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

Abstract The combinatorial topological analysis and modeling of self-assembly of the K 78 In 160 - hP 238 (space group P -3 m 1, a = b = 17.211, c = 28.888 Å, V = 7410 Å 3 ) and K 8 In 11 - hR 114 (space group R -3 c , a = b \xa0= 10.021 Å, c = 50.891 Å, V = 4426 Å 3 ) crystal structures are performed by computer methods (the ToposPro software package). Icosahedra In 12 (with the -3 m symmetry) are the templates on which three-layer clusters K130\xa0= 0@12(In 12 )@30(In 12 K 18 )@86(K 20 In 66 ) with the diameter of 17 Å are formed. The two-layer cluster K66 formed on Friauf polyhedra K(K 4 In 12 ) (with 3 m symmetry) has a chemical composition of shells K@16(K 4 In 12 )@49(K 16 In 33 ) and a diameter of 14 Å. 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 In 12 clusters (with the -3 m symmetry), In 8 hexagonal bipyramids (with the 3 m 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 Å. The framework structure is formed by linking the three-layer B–A–B packages in the [001] direction. The cluster precursor K17 = 0@In 11 K 6 is installed for K 8 In 11 - hR 114 in the form of a triangular In 5 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.