American Mineralogist Crystal Structure Database

4 matching records for this search.

Halite
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Abrahams S, Bernstein J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=18&spage=926
Acta Crystallographica 18 (1965) 926-932
Accuracy of an automatic diffractometer. Measurement of the sodium
chloride structure factors
_cod_database_code 1000041
_database_code_amcsd 0009295
5.62 5.62 5.62 90 90 90 Fm3m
atom  x  y  z
Na    0  0  0
Cl   .5 .5 .5
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Ludlamite
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Abrahams S C, Bernstein J L
 
Journal of Chemical Physics 44 (1966) 2223-2229
Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K
Sample: T = 298 K
_database_code_amcsd 0012981
10.541 4.646 9.324 90 100.430 90 P2_1/a
atom      x      y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3)  B(2,3)
Fe1       0      0      0      .00164 .00875 .00193      0 .00037       0
Fe2  .17324 .06801 .32881      .00146 .00959 .00225 .00032 .00040  .00015
P    .45353 .96908 .23790      .00118 .00713 .00181 .00013 .00036 -.00004
O1    .0345  .7847  .1976       .0021  .0102  .0026 -.0008  .0005   .0007
O2    .4087  .1565  .1007       .0017  .0102  .0025 -.0002  .0005   .0009
O3    .3326  .8543  .2907       .0017  .0090  .0030 -.0003  .0009   .0006
O4    .0357  .3518  .3588       .0019  .0114  .0024  .0010  .0003   .0008
O5    .1708  .2422  .1019       .0016  .0119  .0034  .0003  .0006   .0013
O6    .3282  .3873  .4563       .0022  .0121  .0030  .0002  .0006  -.0004
H1     .149   .414   .059  2.5
H2     .244   .161   .094  2.5
H3     .341   .567   .398  2.5
H4     .377   .287   .453  2.5
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Gallite
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Abrahams S C, Bernstein J L
 
Journal of Chemical Physics 59 (1973) 5415-5420
Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure:
Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites
Locality: Synthetic sample
_database_code_amcsd 0013004
5.34741 5.34741 10.47429 90 90 90 I-42d
atom      x   y    z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Cu        0   0    0 1.42 .01179 .01179 .00306      0      0      0
Ga        0   0   .5  .76 .00691 .00691 .00182      0      0      0
S    .25385 .25 .125  .83 .00097 .01680 .00178      0      0 .00035
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Roquesite
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Abrahams S C, Bernstein J L
 
Journal of Chemical Physics 59 (1973) 5415-5420
Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure:
Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites
Note: Synthetic sample
_database_code_amcsd 0013005
5.52279 5.52279 11.13295 90 90 90 I-42d
atom      x   y    z   Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Cu        0   0    0   1.60 .01315 .01315 .00317      0      0      0
In        0   0   .5   1.02 .00851 .00851 .00198      0      0      0
S    .22946 .25 .125   1.02 .00918 .00694 .00210      0      0 -.0019
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Total number of retrieved datasets: 4
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