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American Mineralogist Crystal Structure Database

1 matching records for this search.

Methane-hydrate
  
Kirchner M T, Boese R, Billups W E, Norman L R
  
Journal of the American Chemical Society 126 (2004) 9407-9412
Gas hydrate single-crystal structure analyses
Sample: (CH4)8(H2O)46, T = 123 K
Locality: synthetic
_database_code_amcsd 0019155
11.877 11.877 11.877 90 90 90 Pm3n
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1        0 .30860 .11683      .0291  .0304  .0287  .0281      0      0 -.0004
H1        0   .325   .051  .50  .044
H2     .051   .271   .134  .50  .044
H3        0   .360   .150  .50  .044
O2   .18345 .18345 .18345      .0286  .0286  .0286  .0286 -.0011 -.0011 -.0011
H4     .216   .216   .216  .50  .043
H5     .162   .128   .220  .50  .043
O3        0     .5    .25      .0292  .0274  .0274  .0328      0      0      0
H6        0   .447   .211  .50  .044
C1        0      0      0      .0518  .0518  .0518  .0518      0      0      0
H7        0   .049   .086  .33  .078
C2      .25     .5      0       .113   .080   .130   .130      0      0      0
H8    .2986     .5  .0687  .50  .170
H9    .2014     .5  .0687  .50  .170


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