 .0052 .0002 .0002 .0002 |
|
Si .375 0 .25 .0052 .0056 .0050 .0050 0 0 0 |
|
O .03231 .04389 .64800 .0077 .0075 .0095 .0061 .0010 -.0014 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Hushur A, Manghnani M H, Smyth J R, Nestola F, Frost D J |
| |
American Mineralogist 94 (2009) 751-760 |
|
Crystal chemistry of hydrous forsterite and its vibrational properties up to 41 GPa |
|
Locality: synthetic |
|
Sample: Anhydrous Fo100 |
|
_database_code_amcsd 0004936 |
|
4.7552 10.1985 5.9822 90 90 90 Pbnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .0 .0 .0 .997 .00651 .0060 .0080 .0056 .0 .0 .0 |
|
Mg2 .99148 .27747 .25 .999 .00629 .0067 .0056 .0066 .0 .0 .00015 |
|
Si1 .42643 .09402 .25 .995 .00456 .0040 .0048 .0049 .0 .0 .00004 |
|
O1 .7660 .09150 .25 .0057 .0039 .0069 .0063 .0 .0 .0001 |
|
O2 .2217 .44710 .25 .0056 .0056 .0047 .0064 .0 .0 -.0000 |
|
O3 .2775 .16305 .03313 .00606 .0057 .0069 .0056 .0014 -.0003 .0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Hushur A, Manghnani M H, Smyth J R, Nestola F, Frost D J |
| |
American Mineralogist 94 (2009) 751-760 |
|
Crystal chemistry of hydrous forsterite and its vibrational properties up to 41 GPa |
|
Locality: synthetic |
|
Sample: SZ0408A |
|
_database_code_amcsd 0004937 |
|
4.7545 10.2068 5.9863 90 90 90 Pbnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .0 .0 .0 .984 .00728 .0064 .0090 .00638 .0 .0 .0 |
|
Mg2 .99130 .27702 .25 1.002 .00725 .0073 .00638 .0081 .0 .0 .00028 |
|
Si .42626 .09377 .25 .994 .00515 .00425 .00561 .00558 .0 .0 .00004 |
|
O1 .7661 .09134 .25 .00593 .0042 .0074 .0062 .0 .0 -.0001 |
|
O2 .2217 .44673 .25 .00640 .0063 .0057 .0072 .0 .0 -.0004 |
|
O3 .27705 .16301 .03280 .00662 .0061 .0073 .0064 .0011 .0001 -.0000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Hushur A, Manghnani M H, Smyth J R, Nestola F, Frost D J |
| |
American Mineralogist 94 (2009) 751-760 |
|
Crystal chemistry of hydrous forsterite and its vibrational properties up to 41 GPa |
|
Locality: synthetic |
|
Sample: SZ0408B |
|
_database_code_amcsd 0004938 |
|
4.7547 10.20416 5.98494 90 90 90 Pbnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .0 .0 .0 .990 .0075 .0065 .0089 .0070 .0 .0 .0 |
|
Mg2 .9911 .27714 .25 1.001 .0078 .0074 .0070 .0090 .0 .0 .0000 |
|
Si .4263 .09380 .25 .993 .0060 .0047 .0061 .0073 .0 .0 .0002 |
|
O1 .7659 .0914 .25 .0065 .0047 .0072 .0076 .0 .0 .0006 |
|
O2 .2216 .4469 .25 .0070 .0067 .0063 .0079 .0 .0 -.0005 |
|
O3 .2774 .16284 .0330 .0074 .0066 .0073 .0082 .0012 -.0003 .0005 |
|
|
| Download AMC data (View Text File)
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|
| |
|
(Na.98Mg.02)(Mg.51Si.49)Si2O6 |
| |
Yang H, Konzett J, Frost D J, Downs R T |
| |
American Mineralogist 94 (2009) 942-949 |
|
X-ray diffraction and Raman spectroscopic study of clinopyroxenes with six-coordinated |
|
Si in the Na(Mg0.5Si0.5)Si2O6 - NaAlSi2O6 system |
