American Mineralogist Crystal Structure Database

7 matching records for this search.

Halite
Download hom/halite.pdf
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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Lopezite
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Weakley T J R, Ylvisaker E R, Yager R J, Stephens J E, Wiegel R D, Mengis M,
Wu P, Photinos P, Abrahams S C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=60&spage=705
Acta Crystallographica B60 (2004) 705-715
Phase transitions in K2Cr3O7 and structural redetermination of phase II
Locality: synthetic
Sample: Crystal 1
_database_code_amcsd 0009931
7.3807 7.4593 13.3910 96.205 98.033 90.914 P-1
atom       x       y       z U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3) U(2,3)
Cr1   .59179  .76891  .60724  .0190  .0207  .0186  .00273 .00384 .00238
Cr2   .79289  .80674  .41375  .0181  .0203  .0188  .00215 .00358 .00476
Cr3   .81711  .42584  .11354  .0192  .0183  .0185 -.00111 .00035 .00206
Cr4   .81344  .15250 -.08323  .0171  .0182  .0197  .00068 .00301 .00111
K1    .10341  .66917  .64038  .0375  .0315  .0237  -.0073  .0020  .0055
K2    .25001  .76710  .34950  .0327  .0273  .0290  -.0025  .0094 .00208
K3    .66252 -.08518  .15847  .0236  .0243  .0261 -.00002 .00360  .0090
K4    .69509  .65240 -.13583  .0373  .0302  .0278   .0102  .0035  .0023
O1     .7201   .6124  .64937  .0328  .0319  .0380   .0093 -.0001  .0100
O2     .5550   .9102  .70198  .0434  .0336  .0294   .0031  .0162 -.0029
O3     .4024   .6849  .54525  .0264  .0461  .0338  -.0043 -.0020  .0044
O4     .7076   .8937  .52700  .0381  .0248  .0294   .0010  .0168  .0027
O5     .9595   .6749  .44295  .0272  .0328  .0274   .0107  .0032  .0068
O6     .8687   .9709  .36065  .0423  .0280  .0324  -.0014  .0109  .0117
O7     .6345   .6952  .33667  .0273  .0438  .0344  -.0053 -.0018 -.0003
O8     .6891   .2927  .16402  .0302  .0290  .0336  -.0070  .0084  .0045
O9     .9757   .5181  .19989  .0301  .0366  .0220  -.0105  .0000 -.0010
O10    .6948   .5751  .06114  .0407  .0317  .0310   .0140  .0024  .0053
O11    .9299   .2957  .02274  .0195  .0269  .0254   .0000  .0004 -.0026
O12    .6919  -.0006 -.04330  .0368  .0245  .0278  -.0078  .0055  .0046
O13    .9600   .0608 -.14886  .0290  .0431  .0396   .0067  .0123 -.0068
O14    .6770   .2738 -.15168  .0269  .0249  .0286   .0022 -.0016  .0065
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Lopezite
Download hom/lopezite.pdf
Weakley T J R, Ylvisaker E R, Yager R J, Stephens J E, Wiegel R D, Mengis M,
Wu P, Photinos P, Abrahams S C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=60&spage=705
Acta Crystallographica B60 (2004) 705-715
Phase transitions in K2Cr3O7 and structural redetermination of phase II
Locality: synthetic
Sample: Crystal 2
_database_code_amcsd 0009932
7.3837 7.4622 13.3949 96.204 98.046 90.943 P-1
atom       x       y       z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cr1   .59177  .76886  .60724  .0186  .0208  .0189  .0025  .0038  .0025
Cr2   .79290  .80680  .41370  .0179  .0206  .0188  .0021  .0039  .0048
Cr3   .81703  .42577  .11362  .0187  .0184  .0188 -.0013  .0003  .0019
Cr4   .81338  .15247 -.08318  .0167  .0183  .0200  .0003  .0030  .0010
K1    .10346  .66920  .64034  .0371  .0311  .0243 -.0073  .0021  .0055
K2    .25016  .76715  .34962  .0322  .0268  .0291 -.0030  .0099  .0020
K3    .66245 -.08530  .15847  .0234  .0244  .0259 -.0003  .0036  .0008
K4    .69492  .65228 -.13585  .0374  .0296  .0278  .0103  .0039  .0022
O1     .7196   .6125   .6490  .0320  .0309  .0400  .0097 -.0003  .0100
O2     .5547   .9100   .7017  .0420  .0346  .0304  .0037  .0152 -.0026
O3     .4024   .6852   .5451  .0274  .0450  .0334 -.0046 -.0022  .0064
O4     .7076   .8928  .52682  .0368  .0248  .0320  .0016  .0165  .0028
O5     .9591   .6753  .44298  .0276  .0316  .0285  .0115  .0034  .0064
O6     .8688   .9716   .3608  .0410  .0273  .0318 -.0026  .0097  .0098
O7     .6344   .6951   .3365  .0287  .0430  .0331 -.0042 -.0020  .0007
O8     .6890   .2929   .1638  .0298  .0291  .0320 -.0064  .0081  .0036
O9     .9756   .5180  .20002  .0300  .0358  .0221 -.0102  .0000 -.0012
O10    .6949   .5755   .0612  .0416  .0291  .0313  .0130  .0024  .0048
O11    .9293   .2959  .02274  .0182  .0270  .0260 -.0010 -.0002 -.0014
O12    .6919  -.0003 -.04335  .0360  .0245  .0276 -.0072  .0047  .0036
O13    .9604   .0612  -.1486  .0291  .0411  .0390  .0070  .0130 -.0064
O14    .6774   .2736 -.15180  .0263  .0250  .0300  .0020 -.0017  .0047
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Ludlamite
Download hom/ludlamite.pdf
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
Download AMC data (View Text File)
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Ludlamite
Download hom/ludlamite.pdf
Abrahams S C
 
Journal of Chemical Physics 44 (1966) 2230-2237
Ferromagnetic and crystal structure of ludlamite, Fe3(PO4)2*4(H2O), at 4.2 K
Sample: T = 4.2 K
_database_code_amcsd 0012982
10.541 4.638 9.285 90 100.728 90 P2_1/a
atom     x     y     z Biso
Fe1      0     0     0  .18
Fe2  .1727 .0729 .3287  .26
P    .4524 .9724 .2372  .30
O1   .0353 .7837 .2003  .64
O2   .4086 .1544 .0989  .39
O3   .3324 .8515 .2919  .33
O4   .0344 .3551 .3596  .70
O5   .1702 .2412 .0992  .39
O6   .3265 .3846 .4539  .38
H1   .1429 .4321 .0639 2.26
H2   .2650 .2035 .0918 1.60
H3   .3304 .5676 .3953 1.42
H4   .4064 .2780 .4443 1.33
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View JMOL 3-D Structure (permalink)
 
Gallite
Download hom/gallite.pdf
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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View JMOL 3-D Structure (permalink)
 
Roquesite
Download hom/roquesite.pdf
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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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 7
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