American Mineralogist Crystal Structure Database

3 matching records for this search.

Ferricopiapite
Download hom/ferricopiapite.pdf
Fanfani L, Nunzi A, Zanazzi P F, Zanzari A R
Download am/vol58/AM58_314.pdf
American Mineralogist 58 (1973) 314-322
The copiapite problem: The crystal structure of a ferrian copiapite
_database_code_amcsd 0000315
7.390 18.213 7.290 93.67 102.05 99.27 P-1
atom      x     y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1       0     0     0 .69  .0158  .0032  .0166  .0012  .0038  .0006
Fe2   .7848 .3135 .5524      .0090  .0025  .0102  .0007  .0008  .0005
Fe3   .5990 .6718 .8058      .0091  .0026  .0097  .0009  .0011  .0004
S1    .8325 .7398 .2195      .0072  .0024  .0068  .0009  .0009  .0006
S2    .8170 .4175 .2188      .0076  .0020  .0086  .0006  .0021  .0009
S3    .6402 .1927 .1953      .0090  .0019  .0079  .0011  .0007  .0003
O1    .7367 .6750 .0714      .0141  .0021  .0099  .0006 -.0019  .0004
O2    .6930 .7698 .2963      .0095  .0035  .0155  .0013  .0044  .0004
O3    .0483 .2921 .6322      .0079  .0037  .0142  .0015 -.0006  .0014
O4    .0527 .2022 .8547      .0149  .0029  .0154  .0003  .0014  .0012
O5    .6201 .3910 .1085      .0095  .0033  .0052  .0000  .0021  .0001
O6    .8296 .4886 .3208      .0102  .0018  .0150  .0015  .0013  .0016
O7    .8774 .3626 .3474      .0085  .0026  .0084  .0014  .0011  .0014
O8    .9350 .4228 .0842      .0083  .0033  .0095  .0013  .0030  .0009
O9    .5655 .1159 .1687      .0261  .0027  .0094  .0023 -.0001 -.0002
O10   .5099 .7637 .8635      .0086  .0029  .0100  .0012 -.0001  .0001
O11   .7921 .2131 .0980      .0094  .0040  .0093  .0009  .0039  .0011
O12   .7185 .2128 .4053      .0119  .0020  .0109  .0017  .0009  .0011
OH13  .4626 .6604 .5454      .0083  .0030  .0118  .0017  .0003  .0016
Wat14 .6859 .2699 .7673      .0112  .0028  .0091 -.0003  .0016  .0005
Wat15 .8686 .4142 .7138      .0139  .0031  .0150  .0022  .0030  .0012
Wat16 .2076 .9474 .0665      .0373  .0066  .0389  .0023 -.0009 -.0026
Wat17 .6933 .5740 .7598      .0114  .0025  .0136  .0018  .0010  .0009
Wat18 .0158 .9866 .7338      .0500  .0071  .0369  .0009  .0116  .0003
Wat19 .8301 .7282 .7309      .0127  .0027  .0115  .0003  .0045 -.0006
Wat20 .1713 .0926 .0473      .0302  .0053  .0507  .0012 -.0022  .0015
Wat21 .7660 .9196 .4381      .0315  .0049  .0321  .0013  .0051 -.0016
Wat22 .5280 .5608 .2767      .0139  .0028  .0144  .0022  .0072  .0000
Wat23 .6356 .0743 .5949      .0524  .0061  .0430  .0040  .0086  .0043
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View JMOL 3-D Structure (permalink)
 
