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Cluster-Precursors and Self-Assembly Li36Ca4Sn24-oS64 and LiMgEu2Sn3-oS28 Crystalline Structures

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Abstract

Using computer methods (the ToposPro software package), the combinatorial-topological analysis and modeling of self-assembly of the crystal structure of Li36Ca4Sn24-oS64 (space group (sg) Cmcm, a = 4.640 Å, b = 27.112 Å, c = 11.491 Å, V = 1445.5 Å3) and LiMgEu2Sn3-oS28 (sg Cmcm, a = 4.782 Å, b = 20.717 Å, c = 7.743 Å, V = 767.1 Å3). For the Li36Ca4Sn24 intermetallic compound a new type of 11-atom cluster K11 is installed, formed from double pentagonal rings: K11 = 0@11 (Li5)Ca(Sn5). The maximum cluster symmetry K11 and primary strand of translationally related K11 clusters corresponds to noncrystallographic symmetry 5m. Primary chains of linked K11 clusters preserving only symmetry m are located in the direction [100] and the distance between the centers of the clusters determines the length of vector a = 4.640 Å. The layer is formed when the primary chains located antiparallel are bound. The tetrahedral clusters are located between the primary chains K4 = 0@4 (Li3Sn), forming chains in the direction [100]. The symmetry and topological code of the self-assembly processes of the 3D structure of the LiMgEu intermetallic compound LiMgEu2Sn3-oS28 is reconstructed from clusters K4 = 0@4 (LiMgEuSn) and K3 = 0@3 (Sn2Eu). The layer is formed when the parallel chains of K4 + K3 are bound.

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Funding

This study was supported by the Russian Foundation for Basic Research (RFBR no. 19-02-00636) and the Ministry of Science and Higher Education as part of the state order of the Federal Research Center “Crystallography and Photonics,” Russian Academy of Sciences.

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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 & G. D. Ilyushin

  3. Federal 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-Precursors and Self-Assembly Li36Ca4Sn24-oS64 and LiMgEu2Sn3-oS28 Crystalline Structures. Glass Phys Chem 46, 441–447 (2020). https://doi.org/10.1134/S1087659620060206

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  • DOI: https://doi.org/10.1134/S1087659620060206

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