Structural Chemistry of Intermetallides: New Cluster Precursors K46 = 0@Hg6@Pu4Hg36 and K26 = 0@Pu4@Pu4Hg18 for the Crystal Structure of Pu56Hg352-cF408 and K17= Zr@Pu16 for the Crystal Structure of Zr4Pu112-tI116

Abstract

The combinatorial topological analysis and modeling of self-assembly of the Pu₅₆Hg₃₅₂-cF408 (a = 21.780 Å, V = 10331.75 ų, space group F-43m) and Zr₄Pu₁₁₂-tI116 ((a = b = 18.189 Å, c = 7.857 Å, V = 2599.86 ų, space group I4₁/a) crystal structures are performed by computer methods (the ToposPro software package). The method of complete decomposition of the 3D structure graph into cluster structures was used to determine the framework-forming nanoclusters. For Pu₅₆Hg₃₅₂-cF408, 88 variants of decomposition of the 3D structure graph with the number of clusters from 2 to 6 were determined. New two-layer nanoclusters K26 = 0@Pu₄@Pu₄Hg₁₈ and K46 = 0@Hg6@Pu₄Hg₃₆ with ‑43m symmetry were found to form a 3D packing. The framework voids contain Hg₄ tetrahedral clusters and Hg spacer atoms. For Zr₄Pu₁₁₂-tI116, framework-forming nanoclusters K17 = Zr@Pu16 with -4 symmetry are installed. The framework voids contain Pu₄ tetrahedra and Pu spacer atoms.