American Mineralogist Crystal Structure Database

4 matching records for this search.

Akdalaite
Download hom/akdalaite.pdf
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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View JMOL 3-D Structure (permalink)
 
Akdalaite
Download hom/akdalaite.pdf
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
Download hom/akdalaite.pdf
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
Download hom/akdalaite.pdf
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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Total number of retrieved datasets: 4
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