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Cluster Self-Organization of Intermetallic Systems: New Four-Layer Clusters K339 = Tb@18@42@86@192 and Three-Layer Clusters K147 = Tb@18@42@86) and K124 = 0@8@26@90 in the Crystal Structure of Tb117Fe52Ge112-cF1124

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Abstract

Using computer methods (ToposPro software package), a geometric and topological analysis of the crystal structure of the Tb intermetallic compound 117Fe52Ge112-cF1124 with giant cubic cell parameters a = 28.580 Å, V = 23344.61 Å3, etc., is carried out by the group fm-3m. As a result, 575 variants of the cluster representation of the 3D atomic network with the number of structural units ranging from 3 to 8 are established. Two variants of self-assembly of the crystal structure from four-layer precursor clusters K339 = Tb@18(Fe12Ge6)@42(Ge18Tb24)@86(Ge32Tb54)@192(Ge72Fe48Tb72), and two three-layer clusters K147 = Tb@18(Fe12Ge6)@42(Ge18Tb24)@86(Ge32Tb54) and K124 = 0@8Fe@26(Fe8Tb18)@90(Ge42Tb48) are considered. The symmetry and topological code of the processes of self-assembly of 3D structures from new precursor clusters is reconstructed in the form primary chain → layer → framework.

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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 task 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 task 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 Four-Layer Clusters K339 = Tb@18@42@86@192 and Three-Layer Clusters K147 = Tb@18@42@86) and K124 = 0@8@26@90 in the Crystal Structure of Tb117Fe52Ge112-cF1124. Glass Phys Chem 48, 85–93 (2022). https://doi.org/10.1134/S1087659622020067

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