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C2.8N.7H9Mg2.4Li.6Si4O10F2 |
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Seidl W, Breu J |
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Zeitschrift fur Kristallographie 220 (2005) 169-176 |
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Single crystal structure refinement of tetramethylammonium-hectorite |
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Locality: synthetic |
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Note: isostructural with hectorite |
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Note: anisoU's and H data from ICSD |
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_database_code_amcsd 0011128 |
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5.2735 9.1165 13.561 90 97.69 90 C2/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .5 .16656 .5 .789 .0089 .0072 .0083 .0110 0 .0006 0 |
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Li1 .5 .16656 .5 .211 .0089 .0072 .0083 .0110 0 .0006 0 |
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Mg2 0 0 .5 .804 .0093 .0077 .0087 .0114 0 .0016 0 |
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Li2 0 0 .5 .196 .0093 .0077 .0087 .0114 0 .0016 0 |
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Si .09812 .16679 .29597 .0089 .0071 .0083 .0112 -.00020 .00121 .0000 |
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O1 .1383 .16700 .41636 .0102 .0090 .0096 .0118 .0003 .0011 .0001 |
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O2 .0785 0 .25121 .0105 .0098 .0089 .0126 0 .0004 0 |
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O3 -.1645 .25233 .25088 .0106 .0081 .0110 .0126 .0019 .0010 .0004 |
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N1 .390 .060 .0008 .094 .0338 |
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C1 .473 .989 .910 .094 .0338 |
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H1 .4362 .8855 .9115 .094 .051 |
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H2 .6529 .0030 .9106 .189 .051 |
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H3 .3811 .0317 .8516 .094 .051 |
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C2 .445 .219 0 .094 .0338 |
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H4 .6259 .2339 .0003 .094 .051 |
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H5 .3914 .2646 .0572 .094 .051 |
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H6 .3548 .2623 .9405 .094 .051 |
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C3 .108 .035 .9997 .094 .0338 |
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H7 .0737 .9320 .0004 .094 .051 |
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H8 .0164 .0781 .9406 .094 .051 |
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H9 .0529 .0804 .0573 .094 .051 |
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C4 .532 .991 .093 .094 .0338 |
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H10 .4949 .8882 .0932 .094 .051 |
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H11 .4785 .0363 .1508 .094 .051 |
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H12 .7124 .0055 .0936 .189 .051 |
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N2 .474 -.080 0 .080 .0338 |
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C5 .468 -.983 .911 .080 .0338 |
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H13 .3369 -.9102 .9116 .080 .051 |
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H14 .4329 -.0409 .8512 .080 .051 |
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H15 .6309 -.9353 .9116 .080 .051 |
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C6 .676 -.193 .999 .080 .0338 |
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H16 .8393 -.1455 .0004 .080 .051 |
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H17 .6415 -.2505 .9394 .080 .051 |
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H18 .6786 -.2552 .0560 .080 .051 |
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C7 .217 -.153 .998 .080 .0338 |
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H19 .0876 -.0792 .9986 .080 .051 |
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H20 .2186 -.2153 .0548 .080 .051 |
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H21 .1816 -.2105 .9382 .080 .051 |
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C8 .527 -.989 .093 .080 .0338 |
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H22 .3951 -.9163 .0933 .080 .051 |
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H23 .6896 -.9412 .0945 .080 .051 |
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H24 .5295 -.0508 .1504 .080 .051 |
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F -.3570 0 .42578 .0113 .0099 .0101 .0139 .000 .0009 .000 |
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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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Hectorite-(Cs) |
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Breu J, Seidl W, Stoll A |
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Zeitschrift fur Anorganische und Allgemeine Chemie 629 (2003) 503-515 |
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Fehlordnung bei smectiten in abhangigkeit vom zwischenschichtkation |
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Locality: synthetic |
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Note: isostructural with hectorite |
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_database_code_amcsd 0015819 |
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5.2401 9.0942 10.7971 90 99.21 90 C2/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cs 0 0 0 .6015 .0200 .0191 .0219 .0191 0 .0036 0 |
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Mg1 0 .1665 .5 .805 .0096 .0070 .0094 .0126 0 .0022 0 |
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Li1 0 .1665 .5 .195 .0096 .0070 .0094 .0126 0 .0022 0 |
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Mg2 .5 0 .5 .788 .0083 .0052 .0090 .0112 0 .0025 0 |
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Li2 .5 0 .5 .212 .0083 .0052 .0090 .0112 0 .0025 0 |
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Si .0811 .33318 .24443 .0084 .0065 .0085 .0104 .0003 .0019 .0004 |
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O1 .1312 .3329 .39472 .0098 .0087 .0087 .0120 -.0004 .0020 .0001 |
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O2 -.4413 0 .1887 .0137 .017 .012 .0118 0 .0020 0 |
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O3 .1856 .2484 -.18845 .0140 .0132 .0172 .0114 .0001 .0016 .0026 |
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F .1373 0 .4064 .0126 .0105 .0138 .0138 0 .0026 0 |
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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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