Structural Chemistry of Intermetallic Compounds: Geometric and Topological Analysis, Icosahedral Cluster Precursors K45 = Hg@Hg12@Cs12Hg20 and K81 = Hg@Hg12@Hg32@Hg36, as Well as the Self-Assembly of Crystal Structures Cs6Hg40–cP46 and Cs12Hg162–cI174

Autor: Shevchenko, V. Ya., Blatov, V. A., Ilyushin, G. D.
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Zdroj: Glass Physics & Chemistry; Dec2022, Vol. 48 Issue 6, p461-467, 7p
Abstrakt: With the help of computer methods (software package ToposPro), geometric and topological analysis and modeling of the self-assembly of crystal structures of intermetallic compounds Cs6Hg40-cP46, a = 10.913 Å, Pm-3n and Cs12Hg162-cI174, a = 16.557 Å, and Im-3 are carried out. The precursor metal clusters are determined using an algorithm for decomposing structural graphs into cluster structures and by constructing a basic grid of the structure in the form of a graph whose nodes correspond to the position of the centers of the precursor clusters . In the crystal structure Cs6Hg40-cP46, two-layer icosahedral clusters K45 = Hg@Hg12@Cs12Hg20 are established, and for the crystal structure Cs12Hg162-cI174, three-layer icosahedral clusters K81= Hg@Hg12@Hg32@Hg36 are defined with symmetry g = m-3 and Cs-spacers. The symmetry and topological code of the processes of self-assembly of crystal structures of intermetallic compounds from precursors is reconstructed in the following form: chain → microlayer → microframework . [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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