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Mercallite |
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Loopstra L H, MacGillavry V H |
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Acta Crystallographica 11 (1958) 349-354 |
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The crystal structure of KHSO4 (mercallite) |
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Locality: synthetic |
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_database_code_amcsd 0009207 |
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8.40 9.79 18.930 90 90 90 Pbca |
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atom x y z Biso |
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K1 .383 .180 .125 .86 |
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K2 .877 .322 .119 .86 |
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S1 .250 .423 .004 .86 |
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S2 .980 .018 .207 .86 |
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OH11 .283 .576 .005 .86 |
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O21 .060 .983 .277 .86 |
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O12 .410 .352 .998 .86 |
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OH22 .840 .112 .224 .86 |
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O13 .156 .396 .937 .86 |
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O23 .914 .890 .172 .86 |
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O14 .160 .392 .071 .86 |
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O24 .086 .096 .156 .86 |
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View JMOL 3-D Structure (permalink) |
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Mercallite |
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Cotton F A, Frenz B A, Hunter D L |
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Acta Crystallographica B31 (1975) 302-304 |
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The structure of potassium hydrogensulfate |
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Locality: synthetic |
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Note: y(O23), z(H1), x(H2) corrected |
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_database_code_amcsd 0009528 |
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8.412 9.800 18.9570 90 90 90 Pbca |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K1 .3824 .1806 .12496 .0060 .0064 .00130 -.0003 .00001 .00020 |
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K2 -.1227 .3197 .11841 .0059 .0053 .00121 -.0001 .00000 -.00009 |
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S1 .2543 .4227 .00266 .0034 .0043 .00110 -.0003 .00000 -.00006 |
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S2 -.0192 .0167 .20600 .0037 .0056 .00109 .0004 -.00012 .00006 |
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O11 .2901 .5793 .0016 .0041 .0045 .0019 -.0001 -.0003 .0001 |
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O12 .4079 .3521 .0032 .0042 .0044 .0019 .0009 .00004 .0002 |
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O13 .1669 .3967 -.0613 .0083 .0069 .0016 -.0003 -.0014 -.0007 |
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O14 .1657 .3987 .0665 .0077 .0075 .0018 -.0003 .0017 .0001 |
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O21 .0607 -.0012 .2741 .0070 .0105 .0015 -.0012 -.0009 .0016 |
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O22 -.1625 .1128 .2223 .0047 .0060 .0019 .0002 .0005 -.0002 |
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O23 -.0812 -.1080 .1784 .0079 .0071 .0031 .0003 -.0007 -.0016 |
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O24 .0767 .0946 .1579 .0060 .0109 .0015 -.0005 .0007 .0010 |
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H1 .373 .601 .004 1.6 |
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H2 .272 .065 .272 4.0 |
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Mercallite |
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Payan F, Haser R |
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Acta Crystallographica B32 (1976) 1875-1879 |
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On the hydrogen bonding in potassium hydrogen sulphate. Comparison with a |
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previous crystal structure determination |
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Locality: synthetic |
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_database_code_amcsd 0009570 |
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8.429 9.807 18.976 90 90 90 Pbca |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K1 .38272 .18063 .12506 .0051 .0045 .00101 -.0003 -.00001 .00020 |
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K2 -.12272 .31966 .11831 .0052 .0033 .00093 .0000 .00000 -.00010 |
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S1 .25447 .42281 .00267 .0027 .0024 .00084 -.0001 -.00001 .00002 |
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S2 -.01931 .01693 .20599 .0029 .0038 .00085 .0000 -.00013 .00000 |
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O11 .2916 .5801 .0017 .0038 .0025 .0015 .0000 -.0003 .0001 |
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O12 .4080 .3523 .0033 .0035 .0025 .0016 .0004 .0001 .0001 |
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O13 .1664 .3965 -.0610 .0076 .0055 .0014 -.0007 -.0017 -.0003 |
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O14 .1658 .3986 .0665 .0071 .0057 .0014 -.0010 .0017 .0002 |
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O21 .0604 -.0009 .2746 .0054 .0077 .0012 -.0012 -.0010 .0014 |
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O22 -.1641 .1117 .2224 .0037 .0041 .0017 .0001 .0005 -.0004 |
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O23 -.0815 -.1098 .1788 .0068 .0047 .0029 .0002 -.0007 -.0017 |
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O24 .0767 .0942 .1577 .0054 .0085 .0011 -.0005 .0007 .0007 |
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H1 .3790 .5920 .0010 3 |
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H21 .2480 .0800 .2750 .5 3 |
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H22 .1510 .1700 .2820 .5 3 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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