American Mineralogist Crystal Structure Database

14 matching records for this search.

Zircosulfate
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Singer J, Cromer D T
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=12&spage=719
Acta Crystallographica 12 (1959) 719-723
The crystal structure analysis of zirconium sulphate tetrahydrate
Locality: synthetic
_database_code_amcsd 0009235
25.92 11.62 5.532 90 90 90 Fddd
atom     x     y     z Biso
Zr       0     0     0 .453
S    .3065     0     0 .881
O1   .0874 .2292 .5375 1.46
O2   .0223 .1486 .7847 1.63
Wat3 .0659 .0551 .2170 1.74
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Sodium alum
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Cromer D T, Kay M I, Larson A C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=22&spage=182
Acta Crystallographica 22 (1967) 182-187
Refinement of the alum structures. II. X-ray and neutron diffraction of
NaAl(SO4)2*12H2O, gamma alum
Locality: synthetic
_database_code_amcsd 0009306
12.213 12.213 12.213 90 90 90 Pa3
atom     x     y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na      .5    .5    .5      .00412 .00412 .00412 -.00030 -.00030 -.00030
Al       0     0     0      .00284 .00284 .00284  .00050  .00050  .00050
S    .2652 .2652 .2652      .00397 .00397 .00397  .00044  .00044  .00044
OSl  .3343 .3343 .3343      .00687 .00687 .00687 -.00291 -.00291 -.00291
OS2  .2957 .2783 .1508      .01417 .00724 .00535 -.00987  .00733 -.00168
Ow3  .0767 .0403 .3188      .00619 .00591 .00419 -.00367  .00048  .00110
Ow4  .1371 .9596 .0573      .00338 .00438 .00498  .00077 -.00097  .00173
H1    .585  .319  .378  3.4
H2    .486  .308  .383  4.0
H3    .555  .202  .502  3.2
H4    .588  .339  .113  2.4
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Alum-(Na)
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Cromer D T, Kay M I, Larson A C
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Acta Crystallographica 22 (1967) 182-187
Refinement of the alum structures. II. X-ray and neutron diffraction of
NaAl(SO4)2*12H2O, gamma alum
Locality: synthetic
_database_code_amcsd 0009307
12.213 12.213 12.213 90 90 90 Pa3
atom     x     y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na      .5    .5    .5      .00412 .00412 .00412 -.00030 -.00030 -.00030
Al       0     0     0      .00284 .00284 .00284  .00050  .00050  .00050
S    .2652 .2652 .2652      .00397 .00397 .00397  .00044  .00044  .00044
OSl  .3343 .3343 .3343      .00687 .00687 .00687 -.00291 -.00291 -.00291
OS2  .2957 .2783 .1508      .01417 .00724 .00535 -.00987  .00733 -.00168
Ow3  .0767 .0403 .3188      .00619 .00591 .00419 -.00367  .00048  .00110
Ow4  .1371 .9596 .0573      .00338 .00438 .00498  .00077 -.00097  .00173
H1    .585  .319  .378  3.4
H2    .486  .308  .383  4.0
H3    .555  .202  .502  3.2
H4    .588  .339  .113  2.4
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Alum-(K)
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Larson A C, Cromer D T
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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 0019046
12.157 12.157 12.157 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)
K         .5     .5    .5 .70  2.6
K'      .485   .485  .485 .30  2.9
Al         0      0     0           .0023  .0023  .0023  .0014  .0014  .0014
S      .3075  .3075 .3075           .0029  .0029  .0029  .0003  .0003  .0003
O(1)   .2388  .2388 .2388 .70       .0096  .0096  .0096 -.0028 -.0028 -.0028
O(1)'  .3729  .3729 .3729 .30  6.3
O(2)   .3105  .2648 .4228 .70       .0071  .0057  .0031  .0036 -.0004  .0044
O(2)'  .2038  .3736 .2901 .30  3.2
Wat(1) .0465  .1353 .3007           .0048  .0035  .0025  .0002  .0009 -.0005
Wat(2) .0206 -.0190 .1544           .0022  .0040  .0017  .0004  .0004 -.0006
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Alum-(Na)
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Larson A C, Cromer D T
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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 0019047
12.243 12.243 12.243 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)
Rb        .5     .5    .5  .0050  .0050  .0050  .0031  .0031  .0031
Al         0      0     0  .0025  .0025  .0025  .0011  .0011  .0011
S      .3127  .3127 .3127  .0028  .0028  .0028 -.0006 -.0006 -.0006
O(1)   .2471  .2471 .2471  .0117  .0117  .0117  .0056  .0056  .0056
O(2)   .3172  .2639 .4237  .0058  .0126  .0038  .0064 -.0016  .0072
Wat(1) .0451  .1406 .2975  .0039  .0030  .0016  .0001 -.0001  .0001
Wat(2) .0173 -.0148 .1554  .0011  .0040  .0013  .0006  .0015 -.0015
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Tschermigite
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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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Nitrogen
 