|
Note: Sample J1 |
|
_database_code_amcsd 0004950 |
|
9.4051 8.6436 5.2679 90 108.142 90 P2/n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NaM2 .75 .05151 .25 .96 .01059 .01223 .00892 .00861 0 .00034 0 |
|
MgM2 .75 .05151 .25 .04 .01059 .01223 .00892 .00861 0 .00034 0 |
|
NaM21 .75 .45644 .75 .01549 .02062 .00885 .01238 0 -.00158 0 |
|
MgM1 .75 .65466 .25 .00688 .00701 .00636 .00695 0 .00170 0 |
|
SiM11 .75 .84705 .75 .98 .00518 .00512 .00464 .00572 0 .00158 0 |
|
SiM1 .75 .84705 .75 .98 .00518 .00512 .00464 .00572 0 .00158 0 |
|
Si1 .04470 .84848 .22631 .00592 .00581 .00573 .00601 -.00043 .00155 -.00017 |
|
Si2 .03724 .66527 .73569 .00596 .00566 .00589 .00625 .00031 .00177 .00045 |
|
O1 .86221 .84423 .10170 .00747 .00594 .00877 .00694 -.00063 .00089 -.00056 |
|
O2 .85625 .69303 .65646 .00731 .00551 .00827 .00832 .00058 .00238 -.00034 |
|
O3 .12357 .01500 .30692 .00848 .00990 .00644 .00931 -.00196 .00331 -.00028 |
|
O4 .09819 .49496 .79057 .01087 .01193 .00868 .01200 .00181 .00371 .00040 |
|
O5 .11251 .76685 .01196 .00858 .00757 .01000 .00807 -.00009 .00230 -.00205 |
|
O6 .09258 .75262 .50666 .00841 .00836 .00957 .00743 -.00124 .00267 .00180 |
|
|
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|
| |
|
Na(Mg.45Al.10Si.45)Si2O6 |
| |
Yang H, Konzett J, Frost D J, Downs R T |
| |
American Mineralogist 94 (2009) 942-949 |
|
X-ray diffraction and Raman spectroscopic study of clinopyroxenes with six-coordinated |
|
Si in the Na(Mg0.5Si0.5)Si2O6 - NaAlSi2O6 system |
|
Note: Sample J2 |
|
_database_code_amcsd 0004951 |
|
9.3957 8.6262 5.2588 90 108.050 90 P2/n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .75 .05171 .25 .485 .01131 .01472 .00693 .01029 0 .00096 0 |
|
Na2 .75 .45582 .75 .483 .01662 .02265 .00824 .01364 0 -.00214 0 |
|
MgM1A .75 .65503 .25 .494 .00753 .00721 .00770 .00755 0 .00209 0 |
|
SiM1B .75 .84699 .75 .487 .00564 .00647 .00526 .00529 0 .00196 0 |
|
Si1 .04427 .84800 .22667 .00683 .00715 .00677 .00638 -.00040 .00180 -.00038 |
|
Si2 .03743 .66469 .73490 .00731 .00719 .00781 .00688 .00021 .00211 .00053 |
|
O1 .86199 .84301 .10340 .00917 .00650 .01080 .00946 .00070 .00136 -.00128 |
|
O2 .85642 .69146 .65479 .00860 .00629 .00793 .01091 .00124 .00169 .00120 |
|
O3 .12282 .01493 .30608 .01021 .01032 .00884 .01086 -.00176 .00240 -.00002 |
|
O4 .09919 .49455 .79087 .01141 .01347 .00891 .01155 .00083 .00342 .00104 |
|
O5 .11187 .76627 .01142 .00975 .00890 .01231 .00845 .00081 .00328 -.00146 |
|
O6 .09329 .75181 .50591 .00967 .00848 .01114 .00866 .00036 .00157 .00358 |
|
|
| Download AMC data (View Text File)
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|
| |
|
(Na.97Mg.03)(Mg.37Al.30Si.33)Si2O6 |
| |
Yang H, Konzett J, Frost D J, Downs R T |
| |
American Mineralogist 94 (2009) 942-949 |
|
X-ray diffraction and Raman spectroscopic study of clinopyroxenes with six-coordinated |
