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