Abstract
Geometrical parameters and energies of CS-III (143d) and CS-IV (Im3m) gas hydrate frameworks are calculated. For the four cubic framework, the dependences of the energies on the sizes of large cavities are compared. Due to this, energetically favorable regions of each framework have been isolated on the abscissa. The CS-I and CS-II frameworks show satisfactory agreement between the sizes of guest molecules and the structures of clathrate hydrates. The experimental lattice parameters of the hydrates vary within narrower ranges than the values calculated for the empty frameworks. An explanation is given for these contradictory results was well as for the discrepancies between the guest sizes and the boundaries between the energetically favorable regions of CS-III and CS-IV.
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Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 3, pp. 494–500, May–June, 1995.
Translated by L. Smolina
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Kosyakov, V.I., Shestakov, V.A. Energetics of framework formation in cubic clathrate hydrates. J Struct Chem 36, 451–457 (1995). https://doi.org/10.1007/BF02578532
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DOI: https://doi.org/10.1007/BF02578532