Topological crystallography of gas hydrates.

Acta Crystallogr A Found Adv

Institute of the Earth Cryosphere SB RAS, Tyumen, 625000, Russian Federation.

Published: July 2015

A new approach to the investigation of the proton-disordered structure of clathrate hydrates is presented. This approach is based on topological crystallography. The quotient graphs were built for the unit cells of the cubic structure I and the hexagonal structure H. This is a very convenient way to represent the topology of a hydrogen-bonding network under periodic boundary conditions. The exact proton configuration statistics for the unit cells of structure I and structure H were obtained using the quotient graphs. In addition, the statistical analysis of the proton transfer along hydrogen-bonded chains was carried out.

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http://dx.doi.org/10.1107/S2053273315008864DOI Listing

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