American Mineralogist Crystal Structure Database

3 matching records for this search.

Tschermigite
Download hom/tschermigite.pdf
Larson A C, Cromer D T
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=22&spage=793
Acta Crystallographica 22 (1967) 793-800
Refinement of the alum structures. III. X-ray study of the a alums,
K, Rb and NH4Al(SO4)2*12H2O
Locality: Synthetic
_database_code_amcsd 0019048
12.240 12.240 12.240 90 90 90 Pa3
atom       x      y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
N         .5     .5    .5  .0059  .0059  .0059  .0020  .0020  .0020
Al         0      0     0  .0026  .0026  .0026  .0006  .0006  .0006
S      .3090  .3090 .3090  .0027  .0027  .0027  .0011  .0011  .0011
O(1)   .2408  .2408 .2408  .0155  .0155  .0155 -.0041 -.0041 -.0041
O(2)   .3142  .2607 .4173  .0083  .0170  .0037  .0122  .0037  .0153
Wat(l) .0456  .1383 .2977  .0054  .0024  .0030  .0007  .0009 -.0006
Wat(2) .0184 -.0169 .1546  .0020  .0057  .0005 -.0010 -.0003  .0008
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Tschermigite
Download hom/tschermigite.pdf
Abdeen A M, Will G, Schaefer W, Kirfel A, Bargouth M O, Recker K, Weiss A
Download zk/vol157/ZK157_147.pdf
Zeitschrift fur Kristallographie 157 (1981) 147-166
X-ray and neutron diffraction study of alums
II. The crystal structure of methylammonium aluminium alum
III. The crystal structure of ammonium aluminium alum
Locality: synthetic
Sample: X-ray data
_database_code_amcsd 0010843
12.242 12.242 12.242 90 90 90 Pa3
atom     x      y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
N    .5082  .5082 .5082   .5 2.88  .0048  .0048  .0048  .0003  .0003  .0003
Al       0      0     0      1.68  .0027  .0027  .0027      0      0      0
S    .3083  .3083 .3083      2.04  .0034  .0034  .0034  .0006  .0006  .0006
Os1  .2401  .2401 .2401 .831 4.68  .0078  .0078  .0078 -.0021 -.0021 -.0021
Os2  .3130  .2652 .4199 .831 3.68  .0055  .0084  .0045  .0030  .0012  .0033
Os1' .3709  .3709 .3709 .169 8.93  .0149  .0149  .0149 -.0062 -.0062 -.0062
Os2' .2098  .3701 .2889 .169 8.41  .0100  .0218  .0103  .0142  .0053  .0134
Wat1 .0171 -.0162 .1520      2.24  .0047  .0038  .0027  .0001 -.0003  .0001
Wat2 .0454  .1377 .2979      3.22  .0059  .0047  .0055  .0005 -.0011 -.0009
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Tschermigite
Download hom/tschermigite.pdf
Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A
Download zk/vol157/ZK157_147.pdf
Zeitschrift fur Kristallographie 157 (1981) 147-166
X-ray and neutron diffraction study of alums:
II. The crystal structure of methylammonium aluminium alum
III. The crystal structure of ammonium aluminium alum
Note: Neutron data
_database_code_amcsd 0010844
12.248 12.248 12.248 90 90 90 Pa3
atom     x     y     z  occ  Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
N    .5070 .5070 .5070   .5  1.62  .0027  .0027  .0027 -.0013 -.0013 -.0013
Hn1  .4389 .4389 .4389   .5 10.73  .0179  .0179  .0179  .0095  .0095  .0095
Hn2  .4375 .4969 .5314   .5  8.07  .0116  .0251  .0037 -.0010  .0028 -.0054
Al       0     0     0       1.92  .0032  .0032  .0032      0      0      0
S    .3111 .3111 .3111       4.02  .0067  .0067  .0067  .0012  .0012  .0012
O1A  .2385 .2385 .2385 .831  5.69  .0095  .0095  .0095  .0001  .0001  .0001
O1B  .3831 .3831 .3831 .169  9.65  .0161  .0161  .0161 -.0077 -.0077 -.0077
O2A  .3137 .2640 .4199 .831  3.59  .0045  .0083  .0052  .0029  .0020  .0036
O2B  .2105 .3556 .2823 .169 11.33  .0058  .0367  .0142  .0072 -.0021  .0090
Ow1  .0177 .9829 .1530       2.38  .0057  .0022  .0040 -.0010  .0005 -.0011
Ow2  .0442 .1367 .2990       3.18  .0063  .0034  .0062 -.0005  .0019 -.0007
H1   .0275 .0432 .2059       3.70  .0056  .0087  .0042 -.0001 -.0001  .0006
H2   .0429 .9171 .1874       3.28  .0085  .0042  .0037  .0007 -.0035  .0006
H3   .9958 .1965 .2834       4.86  .0090  .0089  .0064  .0012 -.0021 -.0005
H4   .1182 .1676 .2937       6.19  .0092  .0085  .0132  .0004 -.0059 -.0040
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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: 3
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