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