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