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Wadsleyite |
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Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J |
 |
American Mineralogist 90 (2005) 61-70 |
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A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and |
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single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior |
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Sample: ~150 wt ppm H2O |
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_database_code_amcsd 0003663 |
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5.6998 11.4383 8.2573 90 90 90 Imma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .00440 .0047 .0036 .0049 0 0 -.00038 |
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Mg2 0 .25 .97029 .00437 .0052 .0040 .0039 0 0 0 |
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Mg3 .25 .12748 .25 .00470 .0042 .0044 .0056 0 -.00087 0 |
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Si 0 .11978 .61685 .00305 .00302 .00288 .00324 0 0 .00018 |
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O1 0 .25 .21689 .00441 .0044 .0040 .0048 0 0 0 |
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O2 0 .25 .71691 .00473 .0066 .0032 .0043 0 0 0 |
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O3 0 .98983 .25540 .00504 .0057 .0049 .0046 0 0 .0011 |
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O4 .26133 .12261 .99250 .00473 .0045 .0049 .0048 .0000 .00080 .0001 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
|
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 |
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_database_code_amcsd 0003664 |
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5.6941 11.4597 8.2556 90 90 90 Imma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .00647 .0068 .0049 .0077 0 0 .00015 |
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Mg2 0 .25 .97035 .00547 .0064 .0048 .0052 0 0 0 |
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Mg3 .25 .12650 .25 .00571 .0050 .0064 .0057 0 -.00072 0 |
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Si 0 .12011 .61651 .00367 .00348 .00373 .00379 0 0 .00003 |
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O1 0 .25 .21848 .00600 .0048 .0064 .0068 0 0 0 |
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O2 0 .25 .71663 .00541 .0077 .0042 .0044 0 0 0 |
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O3 0 .98934 .25571 .00579 .0068 .0055 .0050 0 0 .0011 |
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O4 .26098 .12288 .99297 .00559 .0049 .0060 .0058 .0000 .00087 .0001 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
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_database_code_amcsd 0003665 |
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5.6890 11.4830 8.2527 90 90 90 Imma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .00804 .0093 .0049 .0099 0 0 .0009 |
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Mg2 0 .25 .97013 .00584 .0073 .0048 .0054 0 0 0 |
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Mg3 .25 .12516 .25 .00660 .0054 .0084 .0060 0 -.00077 0 |
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Si 0 .12033 .61619 .00460 .00479 .00470 .00432 0 0 -.00017 |
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O1 0 .25 .21995 .00702 .0051 .0084 .0076 0 0 0 |
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O2 0 .25 .71649 .00622 .0085 .0061 .0040 0 0 0 |
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O3 0 .98863 .25578 .00663 .0068 .0074 .0058 0 0 .0007 |
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O4 .26092 .12317 .99359 .00615 .0056 .0067 .0062 .0003 .00071 .0003 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
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