Cluster Self-Organization of Intermetallic Systems: Cs6 and Cs4 Metal Clusters and Cs11O3 Metal–Oxygen Cluster for the Self-Assembly of the (Cs4)(Cs6)(Cs11O3) Crystal Structure

Abstract

A geometric and topological analysis of the Cs₂₁O₃ metal oxide with the minimal known oxygen content, which is formed from an oxygen-containing melt of metallic Cs, is performed. To identify clusters that are precursors of the crystal structures, special algorithms (ToposPro software package) for decomposing structural graphs into cluster substructures are used. The following precursor clusters involved in the self-assembly of the crystal structures are determined: Cs₁₁O₃ three-octahedral clusters; Cs₆ octahedral clusters; and Cs₄ tetrahedral clusters. The symmetry and topological code of the processes of self-assembly of crystal structures from precursor clusters is reconstructed in the following form: primary chain → microlayer → microframework.