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