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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)
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View JMOL 3-D Structure
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Tooeleite |
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Morin G, Rousse G, Elkaim E |
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American Mineralogist 92 (2007) 193-197 |
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Crystal structure of tooeleite, Fe6(AsO3)4SO4(OH)4 * 4H2O, a new iron arsenite |
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oxyhydroxysulfate mineral relevant of acid mine drainage |
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Locality: Tooele County, Utah |
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_database_code_amcsd 0004271 |
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8.9575 6.4238 9.7912 90 96.032 90 C2/m |
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atom x y z occ Biso |
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As .7396 0 .2990 .84 |
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Fe1 0 0 .5 .66 |
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Fe2 .3675 0 .3802 .66 |
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O1 .866 -.196 .375 .30 |
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OH2 .378 0 .159 .30 |
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Wat3 .596 0 .413 .30 |
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O4 .146 0 .355 .30 |
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S 0 0 0 .65 1.6 |
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O5 .014 -.141 .114 .325 .3 |
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O6 .123 .151 .0106 .325 .3 |
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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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Knorringite |
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Juhin A, Morin G, Elkaim E, Frost D J, Fialin M, Juillot F, Calas G |
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American Mineralogist 95 (2010) 59-63 |
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Structure refinement of a synthetic knorringite, Mg3(Cr0.8Mg0.1Si0.1)2(SiO4)3 |
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Locality: synthetic |
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_database_code_amcsd 0004999 |
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11.5935 11.5935 11.5935 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CrY 0 0 0 .84 .34 |
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MgY 0 0 0 .08 .34 |
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SiY 0 0 0 .08 .34 |
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MgX .125 0 .25 1.12 |
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SiZ .375 0 .25 .46 |
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O .0348 .0516 .6571 1.08 |
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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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