American Mineralogist Crystal Structure Database

2 matching records for this search.

Hohmannite
Download hom/hohmannite.pdf
Scordari F
Download mm/vol42/MM42_144.pdf
Mineralogical Magazine 42 (1978) 144-146
The crystal structure of hohmannite, Fe2(H2O)4[(SO4)2O]*4H2O
and its relationship to amaranite, Fe2(H2O)4[(SO4)2O]*3H2O
Locality: synthetic
_database_code_amcsd 0014470
9.148 10.922 7.183 90.29 90.79 107.36 P-1
atom       x     y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1    .4022 .4571 .3384   .9  .0048  .0022  .0028  .0003  .0005 -.0007
Fe2    .6693 .7607 .3044  1.0  .0055  .0023  .0029  .0000  .0009 -.0004
S1     .1399 .1742 .3089  1.0  .0056  .0027  .0040  .0001  .0004 -.0009
S2     .5915 .3543 .0194   .9  .0052  .0025  .0030  .0009  .0009 -.0005
O1     .1645 .1685 .5126  1.8  .0073  .0055  .0037 -.0009 -.0001  .0000
O2    -.0193 .1574 .2700  1.5  .0063  .0052  .0109  .0004 -.0001 -.0014
O3     .2334 .3017 .2431  1.5  .0080  .0036  .0042 -.0001  .0011 -.0002
O4     .1929 .0750 .2173  1.8  .0130  .0033  .0084  .0024  .0029 -.0017
O5     .3531 .5279 .0900  1.6  .0079  .0042  .0055 -.0008 -.0008  .0009
O6     .5523 .7270 .0634  1.6  .0085  .0037  .0044 -.0008  .0000 -.0002
O7     .7045 .2876 .0300  1.9  .0116  .0067  .0065  .0056  .0011 -.0007
O8     .5600 .3901 .2093  1.5  .0077  .0055  .0026  .0027  .0011 -.0016
O9     .5568 .6123 .4259   .9  .0052  .0023  .0028  .0000  .0004 -.0006
Wat10  .7442 .2428 .4473  2.5  .0138  .0074  .0230  .0032  .0064 -.0008
Wat11  .7797 .9303 .1632  2.0  .0116  .0042  .0033 -.0011  .0013  .0001
Wat12  .5379 .8648 .4061  1.6  .0104  .0042  .0101  .0032  .0035  .0001
Wat13  .4877 .0406 .1892  2.5  .0153  .0080  .0144  .0061  .0034  .0025
Wat14  .2234 .5126 .4426  1.4  .0057  .0058  .0121  .0024  .0014 -.0024
Wat15  .1128 .8051 .2167  1.9  .0097  .0064  .0193  .0026  .0036 -.0021
Wat16  .8182 .6790 .1751  1.7  .0085  .0059  .0099  .0023  .0016 -.0028
Wat17  .9839 .4732 .2052  3.3  .0123  .0135  .0321  .0030 -.0044  -.001
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View JMOL 3-D Structure (permalink)
 
Hohmannite
Download hom/hohmannite.pdf
Ventruti G, Ventura G D, Orlando R, Scordari F
 
Mineralogical Magazine 79 (2015) 11-24
Structure refinement, hydrogen-bond system and vibrational spectroscopy of
hohmannite, Fe3+2[O(SO4)2]*8H2O
Locality: Sierra Gorda, Chile
_database_code_amcsd 0021030
9.1428 10.9346 7.2168 90.547 90.612 107.375 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)
Fe1  .40222 .45707 .33834 .0132 .01412 .01191 .01111  .00003 -.00076 -.00013
Fe2  .66913 .76067 .30451 .0146 .01654 .01175 .01194 -.00124  .00023  .00038
S3   .14032 .17441 .30892 .0157 .01514 .01352 .01436 -.00182 -.00134 -.00162
S4   .59142 .35448 .01969 .0134 .01497 .01293 .01162  .00330 -.00028  .00035
O5   .16357 .16955 .51212 .0261  .0250  .0285  .0144  -.0075  -.0030   .0003
O6   .97969 .15706  .2686 .0284  .0172  .0269  .0357  -.0014  -.0054  -.0006
O7   .23354 .30203 .24307 .0221  .0236  .0155  .0195  -.0056  -.0018   .0007
O8   .19269 .07563  .2166 .0279  .0381  .0197  .0254   .0077   .0054  -.0027
O9   .35349 .52742 .08989 .0243  .0256  .0202  .0201  -.0039  -.0051   .0081
O10  .55299 .72765 .06396 .0235  .0250  .0212  .0157  -.0060  -.0053   .0016
O11  .70509 .28674  .0294 .0306  .0348  .0381  .0283   .0255   .0004  -.0017
O12  .56049 .38986 .21013 .0197  .0214  .0254  .0131   .0081  -.0012  -.0042
O13  .55748 .61234 .42567 .0144  .0162  .0117  .0117  -.0015  -.0008   .0010
O14   .7418  .2431  .4471 .0499  .0485  .0387  .0640   .0145   .0193   .0003
O15  .77807 .92986 .16374 .0294  .0370  .0202  .0170  -.0129  -.0009   .0022
O16  .53901 .86434  .4068 .0287  .0361  .0235  .0295   .0129   .0110   .0052
O17   .4882  .0398  .1897 .0439  .0538  .0425  .0448   .0278   .0121   .0145
O18  .22425 .51219  .4441 .0281  .0217  .0304  .0330   .0091  -.0009  -.0086
O19   .1124 .80474  .2176 .0386  .0276  .0276  .0592   .0061   .0077  -.0045
O20  .81760 .67875  .1759 .0280  .0208  .0324  .0283   .0045   .0001  -.0102
O21   .9830  .4760  .2061 .0669  .0421  .0652  .0878   .0081  -.0164   .0013
H22    .795   .229   .538   .06
H23    .788   .222   .357   .06
H24    .791   .923   .052   .04
H25    .842   .986   .202   .04
H26    .519   .917   .337   .03
H27    .460   .838   .459   .03
H28    .418   .067   .208   .05
H29    .516   .054   .099   .05
H30    .152   .503   .372   .03
H31    .239   .579   .491   .03
H32    .166   .782   .144   .05
H33    .124   .876   .213   .05
H34    .904   .708   .188   .03
H35    .797   .657   .076   .03
H36    .960   .429   .108   .08
H37    .904   .494   .242   .08
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 2
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