American Mineralogist Crystal Structure Database

2 matching records for this search.

Sanderite
 
Ma H, Bish D L, Wang H W, Chipera S J
Download am/vol94/AM94_622.pdf
American Mineralogist 94 (2009) 622-625
Determination of the crystal structure of sanderite, MgSO4*2H2O,
by X-ray powder diffraction and the charge flipping method
Locality: synthetic
Note: x-coordinate of O4 changed by the author
_database_code_amcsd 0004915
8.8932 8.4881 12.4401 90 90 90 P2_12_12_1
atom      x     y     z Biso
Mg1   .7870 .4648 .2552   .8
Mg2   .2976 .5404 .4961   .8
S1    .1435 .5737 .2508   .4
S2    .6641 .5816 .4898   .4
O1    .1492 .7382 .2126  1.2
O2    .2656 .5499 .3322  1.2
O3    .1676 .4614 .1597  1.2
O4   -.0012 .5415 .3076  1.2
O5    .7345 .4598 .4171  1.2
O6    .7578 .7231 .4804  1.2
O7    .6596 .5135 .5978  1.2
O8    .5089 .6171 .4561  1.2
Wat1  .5628 .4006 .2188  1.2
Wat2  .7150 .6989 .2377  1.2
Wat3  .3569 .3027 .4753  1.2
Wat4  .0691 .4779 .5115  1.2
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View JMOL 3-D Structure (permalink)
 
MgSO4*2.5H2O
 
Ma H, Bish D L, Wang H W, Chipera S J
Download am/vol94/AM94_1071.pdf
American Mineralogist 94 (2009) 1071-1074
Structure determination of the 2.5 hydrate MgSO4 phase by simulated annealing
Locality: synthetic
_database_code_amcsd 0004970
18.8636 12.3391 8.9957 90 94.568 90 C2/c
atom     x     y     z Biso
Mg1  .3663 .6193 .4811   .8
Mg2  .3977 .1199 .4053   .8
S1   .3361 .3743 .3426   .4
S2   .5733 .1307 .4527   .4
O1   .3590 .4565 .4505  1.2
O2   .3332 .4139 .1879  1.2
O3   .2654 .3307 .3691  1.2
O4   .3839 .2801 .3520  1.2
O5   .6258 .2157 .5059  1.2
O6   .5012 .1762 .4458  1.2
O7   .5814 .0429 .5619  1.2
O8   .5897 .0789 .3144  1.2
Wat1 .4736 .6027 .5573  1.5
Wat2 .3919 .6347 .2593  1.5
Wat3 .2592 .6438 .4233  1.5
Wat4 .2882 .0798 .3748  1.5
Wat5 .3843 .1497 .6302  1.5
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 2
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