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

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• 作者：Alexander P. Shevchenko ; Igor A. Blatov ; Elena V. Kitaeva ; Vladislav A. Blatov
• 刊名：Crystal Growth & Design
• 出版年：2017
• 出版时间：February 1, 2017
• 年：2017
• 卷：17
• 期：2
• 页码：774-785
• 全文大小：826K
• ISSN：1528-7505

文摘

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.