Cromer D T, Mills R L, Schiferl D, Schwalbe L A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=8
Acta Crystallographica B37 (1981) 8-11
The structure of N2 at 49 kbar and 299 K
Locality: synthetic
Sample: at T = 299 K and P = 4.9 GPa
Note: model #4
_database_code_amcsd 0009728
6.164 6.164 6.164 90 90 90 Pm3n
atom    x    y    z occ Biso
N1   .042 .042 .042 .25  7.3
N2   .239 .531 .080 .25  5.2
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Antimony
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Schiferl D, Cromer D T, Jamieson J C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=807
Acta Crystallographica B37 (1981) 807-810
Structure determinations on Sb up to 85 x 10^2 MPa
Locality: synthetic
Sample: at P = 6.3 GPa
Note: known as the A7 rhombohedral-type structure
_database_code_amcsd 0009736
4.214 4.214 10.569 90 90 120 R-3m
atom x y      z
Sb   0 0 .23966
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Antimony
Download hom/antimony.pdf
Schiferl D, Cromer D T, Jamieson J C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=807
Acta Crystallographica B37 (1981) 807-810
Structure determinations on Sb up to 85 x 10^2 MPa
Locality: synthetic
Sample: at P = 6.8 GPa
Note: known as the A7 rhombohedral-type structure
_database_code_amcsd 0009737
4.210 4.210 10.530 90 90 120 R-3m
atom x y      z
Sb   0 0 .24009
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Antimony
Download hom/antimony.pdf
Schiferl D, Cromer D T, Jamieson J C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=807
Acta Crystallographica B37 (1981) 807-810
Structure determinations on Sb up to 85 x 10^2 MPa
Locality: synthetic
Sample: at P = 7.15 GPa
Note: known as the A7 rhombohedral-type structure
_database_code_amcsd 0009738
4.198 4.198 10.485 90 90 120 R-3m
atom x y      z
Sb   0 0 .24071
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Antimony
Download hom/antimony.pdf
Schiferl D, Cromer D T, Jamieson J C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=807
Acta Crystallographica B37 (1981) 807-810
Structure determinations on Sb up to 85 x 10^2 MPa
Locality: synthetic
Sample: at P = 7.7 GPa
Note: known as the A7 rhombohedral-type structure
_database_code_amcsd 0009739
4.196 4.196 10.455 90 90 120 R-3m
atom x y      z
Sb   0 0 .24098
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Oxygen
 
Schiferl D, Cromer D T, Schwalbe L A, Mills R L
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=39&spage=153
Acta Crystallographica B39 (1983) 153-157
Structure of 'Orange' 18O2 at 9.6 GPa and 297 K
Locality: Synthetic
_database_code_amcsd 0020615
4.2151 2.9567 6.6897 90 90 90 Fmmm
atom x y     z
O    0 0 .0871
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Nitrogen
 
Schiferl D, Cromer D T, Ryan R R, Larson A C, LeSar R, Mills R L
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=39&spage=1151
Acta Crystallographica C39 (1983) 1151-1153
Structure of N2 at 2.94 GPa and 300 K
Locality: synthetic
Sample: at T = 300 K and P = 2.94 GPa
_database_code_amcsd 0009982
3.595 3.595 5.845 90 90 120 P6_3/mmc
atom     x     y     z occ Biso
N    .2096 .5429 .8053 1/3  6.5
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Cu(HCOO)2*4H2O
 
Okada K, Kay M I, Cromer D T, Almodovar I
 
Journal of Chemical Physics 44 (1966) 1648-1653
Crystal structure by neutron diffraction and the antiferroelectric phase
transition in copper formate tetrahydrate
_database_code_amcsd 0012979
8.15 8.18 6.35 90 101.083 90 P2_1/a
atom   x     y     z occ Biso
Cu     0     0     0     1.02
C   .237  .269  .024     1.04
OF1 .205 -.092 -.080     1.27
OF2 .116  .213  .088     1.34
Ow1 .430  .401  .641     1.94
Ow2 .089  .357  .482     2.59
HF  .207  .692  .071      4.2
H1  .311  .385  .592 .75  3.3
H2  .481  .296  .592 .75  3.6
H3  .473  .462  .518  .5  3.9
H4  .084  .320  .339      3.7
H5  .029  .475  .480  .5  4.7
H6  .195  .431  .585 .25  3.7
H7  .040  .269  .533 .25  0.9
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Total number of retrieved datasets: 14
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