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Cluster Self-Organization of Intermetallic Systems: New Three-Layer Cluster K142 for the Self-Assembly of the K44In80-hR366 Crystal Structure and the Bergman Tetracluster K141 for the Self-Assembly of the K34In82-cF464 Crystal Structure

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The geometric and topological analyses of the K44In80-hR366 (space group R\(\bar {3},\) a = b = 17.214 Å, c = 44.612 Å) and K34In82-cF464 (space group Fd\(\bar {3}\)m, a = 24.241 Å, V= 14244.64 Å3) crystal structures are implemented by computer-based methods (ToposPro program). The framework-forming 142-atom icosahedral nanocluster K142 is determined by the method of the complete decomposition of the 3D atomic network of the K44In80 intermetallide into cluster structures. The K142 nanoclusters with the symmetry \(\bar {3}\) are three-layer with the shell composition of 0@12In@32(K26In6)@98(K26In72). The first two shells form the Bergman cluster. The third shell of 98 atoms is formed by 5-, 6-, and 7-atom rings (554.638.76) and contained 98 apexes, 270 edges, and 174 faces. The K142 nanoclusters form closely packed two-dimensional layers 36 located with a shift along [001]. The distance between the K142 cluster centers determines the translation vector value ahex = 17.214 Å. Voids in the 3D framework are occupied by 0@K6In2 spacers. Suprapolyhedral clusters K141 with the symmetry –43m comprising four Bergman clusters 0@12In@32 (K20In12), each of which have the symmetry \(\bar {3}\)m, are formed in the K34In82 intermetallide. Voids in the 3D framework are occupied by In(In4) spacers in the form of tetrahedra with the central atom In, which have the symmetry of –43m. For the K44In80 and K34In82 intermetallides, the symmetric and topological code for the self-assembly processes of the 3D structure from nanocluster precursors K142 and K141 is determined in the following form: primary chain → layer → framework.

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Funding

This study was supported by the Ministry of Science and Higher Education as part of a state order of the Federal Research Center “Crystallography and Photonics” of the Russian Academy of Sciences and the Russian Science Foundation (RSF no. 20-13-00054).

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Correspondence to V. Ya. Shevchenko.

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Translated by D. Marinin

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Shevchenko, V.Y., Blatov, V.A. & Ilyushin, G.D. Cluster Self-Organization of Intermetallic Systems: New Three-Layer Cluster K142 for the Self-Assembly of the K44In80-hR366 Crystal Structure and the Bergman Tetracluster K141 for the Self-Assembly of the K34In82-cF464 Crystal Structure. Glass Phys Chem 46, 370–377 (2020). https://doi.org/10.1134/S1087659620050107

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