American Mineralogist Crystal Structure Database

1 matching records for this search.

Hydrate - propane
 
Rawn C J, Rondinone A J, Chakoumakos B C, Circone S, Stern L A, Kirby S H, Ishii Y
 
Canadian Journal of Physics 81 (2003) 431-438
Neutron powder diffraction studies as a function of temperature of structure II
hydrate formed from propane
Sample: T = 12 K, C3H8*17D20
_database_code_amcsd 0012175
17.092 17.092 17.092 90 90 90 *Fd3m
.125 .125 .125
atom      x     y     z  occ  Uiso
C10   .4182 .3313 .4203 .042 .0281
C11   .3927 .4014 .3740 .042 .0281
C12   .3181 .3922 .3307 .042 .0281
H13    .470  .339  .452 .042 .0281
H14    .367  .319  .462 .042 .0281
H15    .419  .281  .381 .042 .0281
H16    .389  .453  .413 .042 .0281
H17    .440  .415  .332 .042 .0281
H18    .271  .379  .373 .042 .0281
H19    .323  .342  .291 .042 .0281
H20    .303  .445  .297 .042 .0281
O1    .1823 .1823 .3693      .0152
O2    .2187 .2187 .2187      .0152
O3     .125  .125  .125      .0152
D4   -.0163 -.021  .149   .5  .042
D5    .1453 .1453  .369   .5  .042
D6     .192  .192  .316   .5  .042
D7     .208  .208  .270   .5  .042
D8     .160  .160  .160   .5  .042
D9     .183  .183  .183   .5  .042
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