American Mineralogist Crystal Structure Database

2 matching records for this search.

Klebelsbergite
Download hom/klebelsbergite.pdf
Manchetti S, Sabelli C
Download am/vol65/AM65_931.pdf
American Mineralogist 65 (1980) 931-935
The crystal structure of klebelsbergite Sb4O4(OH)2SO4
_database_code_amcsd 0000795
5.766 11.274 14.887 90 90 90 Pca2_1
atom     x     y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Sb1  .4789 .3596   .25      0.0059 0.0029 0.0014 0.0005 0.0004 0.0001
Sb2  .3917 .0874 .0914      0.0060 0.0019 0.0009 0.0004 0.0000 0.0000
Sb3  .1526 .4078 .4322      0.0056 0.0020 0.0009 0.0005 -.0002 0.0001
Sb4  .0483 .1412 .2673      0.0071 0.0026 0.0013 0.0008 0.0006 -.0002
S    .6780 .2595 .5083      0.0064 0.0034 0.0011 -.0001 -.0007 0.0002
O1   .8525 .2505 .4312      0.0191 0.0065 0.0006 0.0004 0.0015 0.0013
O2   .6400 .3877 .5285      0.0288 0.0017 0.0024 -.0002 -.0032 -.0001
O3   .4627 .2026 .4849      0.0137 0.0149 0.0025 -.0106 0.0002 -.0035
O4   .7742 .2015 .5899      0.0128 0.0125 0.0009 0.0077 0.0015 0.0028
O5   .2856 .4627 .1823      0.0166 0.0020 0.0015 0.0044 0.0001 0.0006
O6   .3077 .2026 .1821      0.0077 0.0026 0.0008 -.0017 0.0022 0.0001
O7   .4238 .4919 .3657      0.0053 0.0061 0.0005 -.0041 0.0013 -.0012
O8   .1178 .0069 .1642      0.0026 0.0018 0.0010 0.0006 -.0013 0.0005
O9   .2723 .0515 .3413      0.0268 0.0036 0.0014 -.0026 -.0058 0.0001
O10  .1994 .3088 .3213      0.0098 0.0016 0.0011 -.0019 0.0021 -.0013
H1   .3010 .5130 .1290   4.
H2   .3370 .1010 .3890   4.
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Klebelsbergite
Download hom/klebelsbergite.pdf
Roper A J, Leverett P, Murphy T D, Williams P A, Hibbs D E
 
American Mineralogist 100 (2015) 602-607
Klebelsbergite, Sb4O4SO4(OH)2: Stability relationships, formation in nature,
and refinement of its structure
Locality: Synthetic
_database_code_amcsd 0020337
5.7563 11.2538 14.8627 90 90 90 Pca2_1
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
Sb1  .47915 .35978 .27541 .00894 .00668 .01093 .00920 .00070 .00111  .00078
Sb2  .39265 .08777 .11631 .00691 .00645 .00805 .00624 .00058 .00009 -.00010
Sb3  .15311 .40793 .45788 .00655 .00611 .00752 .00602 .00057 .00000  .00000
Sb4  .04775 .14102 .29264 .00838 .00699 .00993 .00822 .00080 .00074 -.00029
S    .82207 .26043 .03258  .0082  .0073  .0098  .0075  .0003  .0009   .0013
O1    .6523  .2477 -.0419  .0146  .0147  .0178  .0111  .0040 -.0039  -.0016
O2    .8534  .3868  .0536  .0182   .031  .0113  .0128  .0008 -.0016   .0021
O3    .0424  .2032  .0093  .0216  .0103   .032   .023  .0072  .0004  -.0135
O4    .7252  .2020  .1148  .0180  .0222  .0224  .0093 -.0105 -.0001   .0033
O5    .2818  .4624  .2025  .0124  .0109  .0127  .0135  .0007  .0002   .0028
O6    .3127  .2056  .2091  .0087  .0099  .0070  .0091 -.0018  .0017  -.0022
O7    .4243  .4908  .3905  .0077  .0045  .0109  .0076 -.0020  .0004  -.0022
O8    .6145 -.0095  .1891  .0085  .0046  .0106  .0104  .0018  .0006   .0006
O9    .2755  .0509  .3635  .0145   .017  .0121  .0143  .0014 -.0073   .0010
O10   .2029  .3071  .3486  .0099  .0096  .0123  .0077 -.0036  .0045  -.0037
H1     .381   .493   .166   .017
H2     .345   .094   .404   .020
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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