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Melanterite |
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Fronczek F R, Collins S N, Chan J Y |
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Acta Crystallographica E57 (2001) i26-i27 |
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Refinement of ferrous sulfate heptahydrate (melanterite) with |
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low-temperature CCD data |
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Note: T = 120 K |
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Locality: synthetic |
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_database_code_amcsd 0010353 |
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13.9969 6.4803 11.0211 90 105.5959 90 P2_1/c |
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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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Fe1 0 .5 .5 .01048 .01138 .01003 .01074 .00081 .00421 .00047 |
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Fe2 .5 .5 0 .01082 .01027 .01242 .00948 -.00049 .00216 -.00016 |
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S1 .225907 .47057 .17436 .00979 .00908 .01007 .01016 -.00007 .00246 -.00041 |
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O1 .20391 .46976 .03470 .01296 .0138 .0148 .0104 -.0019 .0033 -.0015 |
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O2 .13563 .53433 .21052 .01308 .0120 .0146 .0139 .0024 .0057 .0016 |
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O3 .30711 .61746 .22568 .01529 .0131 .0163 .0161 -.0040 .0032 -.0049 |
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O4 .25504 .26083 .22414 .01460 .0150 .0113 .0167 .0024 .0028 .0020 |
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O1W .11878 .39585 .43692 .0220 .0270 .0233 .0205 .0136 .0146 .0112 |
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H11 .1457 .284 .4568 .035 |
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H12 .1220 .439 .369 .036 |
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O2W -.09794 .45678 .31502 .01677 .0174 .0137 .0172 .0001 .0014 -.0011 |
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H22 -.1139 .332 .2951 .042 |
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H24 -.1478 .529 .295 .036 |
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O3W .02900 .79563 .43354 .01622 .0148 .0120 .0191 -.0013 -.0001 .0035 |
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H31 .0790 .876 .4570 .028 |
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H32 -.0120 .874 .383 .042 |
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O4W .47869 .45429 .17987 .01569 .0141 .0217 .0111 .0004 .0031 .0003 |
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H41 .4297 .511 .193 .033 |
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H47 .5233 .460 .243 .031 |
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O5W .56928 .78270 .06196 .01697 .0186 .0176 .0134 -.0043 .0022 .0000 |
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H54 .6209 .784 .129 .036 |
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H57 .5860 .847 .010 .045 |
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O6W .64607 .35354 .05669 .01744 .0132 .0203 .0181 -.0007 .0029 .0072 |
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H61 .6967 .414 .0416 .033 |
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H63 .6655 .280 .129 .047 |
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O7W .36626 .00643 .11265 .01654 .0177 .0130 .0182 -.0004 .0036 -.0011 |
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H74 .3234 .070 .134 .039 |
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H76 .3428 -.107 .0893 .041 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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LiB(OH)4 |
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Fronczek F R, Aubry D A, Stanley G G |
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Acta Crystallographica E57 (2001) i62-i63 |
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Refinement of lithium tetrahydroxoborate with low-temperature CCD data |
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_database_code_amcsd 0010359 |
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7.9362 8.5220 9.1762 90 90 90 Pbca |
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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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Li .1319 .3741 .3016 .0127 .0142 .0133 .0105 -.0010 -.0006 -.0005 |
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B .32892 .33617 .59296 .0089 .0090 .0092 .0084 -.0002 .0003 .0005 |
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O1 .16392 .29123 .65473 .00989 .0083 .0121 .0093 -.0004 .0004 .0009 |
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O2 .29301 .41668 .45417 .01158 .0102 .0148 .0098 -.0032 -.0011 .0030 |
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O3 .42395 .44191 .68819 .00999 .0109 .0092 .0099 .0008 -.0032 -.0001 |
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O4 .43403 .19150 .57379 .01098 .0094 .0101 .0135 .0005 -.0007 -.0019 |
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H1 .097 .2814 .5891 .028 |
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H2 .381 .455 .418 .038 |
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H3 .492 .3964 .735 .027 |
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H4 .373 .117 .5432 .027 |
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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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