American Mineralogist Crystal Structure Database

3 matching records for this search.

Phenakite
Download hom/phenakite.pdf
Downs J W, Gibbs G V
Download am/vol72/AM72_769.pdf
American Mineralogist 72 (1987) 769-777
An exploratory examination of the electron density and electrostatic potential
of phenakite
_database_code_amcsd 0001110
12.472 12.472 8.251 90 90 120 R-3
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   .19562 .98402 .74990  .0035  .0030 .00300 .00141 .00005 .00014
Be1   .1943  .9841  .4156  .0052  .0055  .0048  .0026 -.0005  .0003
Be2   .1941  .9822  .0846  .0045  .0056  .0053  .0023 -.0001 -.0000
O1   .20975 .12125  .7503  .0075  .0042  .0036  .0037  .0000 -.0003
O2   .33382 .00040 .74991  .0027  .0044  .0059  .0017 -.0002 -.0003
O3   .12223 .91217 .91497  .0043  .0047  .0035  .0014  .0003  .0001
O4   .12228 .91342 .58495  .0040  .0047  .0035  .0010 -.0002 -.0003
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View JMOL 3-D Structure (permalink)
 
Bertrandite
Download hom/bertrandite.pdf
Downs J W, Ross F K
Download am/vol72/AM72_979.pdf
American Mineralogist 72 (1987) 979-983
Neutron-diffraction study of bertrandite
Note: O2y has been corrected
_database_code_amcsd 0001126
8.7135 15.268 4.5683 90 90 90 Cmc2_1
atom     x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   .3251  .1141 .6540  .0103  .0030  .0090 -.0008 -.0004  .0000
Be1  .1726 .05249 .1562  .0104  .0054  .0107  .0008 -.0007 -.0006
Be2  .3264 .22023 .1509  .0126  .0059  .0111  .0003 -.0005  .0013
H1       0  .2006 .4203  .0210  .0289  .0351      0      0 -.0176
H2      .5  .3675 .4530  .0295  .0250  .0407      0      0 -.0153
O1   .2899  .1243     0  .0136  .0042  .0096 -.0015  .0018 -.0005
O2   .2095  .0430 .5065  .0126  .0053  .0101 -.0020 -.0012  .0003
O3   .2938  .2091 .5012  .0153  .0047  .0099  .0015  -.006  .0005
O4      .5  .0847 .5916  .0077  .0092  .0172      0      0 -.0027
O5      .5  .2553 .0877  .0105  .0101  .0158      0      0  .0028
O6       0  .0876 .0978  .0122  .0104  .0137      0      0  .0011
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View JMOL 3-D Structure (permalink)
 
Andradite
Download hom/andradite.pdf
Kingma K J, Downs J W
Download am/vol74/AM74_1307.pdf
American Mineralogist 74 (1989) 1307-1316
Crystal-structure analysis of a birefringent andradite
_database_code_amcsd 0001281
12.048 12.048 12.048 90 90 90 I-1
atom      x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1   .1251 .0001  .2498          0.0006 0.0010 0.0009  .0001 -.0002  .0001
Ca2   .2496 .1252  .0001          0.0010 0.0007 0.0010  .0000  .0000  .0000
Ca3  -.0001 .2498  .1252          0.0008 0.0012 0.0007  .0001  .0002 -.0003
Ca4   .6250 .0001  .2501          0.0005 0.0010 0.0007 -.0002  .0003  .0000
Ca5   .2499 .6250 -.0001          0.0008 0.0005 0.0008  .0002 -.0001  .0000
Ca6   .0000 .2500  .6251          0.0009 0.0008 0.0004  .0000  .0000  .0002
Fe1       0     0      0 .88      0.0007 0.0008 0.0006 -.0001  .0000 -.0001
Fe2       0    .5     .5 .99      0.0004 0.0005 0.0009  .0003 -.0002 -.0001
Fe3      .5     0     .5 .91      0.0008 0.0006 0.0004 -.0001 -.0001  .0001
Fe4      .5    .5      0 .98      0.0004 0.0006 0.0003  .0001  .0002  .0001
Fe5     .25   .25    .25 .89      0.0007 0.0007 0.0008 -.0001 -.0002  .0000
Fe6     .25   .75    .75 .92      0.0006 0.0009 0.0003 -.0003  .0001  .0003
Fe7     .75   .25    .75 .98      0.0005 0.0006 0.0007  .0003  .0000 -.0001
Fe8     .75   .75    .25 .99      0.0008 0.0007 0.0005  .0001  .0001 -.0001
Si1   .3751 .0000  .2501          0.0004 0.0007 0.0007  .0000  .0001 -.0002
Si2   .2497 .3751 -.0001          0.0005 0.0007 0.0008  .0002  .0000 -.0003
Si3  -.0001 .2498  .3751          0.0008 0.0008 0.0005  .0001 -.0002  .0002
Si4   .8750 .0005  .2496          0.0009 0.0008 0.0008  .0000 -.0003  .0000
Si5   .2496 .8753  .0000          0.0010 0.0008 0.0005 -.0003 -.0002  .0003
Si6  -.0001 .2498  .8755          0.0005 0.0007 0.0008  .0001  .0001 -.0002
O1    .0391 .0490  .6556     0.41
O2    .5391 .4523  .3451     0.51
O3    .9604 .5493  .8446     0.38
O4    .4612 .9519  .1550     0.46
O5    .6551 .0383  .0495     0.41
O6    .1553 .4612  .9516     0.47
O7    .3450 .5393  .4516     0.55
O8    .8442 .9607  .5491     0.39
O9    .0490 .6549  .0396     0.45
O10   .5486 .8448  .9600     0.43
O11   .9507 .1555  .4607     0.50
O12   .4519 .3449  .5396     0.51
O13   .2891 .9057  .2989     0.48
O14   .7894 .5950  .7021     0.51
O15   .7101 .4058  .2010     0.53
O16   .2109 .0948  .7983     0.40
O17   .2989 .2887  .9055     0.48
O18   .7990 .2107  .0943     0.39
O19   .7013 .7900  .5946     0.53
O20   .2012 .7107  .4059     0.52
O21   .9052 .2995  .2885     0.52
O22   .4049 .2015  .7114     0.52
O23   .0943 .7991  .2107     0.47
O24   .5947 .7018  .7894     0.50
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 3
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