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Cluster Self-Organization of Intermetallic Systems: New Three-Layer Nanocluster-Precursor K211 = 1@14@80@116 in the Er88Mn110Al237Si237-cP672 Crystal Structure

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Abstract

Using computer methods (ToposPro software package), the geometric and topological analysis of the crystal structure of Er88Mn110Al237Si237-cP672 (a = 21.820 Å, V = 10389.9 Å3, sp. group Pm-3n) is carried out. Eight hundred and eighty six variants of the cluster representation of a 3D atomic network are found, with the number of structural units ranging from 4 to 8. A variant of the self-assembly of the crystal structure from new three-layer clusters K211 = Al@14(Er8Al6)@80(Al66Mn24)@116(Er24Mn8Al84) with symmetry m-3 is considered. The symmetry and topological code of the processes of self-assembly of 3D structures from the K211 clusters-precursors is reconstructed in the form primary chain → layer → framework. In tetraclusters of Er@15(Al12Mn3), the center of the tetracluster contains Mn atoms in position 6b with symmetry mmm.

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Funding

The process of the self-assembly of the crystal structure was modeled with the support of the RF Science and Higher Education as part of the work on the state order of the Federal Research Center “Crystallography and Photonics” of the Russian Academy of Sciences; the nanocluster analysis was carried out with the support of the RF Ministry of Science and Higher Education as part of the work on a state order of the Institute of Silicate Chemistry, Russian Academy of Sciences, no. AAAA-A19-119022290092-5 and the Russian Science Foundation (grant no. 21-73-30019); and the topological analysis was carried out with the support of the RF Ministry of Science and Higher Education 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 State Technical University, 443011, Samara, Russia

    V. A. Blatov & G. D. Ilyushin

  3. Federal Scientific Research Center “Crystallography and Photonics”, 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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Shevchenko, V.Y., Blatov, V.A. & Ilyushin, G.D. Cluster Self-Organization of Intermetallic Systems: New Three-Layer Nanocluster-Precursor K211 = 1@14@80@116 in the Er88Mn110Al237Si237-cP672 Crystal Structure. Glass Phys Chem 47, 519–524 (2021). https://doi.org/10.1134/S1087659621060274

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