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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
Locality: 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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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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