American Mineralogist Crystal Structure Database

3 matching records for this search.

Ice Ih deuterated
 
Peterson S, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=10&spage=70
Acta Crystallographica 10 (1957) 70-76
A Single-Crystal Neutron Diffraction Study of Heavy Ice
_cod_database_code 1008748
_database_code_amcsd 0016627
4.513 4.513 7.355 90 90 120 P6_3/mmc
atom     x     y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O1     1/3   2/3 .0629       2.39   2.39   2.39    1.2      0      0
D1     1/3   2/3 .1989  .5   3.23   3.23   2.97   1.62      0      0
D2   .4551 .9102 .0182  .5   3.30   2.80   3.05    1.4    .24    .48
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View JMOL 3-D Structure (permalink)
 
Ice Ih deuterated
 
Peterson S, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=10&spage=70
Acta Crystallographica 10 (1957) 70-76
A Single-Crystal Neutron Diffraction Study of Heavy Ice
_cod_database_code 1008749
_database_code_amcsd 0016628
4.489 4.489 7.327 90 90 120 P6_3/mmc
atom     x    y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O1     1/3  2/3 .0620       1.53   1.53   1.48    .76      0      0
D1     1/3  2/3 .1980  .5   2.41   2.41   1.81    1.2      0      0
D2   .4545 .909 .0172  .5   2.29   1.85   2.43    .92    .24    .48
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ice Ih
 
Bernal J, Fowler R
 
Journal of Chemical Physics 1 (1933) 515-548
A Theory of Water and Ionic Solution, with Particular Reference to
Hydrogen and Hydroxyl Ions
_cod_database_code 1011023
_database_code_amcsd 0017930
7.82 7.82 7.36 90 90 120 P6_3cm
atom    x    y     z
O1    1/3    0 .0625
O2    2/3    0 .9375
H1    1/3    0  .174
H2   .438    0  .026
H3   .772 .105  .975
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: 3
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