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American Mineralogist Crystal Structure Database

1 matching records for this search.

Bohuslavite
  
Mauro D, Biagioni C
  
Minerals 13 (2023) 286
New crystal-structure data on bohuslavite, Fe3+4(PO4)3(SO4)(OH)(H2O)10*nH2O
Locality: Buca della Vena mine, Italy
_database_code_amcsd 0021210
13.3722 13.3488 21.585 92.345 90.153 120.34 P1
atom      x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe11 -.8693  -.8828  .3645     .0368  .0067  .0068   .096  .0029  .0030  .0065
Fe21 -.6489  -.6794  .1860     .0369  .0081  .0064   .095  .0022  .0052  .0096
Fe31  .1193  -.1375  .1904     .0376  .0060  .0080  .0993  .0034  .0035  .0081
Fe41 -.3145  -.2271  .3283     .0376  .0060  .0080  .0993  .0034  .0035  .0081
Fe51 -.1114  -.9145  .1867     .0379  .0035  .0120   .091 -.0019  .0020  .0108
Fe61 -.5418  -.9986  .3302     .0374  .0127  .0082   .094  .0071  .0020  .0029
Fe71 -.7673  -.4598  .3278     .0376  .0060  .0080  .0993  .0034  .0035  .0081
Fe81 -.5514  -.2373  .1518     .0368  .0133  .0094   .087  .0046  .0028  .0072
P11  -.8773  -.7151  .2559     .0361  .0030  .0064  .0975  .0011  .0036  .0073
P21  -.3597  -.0454  .2556     .0361  .0030  .0064  .0975  .0011  .0036  .0073
P31  -.6951  -.8984  .2646     .0361  .0030  .0064  .0975  .0011  .0036  .0073
P41  -.7305  -.2362  .2574     .0361  .0030  .0064  .0975  .0011  .0036  .0073
P51  -.0568  -.0834  .2655     .0361  .0030  .0064  .0975  .0011  .0036  .0073
P61  -.5422  -.4134  .2496     .0361  .0030  .0064  .0975  .0011  .0036  .0073
S11  -.4725  -.0266  .0548      .062   .042   .043   .100   .019   .004   .012
S21  -.6427  -.7314  .4599      .063   .041   .031   .114   .014  -.007   .004
Fe12 -.8075  -.8887  .8659     .0780   .114   .068   .061   .053   .008   .008
Fe22 -.5919  -.6669  .6894     .0803   .118   .061   .058   .042   .012   .008
Fe32 -.8213  -.1291  .6868     .0813   .117   .065   .061   .046   .002   .003
Fe42 -.2530  -.2148  .8312     .0778   .109   .071   .062   .053   .007   .005
Fe52 -.0480  -.9008  .6890     .0773   .102   .064   .059   .037   .004   .007
Fe62 -.4915  -.2420  .6528     .0765   .104   .060   .058   .036   .004   .005
Fe72 -.7099  -.4494  .8317     .0771   .097   .065   .068   .039   .008   .007
Fe82 -.4814  -.9917  .8274     .0827   .127   .075   .055   .058   .002   .000
P12  -.6710  -.2318  .7526      .078   .120   .061   .060   .051   .006   .009
P22  -.3012  -.0421  .7511      .081   .125   .064   .058   .050   .000   .003
P32  -.9996  -.0799  .7624      .078   .107   .064   .062   .042   .000   .004
P42  -.4838  -.4105  .7617      .081   .125   .067   .065   .058   .011   .010
P52  -.6313  -.8935  .7610      .073   .097   .053   .066   .035   .007   .005
P62  -.8201  -.7131  .7679      .081   .121   .057   .059   .041   .003   .010
S12  -.7174  -.3929  .5550      .070   .058   .049   .101   .026  -.003   .000
S22  -.8875  -.1026  .9646      .072   .069   .062   .090   .037   .007   .016
O1    -.735   -.545  .3969      .056
O2   -.7558  -.9122  .3254      .039
O3   -.0090  -.0174  .3272      .045
O4    -.990   -.865  .4184      .056
O5   -.8621  -.7650  .3147      .046
O6    -.739   -.750  .4180      .064
O7    -.874   -.995  .4339      .064
O8   -.8123  -.7262  .1989      .040
O9   -.6318  -.7708  .2494      .039
O10  -.5779  -.5418  .2429      .040
O11   -.719   -.814  .1209      .064
O12   -.493   -.641  .1498      .066
O13   -.660   -.589  .1120      .073
O14   .0008  -.1536  .2460      .047
O15  -.8184  -.1979  .2510      .042
O16  -.1847  -.1710  .2727      .035
O17  -.7824  -.9698  .2114      .047
O18    .004   -.305  .1558      .076
O19  -.3680  -.1193  .3102      .045
O20   -.206   -.113  .3993      .071
O21   -.438   -.279  .3931      .051
O22    .229   -.130  .1240      .060
O23   -.958  -2.087  .1237      .055
O24  -.4150  -.3503  .2662      .035
O25   -.265   -.343  .3595      .064
O26  -.0070  -.7779  .2362      .041
O27  -.2333  -.9583  .2448      .038
