American Mineralogist Crystal Structure Database

2 matching records for this search.

Dioptase
Download hom/dioptase.pdf
Ribbe P H, Gibbs G V, Hamil M
Download am/vol62/AM62_807.pdf
American Mineralogist 62 (1977) 807-811
A refinement of the structure of dioptase, Cu6[Si6O18]*6H2O
Note: sample is from Reneville, Congo
_database_code_amcsd 0000587
14.566 14.566 7.778 90 90 120 R-3
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Cu   .40646 .40251 .06300 .00037 .00059 .00146 -.00005 -.00028 -.00044
Si   .17563 .21741 .04130 .00051 .00045 .00118  .00030 -.00003  .00004
O1   .07147 .18088 -.0827 .00088 .00129 .00273  .00068  .00007 -.00010
O2   .28070 .29949 -.0641 .00055 .00087 .00144  .00014 -.00004 -.00026
O3   .15994 .26776 .21390 .00082 .00134 .00142  .00080 -.00059 -.00084
OW   .14217 .18201 .57850 .00304 .00281 .00469  .00195  .00053 -.00090
H1     .146   .106   .559 .00152 .00152 .00401  .00076       0       0
H2     .109   .162   .680 .00208 .00208 .00548  .00104       0       0
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View JMOL 3-D Structure (permalink)
 
Dioptase
Download hom/dioptase.pdf
Belokoneva E L, Gubina Y K, Forsyth J B, Brown P J
 
Physics and Chemistry of Minerals 29 (2002) 430-438
The charge-density distribution, its multipole refinement and the
antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O
_database_code_amcsd 0008642
8.819 8.819 8.819 111.7 111.7 111.7 R-3
atom      x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu   .05885 .46983 -.33953      .00936 .00403 .00383 .00327 .00272 .00212
Si   .08274 .21666 -.17614      .00306 .00380 .00417  .0015  .0014  .0018
O1    .0263 -.0119  -.2636       .0064  .0047  .0099  .0036  .0037  .0038
O2   -.0458  .2162  -.3635       .0059  .0066  .0062  .0032  .0025  .0045
O3    .3225  .3744  -.0534       .0049  .0052  .0117  .0031  .0046  .0041
O4    .6187  .7197   .3966       .0170  .0184  .0156  .0090  .0081  .0072
H1    .5278  .7079   .4344  .06
H2    .7546  .8019   .5168  .04
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 2
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