American Mineralogist Crystal Structure Database

1 matching records for this search.

Alumohydrocalcite
Download hom/alumohydrocalcite.pdf
Stachowicz M, Parafiniuk J, Wilson C, Coles S, Wozniak K
 
American Mineralogist 100 (2015) 110-119
Applications of Hirshfeld surfaces to mineralogy: An example of
alumohydrocalcite, and the classification of the dundasite group minerals
Locality: Nowa Ruda, Poland
_database_code_amcsd 0020899
5.71 6.54 14.64 81.8 83.9 86.5 P-1
atom      x     y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1   .3112 .1032 .60522 .0157  .0154  .0152  .0158  .0011 -.0021 -.0001
Al1   .4484 .1974  .2018 .0091  .0063  .0098  .0109  .0000 -.0009 -.0012
Al2  -.0470 .2003  .2001 .0084  .0064  .0084  .0101 -.0002 -.0004 -.0002
O1    .1314 .2020  .4647 .0183   .015   .021   .017  -.003   .001   .001
O2    .3709 .1501  .3359 .0098   .007   .011   .012   .003  -.003  -.001
O3   -.0259 .1586  .3344 .0121   .010   .011   .015  -.002  -.005   .001
O4    .9323 .2311  .0716 .0136   .012   .018   .011   .002  -.003  -.002
O5    .5298 .2275  .0722 .0130   .007   .018   .013  -.001  -.001   .001
O6    .7587 .2628 -.0612 .0167   .018   .014   .018   .001   .000  -.004
O7    .1906 .3932  .1936 .0084   .005   .006   .013   .001  -.001   .003
O8    .2163 .0056  .1913 .0089   .008   .009   .010   .000  -.001  -.002
H8      .26  .914   .160  .013
O9    .2913 .9974  .7759 .0101   .007   .004   .018  -.001   .000  -.001
O10   .6854 .3837  .2174 .0103   .009   .010   .011   .001  -.002   .000
O11   .3559 .8028  .5075 .0162   .012   .017   .018  -.002  -.001   .001
H11A   .203  .801     .5  .024
H11B    .35  .697   .553  .024
H9      .26  .092   .811  .024
O12   .4491 .4329  .6306 .0196   .022   .016   .020   .001   .007  -.006
H12A   .456  .498   .677  .029
H12B   .607   .43   .615  .029
O13  -.0638 .2982  .6712 .0210   .018   .019   .025  -.007  -.002   .002
H13A   -.03  .422   .691  .031
H13B  -.197   .24   .709  .031
O14   .7279 .7320  .0965 .0154   .011   .019   .016  -.003   .001  -.001
H14A   .684   .73   .039  .023
H14B   .884  .748   .071  .023
C1    .1611 .1695  .3794  .009   .008   .008   .011  -.003   .000   .000
C2    .7404 .2435  .0271  .010   .007   .012   .011  -.002  -.002  -.001
H7      .22  .492   .143  .015
H10     .71  .504   .182  .015
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