|
Si in the Na(Mg0.5Si0.5)Si2O6 - NaAlSi2O6 system |
|
Note: Sample J3 |
|
_database_code_amcsd 0004952 |
|
9.4410 8.6038 5.2547 90 107.833 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NaM2 0 .29901 .25 .97 .01536 .02015 .01108 .01050 0 -.00173 0 |
|
MgM2 0 .29901 .25 .03 .01536 .02015 .01108 .01050 0 -.00173 0 |
|
MgM1 0 .90483 .25 .37 .00646 .00693 .00730 .00471 0 .00114 0 |
|
AlM1 0 .90483 .25 .30 .00646 .00693 .00730 .00471 0 .00114 0 |
|
SiM1 0 .90483 .25 .33 .00646 .00693 .00730 .00471 0 .00114 0 |
|
Si .29054 .09252 .23014 .00742 .00702 .00982 .00506 .00007 .00132 -.00092 |
|
O1 .10928 .07672 .12931 .01757 .00744 .02326 .02013 .00087 .00145 -.01167 |
|
O2 .36067 .26192 .29734 .01432 .02092 .01079 .01111 -.00122 .00472 -.00069 |
|
O3 .35323 .00760 .00861 .01171 .01209 .01681 .00633 .00393 .00298 -.00150 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
(Na.97Mg.03)(Mg.24Al.55Si.21)Si2O6 |
| |
Yang H, Konzett J, Frost D J, Downs R T |
| |
American Mineralogist 94 (2009) 942-949 |
|
X-ray diffraction and Raman spectroscopic study of clinopyroxenes with six-coordinated |
|
Si in the Na(Mg0.5Si0.5)Si2O6 - NaAlSi2O6 system |
|
Note: Sample J4 |
|
_database_code_amcsd 0004953 |
|
9.4429 8.5946 5.2437 90 107.741 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NaM2 0 .29942 .25 .97 .01399 .01782 .00971 .01098 0 -.00076 0 |
|
MgM2 0 .29942 .25 .03 .01399 .01782 .00971 .01098 0 -.00076 0 |
|
MgM1 0 .90514 .25 .24 .00522 .00495 .00563 .00485 0 .00115 0 |
|
AlM1 0 .90514 .25 .55 .00522 .00495 .00563 .00485 0 .00115 0 |
|
SiM1 0 .90514 .25 .21 .00522 .00495 .00563 .00485 0 .00115 0 |
|
Si .29049 .09280 .22964 .00641 .00562 .00766 .00585 -.00005 .00162 -.00081 |
|
O1 .10940 .07647 .12911 .01352 .00579 .01709 .01689 .00072 .00227 -.00646 |
|
O2 .36077 .26247 .29617 .01233 .01650 .00886 .01140 -.00166 .00390 -.00078 |
|
O3 .35342 .00763 .00784 .01032 .00951 .01432 .00718 .00212 .00262 -.00194 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
(Na.99Mg.01)(Mg.16Al.70Si.14)Si2O6 |
| |
Yang H, Konzett J, Frost D J, Downs R T |
| |
American Mineralogist 94 (2009) 942-949 |
|
X-ray diffraction and Raman spectroscopic study of clinopyroxenes with six-coordinated |
|
Si in the Na(Mg0.5Si0.5)Si2O6 - NaAlSi2O6 system |
|
Note: Sample J5 |
|
_database_code_amcsd 0004954 |
|
9.4373 8.5804 5.2348 90 107.647 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NaM2 0 .29978 .25 .99 .01264 .01579 .00868 .01015 0 -.00101 0 |
|
MgM2 0 .29978 .25 .01 .01264 .01579 .00868 .01015 0 -.00101 0 |
|
MgM1 0 .90555 .25 .16 .00472 .00446 .00500 .00440 0 .00092 0 |
|
AlM1 0 .90555 .25 .70 .00472 .00446 .00500 .00440 0 .00092 0 |
|
SiM1 0 .90555 .25 .14 .00472 .00446 .00500 .00440 0 .00092 0 |
|
Si .29053 .09304 .22912 .00569 .00506 .00648 .00535 -.00016 .00134 -.00043 |
|
