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
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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
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