Intermetallic Compounds CsnMk (М = Na, K, Rb, Pt, Au, Hg, Te): Geometrical and Topological Analysis, Cluster Precursors, and Self-Assembly of Crystal Structures
G. D. Ilyushin
Abstract
A geometrical and topological analysis has been performed, and self-assembly of the crystal structures of intermetallic compounds CsnMk (М = Na, K, Rb, Pt, Au, Hg, Te) has been simulated using computer methods (the ToposPro software). The precursor metal clusters of the crystal structures are determined based on the algorithms of structural-graph decomposition in cluster structures and construction of the basic net of the structure in the form of a graph whose nodes correspond to the cluster centers. The following precursor metal clusters are found: triatomic cyclic clusters K3 in Cs2Pt–hP6 and Cs2Te-oP12; tetrahedral K4 clusters in Cs2K2-cI2, Cs2Au2-сР2, Cs2Hg2-aP8, and Cs2Te2-oP8; bipyramids K5 in Cs2Te3–oC20 and CsTe4-mP20, octahedra K6 in Cs2Hg4-oI12; tetrahedral clusters K4 and Cs spacers in Cs2(K4)-hP12; and tetrahedral clusters K4 and Cs4 and Cs and K spacers in Cs6K7-hP26. The symmetry and topology code of the self-assembly of crystal structures of CsnMk intermetallic compounds has been reconstructed from precursor metal clusters $$S_{3}^{0}$$ in the following form: primary chain $$S_{3}^{1}$$ → microlayer $$S_{3}^{2}$$ → microframework $$S_{3}^{3}$$ .