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Mohrite |
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Figgis B N, Kucharski E S, Reynolds P A, Tasset F |
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Acta Crystallographica C45 (1989) 942-944 |
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The structure of (ND4)2Fe(SO4)2*6D2O at 4.3 K by neutron diffraction |
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Locality: synthetic |
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_database_code_amcsd 0010076 |
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9.167 12.405 6.305 90 106.71 90 P2_1/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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N .1362 .3403 .3518 .0053 .0061 .0042 .0056 -.0002 .0019 -.0007 |
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H11 .0704 .3299 .1922 .0188 .0225 .0236 .0104 -.0041 .0010 -.0028 |
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H12 .2295 .2916 .3883 .0189 .0154 .0142 .0270 .0081 .0070 .0037 |
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H13 .0698 .3221 .4534 .0176 .0177 .0195 .0156 -.0005 .0090 .0008 |
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H14 .1700 .4199 .3729 .0175 .0209 .0106 .0210 -.0009 .0032 -.0019 |
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Fe 0 0 0 .0024 .0028 .0022 .0023 .0005 .0001 -.0005 |
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S .4126 .1300 .7349 .0017 .0019 .0007 .0024 .0009 .0007 .0011 |
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O3 .4209 .2217 .5868 .0048 .0067 .0029 .0049 .0006 .0016 .0006 |
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O4 .5526 .0662 .7807 .0054 .0040 .0047 .0076 .0012 .0007 -.0010 |
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O5 .2802 .0622 .6190 .0043 .0042 .0039 .0049 -.0003 .0002 -.0008 |
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O6 .3898 .1726 .9430 .0049 .0071 .0041 .0035 .0002 .0015 -.0020 |
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O5 .1799 .1075 .1704 .0058 .0059 .0071 .0045 -.0006 .0014 -.0007 |
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O6 -.1643 .1171 .0298 .0054 .0057 .0035 .0071 .0003 .0010 .0005 |
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O7 -.0006 -.0707 .3023 .0058 .0071 .0049 .0055 .0012 .0028 .0017 |
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H15 .2268 .0878 .3245 .0153 .0167 .0190 .0101 .0000 .0001 .0016 |
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H16 .2606 .1174 .1005 .0178 .0153 .0225 .0155 -.0026 .0068 -.0009 |
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H17 -.2684 .1001 -.0589 .0147 .0097 .0161 .0182 .0008 .0010 -.0013 |
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H18 -.1449 .1912 -.0063 .0152 .0167 .0100 .0190 -.0018 .0045 .0025 |
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H19 -.0956 -.0610 .3411 .0179 .0161 .0185 .0190 .0043 .0096 .0026 |
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H20 .0250 -.1473 .3285 .0154 .0188 .0107 .0168 .0024 .0057 .0030 |
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Rinneite |
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Figgis B N, Sobolev A N, Kucharski E S, Broughton V |
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Acta Crystallographica C56 (2000) e228-e229 |
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Rinneite, K3Na[FeCl6], at 293, 84 and 9.5 K |
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Locality: synthetic |
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Sample: T = 293 K |
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_database_code_amcsd 0010319 |
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12.033 12.033 13.863 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .29056 1/3 1/12 .0256 .0244 .0277 .01222 -.00264 -.00529 |
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Na 0 0 .25 .0334 .0334 .0176 .0167 0 0 |
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Fe 0 0 0 .01657 .01657 .0146 .00828 0 0 |
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Cl .17995 .02704 .10753 .0203 .0277 .0208 .01338 -.00256 -.00041 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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Rinneite |
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Figgis B N, Sobolev A N, Kucharski E S, Broughton V |
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Acta Crystallographica C56 (2000) e228-e229 |
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Rinneite, K3Na[FeCl6], at 293, 84 and 9.5 K |
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Locality: synthetic |
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Sample: T = 84 |
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_database_code_amcsd 0010320 |
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11.9220 11.9220 13.761 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .2897 1/3 1/12 .00862 .00826 .00890 .00413 -.00083 -.00165 |
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Na 0 0 .25 .01173 .01173 .00614 .00587 0 0 |
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Fe 0 0 0 .00549 .00549 .00464 .00275 0 0 |
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Cl .180781 .027362 .107931 .00706 .00934 .00697 .00453 -.00078 -.00015 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Rinneite |
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Figgis B N, Sobolev A N, Kucharski E S, Broughton V |
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Acta Crystallographica C56 (2000) e228-e229 |
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Rinneite, K3Na[FeCl6], at 293, 84 and 9.5 K |
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Locality: synthetic |
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Sample: T = 9.5 K |
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_database_code_amcsd 0010321 |
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11.8930 11.8930 13.735 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .289535 1/3 1/12 .00528 .00514 .00572 .00257 -.00023 -.00047 |
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Na 0 0 .25 .00724 .00724 .00520 .00362 0 0 |
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Fe 0 0 0 .00347 .00347 .00360 .00174 0 0 |
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Cl .180955 .027399 .107988 .00461 .00553 .00517 .00271 -.00032 -.00004 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Kremersite |
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Figgis B N, Raston C L, Sharma R P, White A H |
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Australian Journal of Chemistry 31 (1978) 2717-2720 |
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Crystal structure of diammonium aquapentachloroferrate(III) |
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Locality: synthetic |
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_database_code_amcsd 0012057 |
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13.706 9.924 7.024 90 90 90 Pnma |
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atom x y z |
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N .1413 .0003 .6598 |
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H2 .1957 .0026 .6203 |
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H3 .1554 -.0011 .8025 |
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H4 .1105 .0801 .6256 |
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H5 .1062 -.0601 .6802 |
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Fe .11630 .25 .18960 |
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Cl1 .10474 .01062 .1761 |
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Cl2 .00596 .25 .4531 |
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Cl3 .24782 .25 .3982 |
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Cl4 .22316 .25 -.0720 |
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O -.0034 .25 .0006 |
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H1 -.0256 .1704 -.0471 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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