O1 .10939 .07643 .12894 .00970 .00523 .01198 .01120 .00017 .00146 -.00222 |
|
O2 .36092 .26281 .29527 .01038 .01256 .00738 .01084 -.00187 .00300 -.00064 |
|
O3 .35358 .00743 .00744 .00896 .00799 .01195 .00706 .00092 .00245 -.00253 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Knorringite |
|
Juhin A, Morin G, Elkaim E, Frost D J, Fialin M, Juillot F, Calas G |
| |
American Mineralogist 95 (2010) 59-63 |
|
Structure refinement of a synthetic knorringite, Mg3(Cr0.8Mg0.1Si0.1)2(SiO4)3 |
|
Locality: synthetic |
|
_database_code_amcsd 0004999 |
|
11.5935 11.5935 11.5935 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
CrY 0 0 0 .84 .34 |
|
MgY 0 0 0 .08 .34 |
|
SiY 0 0 0 .08 .34 |
|
MgX .125 0 .25 1.12 |
|
SiZ .375 0 .25 .46 |
|
O .0348 .0516 .6571 1.08 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phase-D (Al-rich) |
| |
Boffa Ballaran T, Frost D J, Miyajima N, Heidelbach F |
| |
American Mineralogist 95 (2010) 1113-1116 |
|
The structure of a super-aluminous version of the dense |
|
hydrous-magnesium silicate phase D |
|
Locality: synthetic |
|
_database_code_amcsd 0005072 |
|
4.7621 4.7621 4.2964 90 90 120 P-31m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 0 0 0 .06 .0194 .0194 .0160 .0097 0 0 |
|
FeM1 0 0 0 .07 .0194 .0194 .0160 .0097 0 0 |
|
AlM1 0 0 0 .49 .0194 .0194 .0160 .0097 0 0 |
|
SiM1 0 0 0 .33 .0194 .0194 .0160 .0097 0 0 |
|
MgM2 1/3 2/3 .5 .04 .0107 .0107 .0115 .00535 0 0 |
|
FeM2 1/3 2/3 .5 .05 .0107 .0107 .0115 .00535 0 0 |
|
AlM2 1/3 2/3 .5 .32 .0107 .0107 .0115 .00535 0 0 |
|
SiM2 1/3 2/3 .5 .22 .0107 .0107 .0115 .00535 0 0 |
|
MgM3 1/3 2/3 0 .01 .0057 .0057 .0049 .00285 0 0 |
|
FeM3 1/3 2/3 0 .02 .0057 .0057 .0049 .00285 0 0 |
|
AlM3 1/3 2/3 0 .10 .0057 .0057 .0049 .00285 0 0 |
|
SiM3 1/3 2/3 0 .07 .0057 .0057 .0049 .00285 0 0 |
|
O .6659 0 .2500 .0171 .0174 .0173 .0087 -.0042 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phase A |
| |
Holl C M, Smyth J R, Manghnani M H, Amulele G M, |
|
Sekar M, Frost D J, Prakapenka V B, Shen G |
| |
Physics and Chemistry of Minerals 33 (2006) 192-199 |
|
Crystal structure and compression of an iron-bearing Phase A to 33 GPa |
|
_database_code_amcsd 0009025 |
|
7.8678 7.8678 9.5771 90 90 120 P6_3 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .37273 .45537 .3843 .981 .0045 .0028 .0040 .0067 .0017 -.0024 -.0005 |
|
Fe1 .37273 .45537 .3843 .019 .0045 .0028 .0040 .0067 .0017 -.0024 -.0005 |
|
Mg2 .22477 .24370 .1120 .983 .0035 .0026 .0024 .0048 .0007 -.0003 -.0010 |
|
Fe2 .22477 .24370 .1120 .017 .0035 .0026 .0024 .0048 .0007 -.0003 -.0010 |
|
Mg3 1/3 2/3 .1020 .325 .0132 .0129 .0129 .0139 .0065 0 0 |
|
Fe3 1/3 2/3 .1020 .009 .0132 .0129 .0129 .0139 .0065 0 0 |
|
Si1 2/3 1/3 .1730 .0026 .0017 .0018 .0044 .0009 0 0 |
|
Si2 0 0 .4007 .0041 .0042 .0042 .0040 .0021 0 0 |
|
O1 .2013 .0276 -.0230 .0047 .0046 .0027 .0074 .0024 .0014 .0003 |
|
