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Journal of Structural Chemistry

2008 year, number 5

ANGULAR INVARIANTS and local order in the structures of substances

D. L. Tytik
Keywords: crystal module, Delaunay partitioning
Pages: 896-900


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.