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Cluster Self-Organization of Intermetallic Systems: New Three-Layer Cluster Precursor K136 = 0@Zn12@32(Mg20Zn12)@92(Zr12Zn80) and a New Two-Layer Cluster Precursor K30 = 0@Zn6@Zn24 in the Crystal Structure of Zr6Mg20Zn128-cP154

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Abstract

Using computer methods (ToposPro software package), the geometrical and topological analysis of the crystal structure of the Zr6Mg20Zn128-cP154 intermetallic compound with cubic cell parameters a = 13.709 Å, V = 2576.42 Å3, and space group Pm-3 is carried out. Two new nanocluster precursors with the ‑43m symmetry are determined: a three-layer K136 nanocluster of the 0@Zn12@32(Mg20Zn12@92(Zr12Zn80) composition with an internal icosahedron 0@Zn12 and 12 Zr atoms and 20 Zn atoms in 60-atomic Zn-shell and a two-layer K30 nanocluster of the 0@Zn6@Zn24 composition with an internal Zn6-octahedron and 24 Zn atoms in the external shell. The symmetrical and topological codes of the self-assembly processes of 3D structures from K136 and K30 nanocluster precursors are reconstructed in the following form: primary chain → microlayer → microframework. The Zn2 dimers are determined as the spacers occupying the voids in the 3D framework from K136 and K30 nanoclusters.

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Funding

The nanocluster analysis was supported by the Russian Science Foundation (project no. 20-13-00054), the analysis of the self-assembly of crystal structure was supported by the Ministry of Education and Science of the Russian Federation through a state assignment of the Federal Research Center “Crystallography and Photonics” of the Russian Academy of Sciences, and the topological analysis was supported by the Ministry of Education and Science of the Russian Federation through 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 of Theoretical Materials Science, Samara Technical University, 443011, Samara, Russia

    V. A. Blatov & G. D. Ilyushin

  3. Federal Research Center “Crystallography and Photonics”, Russian Academy of Sciences, 119333, Moscow, Russia

    G. D. Ilyushin

Authors
  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 A. Muravev

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Shevchenko, V.Y., Blatov, V.A. & Ilyushin, G.D. Cluster Self-Organization of Intermetallic Systems: New Three-Layer Cluster Precursor K136 = 0@Zn12@32(Mg20Zn12)@92(Zr12Zn80) and a New Two-Layer Cluster Precursor K30 = 0@Zn6@Zn24 in the Crystal Structure of Zr6Mg20Zn128-cP154. Glass Phys Chem 46, 455–461 (2020). https://doi.org/10.1134/S108765962006022X

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