O2 .4761 .0988 .4842 .0057 .0039 .0038 .0091 .0016 -.0013 .0000 |
|
O3 .4541 .2936 .2328 .0063 .0057 .0077 .0056 .0034 .0044 -.0018 |
|
O4 .1703 .4364 .2394 .0059 .0063 .0046 .0056 .0019 -.0017 .0012 |
|
O5 2/3 1/3 0 .0036 .0024 .0024 .0060 .0012 0 0 |
|
O6 0 0 .2329 .0057 .0048 .0048 .0076 .0024 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
(Na0.97Mg0.03)(Mg0.43Fe3+0.17Si0.40)Si2O6 |
| |
Posner E S, Konzett J, Frost D J, Downs R T, Yang H |
 |
Acta Crystallographica E68 (2012) i18-i18 |
|
High-pressure synthetic (Na0.97Mg0.03)(Mg0.43Fe3+0.17Si0.40)Si2O6, |
|
with six-coordinated silicon, isostructural with P2/n omphacite |
|
Locality: synthetic |
|
_database_code_amcsd 0018651 |
|
9.4432 8.6457 5.2540 90 108.003 90 P2/n |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NaM2 .75 .04980 .25 .94 .0129 .0162 .0106 .0093 0 .0002 0 |
|
MgM2 .75 .04980 .25 .06 .0129 .0162 .0106 .0093 0 .0002 0 |
|
NaM21 .75 .45601 .75 .0169 .0210 .0107 .0128 0 -.0037 0 |
|
MgM1 .75 .65310 .25 .86 .00495 .0060 .0045 .0037 0 .0006 0 |
|
FeM1 .75 .65310 .25 .14 .00495 .0060 .0045 .0037 0 .0006 0 |
|
SiM11 .75 .84745 .75 .80 .00855 .0094 .0085 .0073 0 .0020 0 |
|
FeM11 .75 .84745 .75 .20 .00855 .0094 .0085 .0073 0 .0020 0 |
|
Si1 .04344 .84714 .22988 .00748 .0081 .0074 .0065 -.0002 .0016 -.0005 |
|
Si2 .03811 .66398 .73666 .00731 .0075 .0076 .0065 .0000 .0018 .0004 |
|
O1 .86242 .8417 .1106 .0133 .0103 .0128 .0165 .0007 .0039 -.0023 |
|
O2 .85803 .6879 .6524 .0129 .0074 .0173 .0132 -.0013 .0018 .0035 |
|
O3 .1201 .0136 .3071 .0130 .0200 .0074 .0106 -.0014 .0033 -.0009 |
|
O4 .1012 .4949 .7949 .0141 .0188 .0104 .0132 .0006 .0050 .0002 |
|
O5 .10966 .7652 .0132 .0105 .0098 .0136 .0078 .0009 .0024 -.0018 |
|
O6 .09535 .74992 .5087 .0112 .0125 .0129 .0086 -.0017 .0037 .0017 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 143 K |
|
_database_code_amcsd 0018824 |
|
8.0746 8.0746 8.0746 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .98 .0042 .0042 .0042 -.0006 -.0006 -.0006 |
|
Si .125 .125 .125 .0061 .0061 .0061 0 0 0 |
|
O .2437 .2437 .2437 .0039 .0039 .0039 .0007 .0007 .0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 193 K |
|
_database_code_amcsd 0018825 |
|
8.0756 8.0756 8.0756 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .97 .0049 .0049 .0049 -.0006 -.0006 -.0006 |
|
Si .125 .125 .125 .0054 .0054 .0054 0 0 0 |
|
O .2438 .2438 .2438 .0047 .0047 .0047 .0005 .0005 .0005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 243 K |
|
_database_code_amcsd 0018826 |
|
8.0777 8.0777 8.0777 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .96 .0056 .0056 .0056 -.0005 -.0005 -.0005 |
|
Si .125 .125 .125 .98 .0052 .0052 .0052 0 0 0 |
|
O .2438 .2438 .2438 .0059 .0059 .0059 .0006 .0006 .0006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 303 K |
|
_database_code_amcsd 0018827 |
|
