Cluster Self-Organization of Intermetallic Systems: 124-Atom Cluster 0@12@32@80 and 44-Atom Cluster 0@12@32 for the Self-Assembly of Li48Na80Ga332-oF920 Crystal Structure

A combinatorial and topological analysis has been performed and self-assembly of the Li48Na80Ga332-oF920 crystal structure has been simulated (sp. gr. Fmmm, a = 24.666 angstrom, b = 15.974 angstrom, c = 45.271 angstrom, V = 17837 angstrom(3)) using computer methods (the TOPOS program package). It is found that there are 11827 versions of cluster representation of an atomic 3D net with the number of structural units from 4 to 14. Two framework-forming icosahedral clusters ico-K124 and ico-K44 are determined. The chemical composition of the shells of the three-layer 124-atom nanocluster ico-K124 is 0@12(Ga-12)@32(Li20Ga12)@80(Li4Na16Ga60), its diameter is 17 angstrom, and the symmetry is mmm. The chemical composition of the shells of the two-layer 44-atom nanocluster ico-K44 is 0@12(Ga-12)@32(Li20Ga12), its diameter is 11 angstrom, and the symmetry is 2/m. The symmetry and topology code of self-assembly of the crystal structure has been reconstructed from ico-K124 and ico-K44 nanocluster precursors in the following form: primary chain -> layer -> framework. Ga-7 clusters and dual chains of Ga atoms occupy 3D-framework voids.