O28   -.215   -.048  .1264      .059
O29   -.990   -.875  .1185      .066
O30  -.6461  -.1612  .3111      .043
O31  -.4208  -.9780  .2748      .027
O32  -.8370  -.5875  .2690      .036
O33  -.6087  -.3933  .3005      .048
O34   -.926   -.503  .3640      .074
O35   -.696   -.327  .3959      .074
O36  -.6658   -.223  .1976      .047
O37  -.4177  -.1224  .1979      .044
O38   -.682   -.357  .0910      .059
O39  -.5474  -.1132  .0983      .052
O40  -.0399  -.0025  .2146      .042
O41   -.166   -.818  .1377      .058
O42  -.6027  -.9330  .2756      .040
O43   -.427   -.828  .3699      .054
O44   -.484  -2.062  .3989      .051
O45   -.659  -2.010  .3952      .075
O46  -.7960  -.3627  .2765      .038
O47   -.447   -.253  .0892      .062
O48   -.569   -.374  .1893      .054
O49   -.536   -.990  .0132      .107
O50   -.416   -.076  .0154      .079
O51   -.381   -.921  .0904      .091
O52   -.692  -.8380  .4969      .066
O53   -.548   -.726  .4220      .078
O54   -.601   -.625  .4999      .086
O55   -.755   -.188  .7467      .069
O56   -.702   -.914  .8191      .095
O57   -.567   -.766  .7439      .086
O58   -.953   -.001  .8212      .092
O59   -.809   -.006  .9253      .077
O60   -.916   -.881  .9349      .083
O61   -.666   -.772  .9256      .081
O62   -.523   -.537  .7469      .082
O63   -.436   -.600   .649      .135
O64   -.756   -.727  .7124      .092
O65   -.589   -.566  .6238      .113
O66   -.660   -.803  .6255      .085
O67   -.931   -.140   .744      .137
O68   -.716   -.966  .7086      .080
O69   -.883   -.068  .6212      .098
O70   -.912   -.282  .6378      .109
O71   -.702   -.116  .6197      .096
O72   -.354   -.351  .7839      .093
O73   -.787   -.587  .7769      .079
O74   -.196   -.309   .877      .121
O75   -.325   -.129  .8022      .085
O76   -.134   -.071  .8900      .094
O77   -.376   -.256  .9014      .081
O78   -.170   -.969  .7443      .084
O79   -.946   -.786  .7464      .096
O80   -.162   -.010  .6214      .080
O81   -.997   -.011  .7069      .093
O82   -.918   -.837  .6205      .086
O83   -.076   -.773  .6508      .089
O84   -.364   -.115  .6918      .078
O85   -.512   -.358  .7075      .091
O86   -.589   -.199  .6978      .124
O87   -.390   -.276  .5968      .087
O88   -.482   -.142  .5837      .092
O89   -.618   -.371  .5950      .067
O90   -.556   -.400  .8117      .092
O91   -.126   -.167  .7758      .076
O92   -.731   -.355  .7745      .080
O93   -.719   -.551  .9008      .088
O94   -.632   -.303  .8938      .080
O95   -.885   -.493  .8627      .094
O96   -.544   -.931  .7745      .065
O97   -.594   -.150  .8065      .086
O98   -.356   -.972  .7737      .079
O99   -.415   -.044  .8925      .104
O100  -.387   -.827  .8685      .112
O101  -.603   -.019  .8950      .086
O102  -.796   -.760  .8269      .081
O103  -.743   -.495  .5147      .078
O104  -.686   -.301  .5113      .094
O105  -.825   -.412  .5853      .094
O106  -.812   -.127  .0020      .079
O107  -.966   -.205  .9251      .096
O108  -.946   -.057  .0049      .103
OW1   -.588   -.826  .0283      .090
OW2   -.781   -.314 -.0069      .094
OW3   -.177   -.961  .9853      .127
OW4   -.921   -.719  .5294      .102
OW5   .0689  -.6386  .0233      .053
OW6   -.936   -.483   .164      .160
OW7   -.319   -.752   .981       .25
OW8   -.891   -.299   .839       .20
OW9   -.781  -2.172  .4792      .107
OW10  -.009   -.338   .334      .152
OW12  -.142   -.395   .764       .22
OW13  -.252   -.381  .1904      .115
OW14  -.114   -.774  .3632      .107
OW15  -.421   -.800  .1883      .090
OW16  -.432   -.402  .4914      .087
OW17  -.433   -.575  .3314      .069
OW18  -.346   -.584   .538       .23
OW1A -.0897 -2.2838  .5006 .72  .029
OW1B  -.202  -2.355   .478 .28  .029
OW3A  -.258   -.881  .5066 .80  .050
OW3B  -.162   -.793   .538 .20  .050
OW2A  -.399   -.474  .0089 .61  .048
OW2B  -.424   -.582   .036 .39  .048


  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: 1

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