8.0816 8.0816 8.0816 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .95 .0058 .0058 .0058 -.0009 -.0009 -.0009 |
|
Si .125 .125 .125 .99 .0061 .0061 .0061 0 0 0 |
|
O .2438 .2438 .2438 .0065 .0065 .0065 .0005 .0005 .0005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 350 K |
|
_database_code_amcsd 0018828 |
|
8.0860 8.0860 8.0860 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .95 .0075 .0075 .0075 -.0007 -.0007 -.0007 |
|
Si .125 .125 .125 .0083 .0083 .0083 0 0 0 |
|
O .2437 .2437 .2437 .0081 .0081 .0081 .0007 .0007 .0007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 396 K |
|
_database_code_amcsd 0018829 |
|
8.0889 8.0889 8.0889 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .96 .0081 .0081 .0081 -.0010 -.0010 -.0010 |
|
Si .125 .125 .125 .0079 .0079 .0079 0 0 0 |
|
O .2437 .2437 .2437 .0079 .0079 .0079 .0007 .0007 .0007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 443 K |
|
_database_code_amcsd 0018830 |
|
8.0931 8.0931 8.0931 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .95 .0090 .0090 .0090 -.0010 -.0010 -.0010 |
|
Si .125 .125 .125 .0088 .0088 .0088 0 0 0 |
|
O .2438 .2438 .2438 .0089 .0089 .0089 .0004 .0004 .0004 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 489 K |
|
_database_code_amcsd 0018831 |
|
8.0976 8.0976 8.0976 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .96 .0104 .0104 .0104 -.0012 -.0012 -.0012 |
|
Si .125 .125 .125 .98 .0091 .0091 .0091 0 0 0 |
|
O .2438 .2438 .2438 .0101 .0101 .0101 -.0002 -.0002 -.0002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 537 K |
|
_database_code_amcsd 0018832 |
|
8.1030 8.1030 8.1030 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .96 .0109 .0109 .0109 -.0017 -.0017 -.0017 |
|
Si .125 .125 .125 .0116 .0116 .0116 0 0 0 |
|
O .2437 .2437 .2437 .0102 .0102 .0102 .0008 .0008 .0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 586 K |
|
_database_code_amcsd 0018833 |
|
8.1084 8.1084 8.1084 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .94 .0122 .0122 .0122 -.0016 -.0016 -.0016 |
|
Si .125 .125 .125 .98 .0121 .0121 .0121 0 0 0 |
|
O .2436 .2436 .2436 .0132 .0132 .0132 .0008 .0008 .0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 635 K |
|
_database_code_amcsd 0018834 |
|
8.1164 8.1164 8.1164 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .92 .0127 .0127 .0127 -.0026 -.0026 -.0026 |
|
Si .125 .125 .125 .95 .0116 .0116 .0116 0 0 0 |
|
O .2437 .2437 .2437 .0147 .0147 .0147 .0007 .0007 .0007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 685 K |
|
_database_code_amcsd 0018835 |
|
8.1279 8.1279 8.1279 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .94 .0175 .0175 .0175 -.0024 -.0024 -.0024 |
|
Si .125 .125 .125 .95 .0160 .0160 .0160 0 0 0 |
|
O .2438 .2438 .2438 .0180 .0180 .0180 .0004 .0004 .0004 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: T = 736 K |
|
_database_code_amcsd 0018836 |
|