Ferricopiapite
Download hom/ferricopiapite.pdf
Majzlan J, Kiefer B
Download cm/vol44/CM44_1227.pdf
The Canadian Mineralogist 44 (2006) 1227-1237
An X-ray and neutron-diffraction study of synthetic ferricopiapite,
Fe14/3(SO4)6(OD,OH)2(D2O,H2O)20, and ab-initio calculations on the structure of
magnesiocopiapite MgFe4(SO4)6(OH)2(H2O)20
Locality: synthetic
_database_code_amcsd 0006121
7.3926 18.3806 7.3361 93.933 102.212 98.900 P-1
atom     x      y     z  occ Uiso
FeA      0      0     0 .633 .015
Fe1  .7871  .3154 .5507      .014
Fe2  .5950  .6695 .8052      .015
S1   .8291  .7351 .2189      .030
S2   .8197  .4189 .2232      .018
S3   .6405  .1948 .1988      .031
O1    .736  .6698  .081      .029
O2    .691  .7671  .305      .007
O3    .047  .2939  .625      .043
O4    .056  .2062  .852      .016
O5    .628  .3921  .110      .008
O6    .846  .4923  .335      .027
O7    .880  .3614  .336      .008
O8    .936  .4215  .084      .025
O9    .560  .1156  .174      .014
O10   .510  .7602  .866      .004
O11   .788  .2130  .093      .024
O12   .726  .2190  .400      .031
Oh13  .459  .6623  .539      .014
Ow14  .695  .2725  .757      .037
Ow15  .859  .4113  .726      .012
Ow16  .232  .9478  .085      .134
Ow17  .692  .5723  .760      .020
Ow18  .050  .9839  .735      .154
Ow19  .830  .7298  .742      .033
Ow20  .178  .0917  .049      .106
Ow21  .770  .9100  .446      .076
Ow22  .534  .5597  .286      .024
Ow23  .643  .0740  .565      .110
D1    .495  .6263  .458      .001
D2    .746  .2537  .873      .015
D3    .557  .2612  .743      .009
D4    .900  .4147  .864      .061
D5    .953  .4470  .683      .018
D6    .293  .9357  .216      .124
D7    .302  .9442 -.018      .159
D8    .828  .5710  .809      .012
D9    .622  .5218  .750      .017
D10   .113  .0252  .681      .225
D11  -.074  .9576  .646      .099
D12   .838  .7200  .611      .054
D13   .952  .7492  .817      .035
D14   .314  .0983  .107      .164
D15   .152  .1366 -.011      .083
D16   .675  .9383  .401      .109
D17   .750  .8609  .377      .064
D18   .659  .5453  .309      .087
D19   .506  .5828  .168      .036
D20   .506  .0727  .542      .204
D21   .714  .1228  .551      .145
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ferricopiapite
Download hom/ferricopiapite.pdf
Majzlan J, Navrotsky A, McCleskey R B, Alpers C N
 
European Journal of Mineralogy 18 (2006) 175-186
Thermodynamic properties and crystal structure refinement of
ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5
Locality: synthetic
_database_code_amcsd 0007143
7.3867 18.363 7.3275 93.940 102.201 98.916 P-1
atom     x      y     z  occ  Uiso
Fe1      0      0     0 .619 .0299
Fe2  .7852 .31526 .5522      .0299
Fe3  .5975 .67010 .8063      .0299
S1   .8347  .7377 .2221      .0347
S2   .8202  .4161 .2173      .0347
S3   .6417  .1943 .1948      .0347
O1    .741  .6755  .076      .0458
O2    .685  .7644  .302      .0458
O3    .053  .2961  .626      .0458
O4    .055  .2053  .856      .0458
O5    .621  .3915  .114      .0458
O6    .836  .4896  .323      .0458
O7    .883  .3609  .342      .0458
O8    .937  .4245  .081      .0458
O9    .560  .1156  .167      .0458
O10   .510  .7613  .869      .0458
O11   .791  .2163  .091      .0458
O12   .723  .2169  .402      .0458
O13   .468  .6594  .543      .0458
O14   .692  .2725  .764      .0458
O15   .866  .4144  .722      .0458
O16   .225  .9516  .080      .0458
O17   .696  .5723  .758      .0458
O18   .041  .9885  .737      .0458
O19   .834  .7266  .731      .0458
O20   .173  .0938  .061      .0458
O21   .768  .9160  .444      .0458
O22   .536  .5621  .284      .0458
O23   .642  .0732  .593      .0458
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: 3
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