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Cluster Self-Organization of Intermetallic Systems: New Precursor Cluster K65 = 0@3@20@42 for the Self-Assembly of the Sc96Mg8Zn600-cP704 Crystal Structure

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Abstract

Using computer methods (the ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of the Sc96Mg8Zn600-cP704 (sp. gr. Pa-3 (no. 205), a = 22.4120Å, V = 11 257.5 Å3) crystal structure is carried out. A new three-layer framework-forming nanocluster K65 = 0@3@20@42 is established. At the center of nanocluster K65 (in position 8c on the 3 axis), there is a ring of 3 Zn atoms inside the Zn20 dodecahedron, on the surface of which 42 atomic shells of 12 Sc atoms and 30 Zn atoms are formed. The symmetry and topological code of the processes of self-assembly of 3D structures from nanoclusters-precursors K65 in the form primary chain → microlayer → microframework is reconstructed. The K5 = Mg2Zn3 (triangular bipyramids) and K6 = Zn6 (hexagonal rings) clusters are established as spacers occupying the voids in the 3D framework of K65 nanoclusters.

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Funding

The nanocluster analysis and modeling of the self-assembly of crystalline structures was supported by the Russian Foundation for Basic Research (RFBR no. 19-02-00636) and the Ministry of Education and Science of the Russian Federation as part of a state assignment of the Federal Research Center “Crystallography and Photonics” of the Russian Academy of Sciences, and the topological analysis was carried out with the support of the Ministry of Education and Science of the Russian Federation as part of state assignment no. 0778-2020-0005.

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Authors and Affiliations

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

    V. Ya. Shevchenko

  2. Interuniversity Research Center for Theoretical Materials Science, Samara Technical University, 443011, Samara, Russia

    V. A. Blatov

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

    G. D. Ilyushin

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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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Shevchenko, V.Y., Blatov, V.A. & Ilyushin, G.D. Cluster Self-Organization of Intermetallic Systems: New Precursor Cluster K65 = 0@3@20@42 for the Self-Assembly of the Sc96Mg8Zn600-cP704 Crystal Structure. Glass Phys Chem 48, 94–99 (2022). https://doi.org/10.1134/S1087659622020079

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  • DOI: https://doi.org/10.1134/S1087659622020079

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