8.1430 8.1430 8.1430 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .92 .0205 .0205 .0205 -.0033 -.0033 -.0033 |
|
Si .125 .125 .125 .93 .0195 .0195 .0195 0 0 0 |
|
O .2438 .2438 .2438 .0219 .0219 .0219 .0015 .0015 .0015 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: at room T after heating to T = 635 K |
|
_database_code_amcsd 0018837 |
|
8.0947 8.0947 8.0947 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .94 .0086 .0086 .0086 -.0013 -.0013 -.0013 |
|
Si .125 .125 .125 .96 .0100 .0100 .0100 0 0 0 |
|
O .2440 .2440 .2440 .0095 .0095 .0095 .0008 .0008 .0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: at room T after heating to T = 685 K |
|
_database_code_amcsd 0018838 |
|
8.1031 8.1031 8.1031 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .93 .0110 .0110 .0110 -.0017 -.0017 -.0017 |
|
Si .125 .125 .125 .94 .0121 .0121 .0121 0 0 0 |
|
O .2440 .2440 .2440 .0132 .0132 .0132 .0017 .0017 .0017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: at room T after heating to T = 736 K |
|
_database_code_amcsd 0018839 |
|
8.1115 8.1115 8.1115 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .92 .0134 .0134 .0134 -.0022 -.0022 -.0022 |
|
Si .125 .125 .125 .91 .0142 .0142 .0142 0 0 0 |
|
O .2442 .2442 .2442 .0168 .0168 .0168 .0019 .0019 .0019 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: at room T after heating to T = 635 K, split Si model |
|
_database_code_amcsd 0018840 |
|
8.0947 8.0947 8.0947 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .94 .0086 .0086 .0086 -.0012 -.0012 -.0012 |
|
Si1 .125 .125 .125 .95 .0100 .0100 .0100 0 0 0 |
|
Si2 .5 .5 0 .01 |
|
O .2441 .2441 .2441 .0098 .0098 .0098 .0008 .0008 .0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: at room T after heating to T = 685 K, split Si model |
|
_database_code_amcsd 0018841 |
|
8.1031 8.1031 8.1031 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .92 .0114 .0114 .0114 -.0017 -.0017 -.0017 |
|
Si1 .125 .125 .125 .92 .0124 .0124 .0124 0 0 0 |
|
Si2 .5 .5 0 .03 |
|
O .2442 .2442 .2442 .0137 .0137 .0137 .0017 .0017 .0017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ringwoodite |
|
Ye Y, Brown D A, Smyth J R, Panero W R, Jacobsen S D, Chang Y Y, Townsend J P, |
|
Thomas S M, Hauri E H, Dera P, Frost D J |
| |
American Mineralogist 97 (2012) 573-582 |
|
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O |
|
Locality: synthetic |
|
Note: at room T after heating to T = 736 K, split Si model |
|
_database_code_amcsd 0018842 |
|
8.1115 8.1115 8.1115 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5 .5 .5 .90 .0142 .0142 .0142 -.0021 -.0021 -.0021 |
|
Si1 .125 .125 .125 .87 .0147 .0147 .0147 0 0 0 |
|
Si2 .5 .5 0 .05 |
|
O .2444 .2444 .2444 .0176 .0176 .0176 .0019 .0019 .0019 |
|
|
| 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
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