The principle of maximum filling and characteristics of sublattices of hydrogen atoms

Abstract

The most important characteristics of the Voronoi-Dirichlet polyhedra of 4005928 crystallographically different atoms in sublattices only containing hydrogen atoms were determined in the structures of 151044 inorganic, organoelement, and organic compound crystals. In such sublattices, the Voronoi-Dirichlet polyhedra of H atoms most often had 15 faces, and these faces were most often pentagonal. A comparative analysis of H- and C-sublattices was performed to find that the most important geometric and topological characteristics of H-sublattices were caused by the absence of short-range and local long-range order in the mutual arrangement of hydrogen atoms in the structure of crystals.