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Information-based measures of structural complexity: application to fluorite-related structures

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Abstract

Topological complexity of fluorite-related structures consisting of edge- and corner-sharing tetrahedra is investigated using information-based complexity measures: topological information content, I G, normalized topological information content, I G,norm, vertex-degree distribution information content, I vd, and average edge complexity, E a. The I G and I G,norm parameters are quite sensitive to complexity of structural units and work well for homologous series as demonstrated for finite clusters and multiple chains. In addition, these parameters have high discriminative power and can be used for identification of structural units and crystal structures in general. The I vd and E a parameters are additional useful measures of complexity that are sensitive to the coordination numbers of particular atoms within the structural units.

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Acknowledgments

This study was supported by the Russian Federal Grant-in-Aid Program “Cadres” (State Contract 3.27.796.2011).

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Authors and Affiliations

  1. Department of Crystallography, Faculty of Geology, St. Petersburg State University, University Emb. 7/9, St. Petersburg, Russia, 199034

    Sergey V. Krivovichev

  2. Institute of Silicate Chemistry, Russian Academy of Sciences, Makarova Emb. 6, St. Petersburg, Russia, 199034

    Sergey V. Krivovichev

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  1. Sergey V. Krivovichev
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Correspondence to Sergey V. Krivovichev.

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Dedicated to Prof. Dr. Sten Andersson on the occasion of his 80th birthday.

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Krivovichev, S.V. Information-based measures of structural complexity: application to fluorite-related structures. Struct Chem 23, 1045–1052 (2012). https://doi.org/10.1007/s11224-012-0015-1

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  • DOI: https://doi.org/10.1007/s11224-012-0015-1

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