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Akdalaite |
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Yamaguchi G, Okumiya M, Ono S |
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Bulletin of the Chemical Society of Japan 42 (1969) 2247-2249 |
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Refinement of the structure of tohdite 5Al2O3*H2O |
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Locality: synthetic |
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_database_code_amcsd 0012146 |
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5.575 5.575 8.761 90 90 120 P6_3mc |
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atom x y z Biso |
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Al1 .1647 .3294 .3708 .46 |
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Al2 2/3 1/3 .1533 .46 |
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Al3 1/3 2/3 .0611 .46 |
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O1 0 0 0 .46 |
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O2 .5098 .0196 .0143 .46 |
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O3 .8291 .6582 .2666 .46 |
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O4 1/3 2/3 .2638 .46 |
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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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Akdalaite |
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Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R |
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Journal of Physics: Conference Series 117 (2008) 012013-012013 |
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Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): |
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Structure and vibrational spectrum, |
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Locality: Theoretical structure |
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_database_code_amcsd 0013283 |
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5.6152 9.7264 8.8241 90 90 90 Cmc2_1 |
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atom x y z |
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Al1 .248552 .082842 .142078 |
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Al2 .5 -.166634 .347764 |
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Al3 .5 .166642 .459407 |
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Al4 0 -.165774 .141986 |
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O1 .248666 -.082906 .244430 |
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O2 -.228292 .257217 -.493410 |
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O3 0 .000015 -.475837 |
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O4 0 -.333349 .252289 |
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O5 0 .165747 .244509 |
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O6 .5 .014523 .006525 |
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H 0 .000005 -.086843 |
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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) |
| |
|
Akdalaite |
|
Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R |
| |
Journal of Physics: Conference Series 117 (2008) 012013-012013 |
|
Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): |
|
Structure and vibrational spectrum, |
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Locality: Theoretical structure |
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_database_code_amcsd 0013284 |
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5.6153 5.6153 8.8249 90 90 120 P31c |
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atom x y z |
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Al1 .165716 .331422 .364659 |
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Al2 2/3 1/3 .158910 |
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Al3 1/3 2/3 .047391 |
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O1 0 0 -.017474 |
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O2 -.485505 .028955 .000156 |
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O3 .331533 .165757 .262241 |
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O4 1/3 2/3 .254470 |
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H 0 0 .093526 |
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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) |
| |
|
Akdalaite |
|
Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R |
| |
Journal of Physics: Conference Series 117 (2008) 012013-012013 |
|
Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): |
|
Structure and vibrational spectrum, |
|
Locality: Theoretical structure |
|
_database_code_amcsd 0013285 |
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5.6153 5.6153 8.8247 90 90 120 P6_3mc |
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atom x y z |
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Al1 .165705 .331411 .364669 |
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Al2 2/3 1/3 .158910 |
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Al3 1/3 2/3 .047375 |
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O1 0 0 -.017476 |
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O2 -.485525 .028948 .000157 |
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O3 .331545 .165772 .262231 |
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O4 1/3 2/3 .254480 |
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H 0 0 .093535 |
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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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