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American Mineralogist Crystal Structure Database

1 matching records for this search.

Gengenbachite
  
Hu Z B, Wang C X, Tong C Q, Huang Y X, Pan Y, Mi J X
  
The Canadian Mineralogist 51 (2013) 223-232
Crystal structure and magnetic property of synthetic gengenbachite,
KH8(Fe2.66Al0.34)(PO4)6*6H2O
Locality: synthetic
_database_code_amcsd 0020142
9.044 9.044 16.706 90 90 120 P31c
atom       x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K(1)     1/3    2/3 .32379      .0436  .0443  .0443  .0423  .0221      0      0
Fe(1)      0      0 .50015 .843 .0088  .0087  .0087  .0088  .0044      0      0
Al(1)      0      0 .50015 .157 .0088  .0087  .0087  .0088  .0044      0      0
Fe(2)    2/3    1/3 .30388 .886 .0071  .0086  .0086  .0039  .0043      0      0
Al(2)    2/3    1/3 .30388 .114 .0071  .0086  .0086  .0039  .0043      0      0
Fe(3)    2/3    1/3 .58153 .933 .0085  .0092  .0092  .0070  .0046      0      0
Al(3)    2/3    1/3 .58153 .067 .0085  .0092  .0092  .0070  .0046      0      0
P(1)  .38400 .27486 .44078      .0105  .0103  .0115  .0089  .0049  .0016  .0008
O(1)   .4557  .2481  .5173      .0160   .011   .022   .016  .0089 -.0002 -.0010
O(2)   .1923  .1560  .4385      .0191  .0113   .030  .0132  .0080   .000   .007
O(3)   .4182  .4634  .4394      .0203   .032  .0153  .0171  .0150  -.006  -.002
O(4)   .4590  .2497  .3659      .0199   .017   .022   .014   .004  .0061 -.0010
P(2)  .44168 .47529 .66906      .0132  .0155  .0159  .0114  .0103  .0000 -.0017
O(5)   .4721  .5979  .7362      .0157   .016   .019   .012   .008  .0045 -.0035
O(6)   .2833  .2957  .6856      .0252   .020   .026   .023  .0073   .000  -.001
O(7)   .5975  .4624  .6558      .0177   .021   .018   .017   .013  .0026 -.0042
O(8)   .3907  .5334  .5928 .333 .0294   .048   .040  .0128   .032 -.0038 -.0007
OH(8)  .3907  .5334  .5928 .667 .0294   .048   .040  .0128   .032 -.0038 -.0007
Ow(1)  .0191  .1831  .5776      .0187   .018   .020   .021  .0116 -.0092 -.0126
Ow(2)  .1133  .3058  .3005      .0349   .024   .054   .033   .024  .0059   .019
H(1)    .086   .236   .613        .05
H(2)   -.056   .205   .566        .05
H(3)   .1323  .2584  .3483        .05
H(4)    .026   .307   .289        .05
H(5)   .3702  .4686  .4875        .05
H(6)   .2758  .2479  .7261        .05


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