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Cluster Self-Organization of Intermetallic Systems: Three-Layer Icosahedral Nanoclusters K132 = 0@12(In6Tl6)@30(In6Na6K18)@90(In72Na12K6) and K116 = 0@12(In6Tl6)@26(In12K14)@78(In36Tl20K12) for the Self-Assembly of the K52Na12Tl36In122-hP224 Crystalline Structure

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Abstract

The TOPOS software package is used for the combinatorial topological analysis and simulation of the self-assembly of the K52Na12Tl36In122-hP224 (spatial group P-3m1, a = b = 16.909, c = 28.483 Å, V = 7 052 Å3) crystalline structure. A total of 1649 variants of the cluster representation of a 3D atomic lattice with the number of structural units ranging from 4 to 10 are found. Two frame-forming three-layer icosahedral nanoclusters are detected: K132 and K116 with symmetry g = –3m and a diameter of 17 Å. The chemical composition of the shells of the three-layer 132-atom nanocluster K132 is 0@12(In6Tl6)@30(In6Na6K18)@90(In72Na12K6) and that of the 116-atom nanocluster K116 is (0@12(In6Tl6)@26(In12K14)@78(In36Tl20K12). The symmetrical and topological code of the self-assembly of the 3D Na12K52Tl36In122 structure from the precursor K132 and K116 nanoclusters is reconstructed in the following form: primary chain → layer → frame. The framework’s voids are occupied by spacer atoms K and Tl.

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Funding

This work was supported by the Ministry of Science and Higher Education as part of a state contract of the Crystallography and Photonics Center, Russian Academy of Sciences and the Russian Foundation for Basic Research (project no. 19-02-00636).

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

    V. A. Blatov

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

    G. D. Il’yushin

Authors
  1. V. Ya. Shevchenko
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  2. V. A. Blatov
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  3. G. D. Il’yushin
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Correspondence to V. Ya. Shevchenko.

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Translated by I. Moshkin

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Shevchenko, V.Y., Blatov, V.A. & Il’yushin, G.D. Cluster Self-Organization of Intermetallic Systems: Three-Layer Icosahedral Nanoclusters K132 = 0@12(In6Tl6)@30(In6Na6K18)@90(In72Na12K6) and K116 = 0@12(In6Tl6)@26(In12K14)@78(In36Tl20K12) for the Self-Assembly of the K52Na12Tl36In122-hP224 Crystalline Structure. Glass Phys Chem 46, 195–202 (2020). https://doi.org/10.1134/S1087659620030116

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