American Mineralogist Crystal Structure Database

2 matching records for this search.

Gibbsite
Download hom/gibbsite.pdf
Balan E, Lazzeri M, Morin G, Mauri F
Download am/vol91/AM91_115.pdf
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
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Bayerite
Download hom/bayerite.pdf
Balan E, Blanchard M, Hochepied J-F, Lazzeri M
 
Physics and Chemistry of Minerals 35 (2008) 279-285
Surface modes in the infrared spectrum of hydrous minerals: the OH stretching
modes of bayerite
Locality: synthetic
_database_code_amcsd 0009134
5.096 8.729 9.489 90 90.26 90 P2_1/n
atom     x     y      z
Al1  .5249 .1647 -.0035
Al2  .0303 .3317 -.0038
O1   .1270 .5080  .3866
O2   .3503 .3271  .1077
O3   .7168 .3120  .3853
O4   .8736 .4906  .1122
O5   .6541 .6769  .3981
O6   .2811 .6871  .1147
H1   .0426 .5048  .2923
H2   .3155 .2941  .2059
H3   .7548 .2759  .2887
H4   .6877 .4636  .1248
H5   .5523 .5817  .3867
H6   .3591 .5907  .1458
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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Total number of retrieved datasets: 2
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