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Gibbsite |
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Balan E, Lazzeri M, Morin G, Mauri F |
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American Mineralogist 91 (2006) 115-119 |
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First-principles study of the OH-stretching modes of gibbsite |
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Locality: hypothetical structure calculated with DFT |
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_database_code_amcsd 0003998 |
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8.742 5.112 9.801 90 94.54 90 P2_1/n |
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atom x y z |
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Al1 .168 .531 -.003 |
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Al2 .336 .025 -.003 |
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O1 .174 .219 -.112 |
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O2 .669 .655 -.103 |
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O3 .498 .133 -.106 |
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O4 -.020 .632 -.108 |
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O5 .303 .716 -.105 |
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O6 .822 .146 -.102 |
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H1 .072 .138 -.123 |
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H2 .574 .551 -.102 |
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H3 .494 .108 -.207 |
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H4 -.049 .817 -.113 |
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H5 .300 .718 -.206 |
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H6 .807 .162 -.203 |
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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 (permalink) |
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Gibbsite |
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Megaw H |
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Zeitschrift fur Kristallographie 87 (1934) 185-204 |
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The crystal structure of Hydrargillite Al (O H)3 |
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_cod_database_code 1011081 |
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_database_code_amcsd 0017978 |
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8.641 5.070 9.720 90 85.43 90 P2_1/n |
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atom x y z |
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Al1 .177 .52 -.005 |
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Al2 .333 .02 -.005 |
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O1 .182 .202 -.11 |
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O2 .682 .672 -.11 |
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O3 .515 .132 -.11 |
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O4 -.015 .632 -.11 |
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O5 .298 .702 -.1 |
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O6 .838 .172 -.1 |
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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 (permalink) |
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Gibbsite |
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Saalfeld H, Wedde M |
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Zeitschrift fur Kristallographie 139 (1974) 129-135 |
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Refinement of the crystal structure of gibbsite, Al(OH)3 |
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Locality: Langesundfjord, Norway |
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_database_code_amcsd 0010761 |
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8.684 5.078 9.736 90 94.54 90 P2_1/n |
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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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Al1 .1679 .5295 -.0023 .0012 .0047 .0023 -.0001 .0005 .0002 |
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Al2 .3344 .0236 -.0024 .0012 .0048 .0023 .0001 .0004 .0000 |
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O1 .1779 .2183 -.1115 .0013 .0083 .0029 -.0008 -.0001 -.0003 |
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O2 .6692 .6558 -.1023 .0012 .0089 .0029 -.0008 .0000 -.0003 |
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O3 .4984 .1315 -.1044 .0018 .0086 .0024 .0000 .0002 .0005 |
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O4 -.0205 .6293 -.1068 .0015 .0079 .0030 -.0003 .0002 .0005 |
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O5 .2971 .7178 -.1052 .0022 .0085 .0024 -.0004 .0005 -.0001 |
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O6 .8194 .1491 -.1015 .0019 .0082 .0023 -.0002 .0002 -.0002 |
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H1 .101 .152 -.124 1. |
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H2 .595 .573 -.098 1. |
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H3 .503 .137 -.190 1. |
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H4 -.029 .801 -.107 0. |
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H5 .293 .724 -.196 2. |
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H6 .815 .160 -.190 1. |
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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 (permalink) |
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