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Angular invariants and local order in the structures of substances

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Abstract

A method is suggested for analyzing the model structures of crystals by calculating the spherical coordinates of the normals to the simplex faces of the simplicial Delaunay partitioning of a set of points (atoms). The normals to the simplex faces of the Delaunay partitioning of the crystal structure characterize the structure at the local level. An algorithm for constructing the invariant of the crystal structure (crystal module) was considered. Crystals modules were constructed for hexagonal and cubic ices.

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Authors and Affiliations

  1. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, Russia

    D. L. Tytik

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  1. D. L. Tytik
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Correspondence to D. L. Tytik.

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Original Russian Text Copyright © 2008 by D. L. Tytik

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Translated from Zhurnal Strukturnoi Khimii, Vol. 49, No. 5, pp. 896–900, September–October, 2008.

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Tytik, D.L. Angular invariants and local order in the structures of substances. J Struct Chem 49, 865–869 (2008). https://doi.org/10.1007/s10947-008-0149-6

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  • DOI: https://doi.org/10.1007/s10947-008-0149-6

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