Cluster Self-Organization of Intermetallic Systems: K66 and K130 Clusters for the Self-Assembly of the K78In160-hP238 Crystal Structure and K17 Clusters for the Self-Assembly of the K8In11-hR114 Crystal Structure

Abstract

The combinatorial topological analysis and modeling of self-assembly of the K78In160-hP238 (space group P-3m1, a = b = 17.211, c = 28.888 A, V = 7410 A3) and K8In11-hR114 (space group R-3c, a = b = 10.021 A, c = 50.891 A, V = 4426 A3) crystal structures are performed by computer methods (the ToposPro software package). Icosahedra In12 (with the -3m symmetry) are the templates on which three-layer clusters K130 = 0@12(In12)@30(In12K18)@86(K20In66) with the diameter of 17 A are formed. The two-layer cluster K66 formed on Friauf polyhedra K(K4In12) (with 3m symmetry) has a chemical composition of shells K@16(K4In12)@49(K16In33) and a diameter of 14 A. The K130 and K66 nanoclusters are framework-forming and involved in the formation of 2D layers A and B, respectively, thus forming a three-layer B–A–B package. The In12 clusters (with the -3m symmetry), In8 hexagonal bipyramids (with the 3m symmetry), and K spacer atoms are located in the voids of the layer of the K66 clusters. The three-layer package thickness corresponds to the value of the translation vector modulus c = 28.888 A. The framework structure is formed by linking the three-layer B–A–B packages in the [001] direction. The cluster precursor K17 = 0@In11K6 is installed for K8In11-hR114 in the form of a triangular In5 bipyramid on six faces of which In atoms are located with six bound potassium atoms. The microlayer is formed when the primary chains are bound in the (001) plane with a shift. The localization of the K spacer atoms takes place in the layer. The microframework of the structure is formed when the microlayers are bound with a shift.