Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases

We propose three independent methods for determining geometrical shape and topological type of local atomic environment in crystals that is represented as a coordination figure. The methods are based on comparison of the edge graphs of the simplified Voronoi polyhedra, maximizing volume of intersect...

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Bibliographic Details
Published in:Crystal growth & design 2017-02, Vol.17 (2), p.774-785
Main Authors: Shevchenko, Alexander P, Blatov, Igor A, Kitaeva, Elena V, Blatov, Vladislav A
Format: Article
Language:English
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Summary:We propose three independent methods for determining geometrical shape and topological type of local atomic environment in crystals that is represented as a coordination figure. The methods are based on comparison of the edge graphs of the simplified Voronoi polyhedra, maximizing volume of intersection of polyhedra, and comparison of angular fingerprints of polyhedra. We implemented the methods to the program package ToposPro and tested them on 9642 crystal structures of five-coordinated copper and zinc complexes. The methods showed good selectivity and coincidence. We discuss correlations of the coordination figure type with other structure descriptors and perspectives to use the obtained results in knowledge databases.
ISSN:1528-7483
1528-7505
DOI:10.1021/acs.cgd.6b01630