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Modeling Self-Organization Processes in Crystal-Forming Systems: Suprapolyedic Na18Hg157 Precursor Clusters for the Self-Assembly of the Na99Hg468–hP567 Crystal Structure

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Abstract

Using computer methods (the ToposPro software package), the combinatorial-topological analysis and modeling of the self-assembly of the Na99Hg468–hP567 crystal structure are carried out with the following parameters of the hexagonal cell: a = b = 39.703 Å, c = 9.681 Å, V = 13216 Å3, space group P-6, and 132 crystallographically independent atoms. Three supracluster precursors K175-A, K175-B, and K175-C composed of Na18Hg157 are identified in the form of three connected gear rings of Na-polyhedra with symmetry g = –6. The symmetry and topological code for the self-assembly of the 3D structures from the precursor nanoclusters is reconstructed. In the [001] direction, the K175 supracluster precursors are linked by Hg6 gear rings and Na spacers to form columns. In the columns, the distance between supraclusters K175 determines the value of the translational vector modulus c = 9.681 Å. When a skeleton is formed in the local environment of a column of K175-C supraclusters (centered at a height of z = 0), six columns of alternating K175-A and K175-B supraclusters are located with an offset of 1/2 in the [001] direction. The distance between equivalent columns from K175 clusters corresponds to the value of the translation vector modules a and b.

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Funding

This work was supported by the Russian Foundation for Basic Research, grant no. 19-02-00636, and the Ministry of Science and Higher Education as part of the work on the state assignment of the Federal Research Center for Crystallography and Photonics of the Russian Academy of Sciences.

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Authors and Affiliations

  1. Institute of Silicate Chemistry, Russian Academy of Sciences, 199034, St. Petersburg, Russia

    V. Ya. Shevchenko

  2. Samara Center for Theoretical Materials Science, Samara State Technical University, 443100, Samara, Russia

    V. A. Blatov & G. D. Ilyushin

  3. Federal Research Center for Crystallography and Photonics, 119333, Moscow, Russia

    G. D. Ilyushin

  4. St. Petersburg Scientific Center, Russian Academy of Sciences, 199034, St. Petersburg, Russia

    V. Ya. Shevchenko

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  1. V. Ya. Shevchenko
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  2. V. A. Blatov
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  3. G. D. Ilyushin
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Correspondence to V. Ya. Shevchenko.

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Translated by M. Aladina

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Shevchenko, V.Y., Blatov, V.A. & Ilyushin, G.D. Modeling Self-Organization Processes in Crystal-Forming Systems: Suprapolyedic Na18Hg157 Precursor Clusters for the Self-Assembly of the Na99Hg468–hP567 Crystal Structure. Glass Phys Chem 45, 399–404 (2019). https://doi.org/10.1134/S1087659619060191

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