American Mineralogist Crystal Structure Database

2 matching records for this search.

Bechererite
Download hom/bechererite.pdf
Giester G, Rieck B
Download am/vol81/AM81_244.pdf
American Mineralogist 81 (1996) 244-248
Bechererite, (Zn,Cu)6Zn2(OH)13[(S,Si)(O,OH)4]2, a novel mineral species from the
Tonopah-Belmont mine, Arizonia
Note: U(1,2) changed for Si, S, O1, OH1 to match symmetry constraints.
_database_code_amcsd 0001776
8.319 8.319 7.377 90 90 120 P-3
atom     x     y      z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn1  .4199 .2853 -.0005 .823        .019   .014   .027   .009  -.002      0
Cu1  .4199 .2853 -.0005 .167        .019   .014   .027   .009  -.002      0
Zn2      0     0  .2447             .020   .020   .019   .010      0      0
Si     1/3   2/3  .4039   .5        .035   .035   .033  .0175      0      0
S      1/3   2/3  .4039   .5        .035   .035   .033  .0175      0      0
H1     .35   .39    .48       .48
H2     .23   .32    .26       .26
H3     .45   .10    .24       .24
O1     1/3   2/3   .186             .033   .033   .042  .0165      0      0
O2    .328  .489   .478             .065   .029   .029   .034  -.003  -.001
OH1      0     0     .5             .149   .149   .008  .0745      0      0
Oh2   .189  .244   .164             .025   .030   .018   .012  -.004  -.007
Oh3   .478  .104   .124             .021   .015   .022   .005   .005   .001
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View JMOL 3-D Structure (permalink)
 
Bechererite
Download hom/bechererite.pdf
Hoffmann C, Armbruster T, Giester G
Download am/vol82/AM82_1014.pdf
American Mineralogist 82 (1997) 1014-1018
The acentric structure (P3) of bechererite, Zn7Cu(OH)13[SiO(OH)3SO4]
Note U(1,2) for Zn2, Zn21, and O1 changed to match symmetry constraints.
_database_code_amcsd 0001950
8.319 8.319 7.377 90 90 120 P3
atom     x     y     z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn1  .1326 .4136 .9997       .0113  .0125  .0293  .0076 -.0007 -.0014
Zn11 .8628 .5734 .0007       .0096  .0117  .0293  .0054 -.0017 -.0014
Zn2      0     0 .2469       .0181  .0181   .020 .00905      0      0
Zn21     0     0 .7571       .0133  .0133   .020 .00665      0      0
S      1/3   2/3 .5902        .016   .016   .018   .008      0      0
Si     2/3   1/3 .3926        .012   .012   .017   .006      0      0
H4    .877  .248  .212 2.37
H41   .050  .748  .729 2.37
H5    .347  .500  .245 2.37
H51   .630  .587  .764 2.37
O1     1/3   2/3  .790        .027   .027   .013  .0135      0      0
O11    2/3   1/3  .163        .020   .020   .028   .010      0      0
O2   .1710 .6756 .5230        .028   .039   .020   .024  -.005  -.004
O21  .8536  .334  .478        .035   .065   .035   .026  -.002  -.012
O4   .9435 .1867  .168        .013   .026   .023   .008  -.003  -.009
O41  .0523 .8045  .839        .017   .015   .026   .011   .004   .006
O5   .3752 .4826  .126        .012   .018   .021   .008   .002  -.004
O51  .6288 .5284  .873        .014   .015   .019   .010   .000   .003
O3    .051  .060  .501  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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