Intermetallic Compounds NakMn(\M =K, Cs, Ba, Ag, Pt, Au, Zn, Bi, Sb): Geometrical and Topological Analysis, Cluster Precursors, and Self-Assembly of Crystal Structures

A geometrical and topological analysis has been performed, and self-assembly of the crystal structures of intermetallic compounds formed in the Na-M (M = K, Cs, Ba, Ag, Pt, Au, Zn, Bi, Sb) systems has been simulated using computer methods (the ToposPro software). The NakMn precursor metal clusters of the crystal structures are determined based on the algorithms of structural-graph decomposition in cluster structures and construction of the basic net of the structure in the form of a graph whose nodes correspond to the cluster centers. The tetrahedral metal clusters M-4, forming packets in the Na3Bi-hP8, Na2Bi2-tP4, and Na2Sb2-mP16 crystal structures; tetrahedral metal clusters M-4 and spacers for the Na-2(Au-4)-cF24 and Ba-2(Na-4)-hP12 framework structures; octahedral clusters M-6 for the Na4Au2-tI12 structure; octahedral M-6 and tetrahedral M-4 metal clusters for the Na-2(Na-4)(Ba-6)-cF96 and Au-2(In-4)(Na-6)-cF96 structures; and icosahedral metal clusters M-13 for the Na(Zn-13)-cF116 structure are found. The symmetry and topology code of the self-assembly of crystal structures of NakMn intermetallic compounds has been reconstructed from precursor metal clusters S-3(0) in the following form: primary chain S-3(1) -> microlayer S-3(2) -> microframework S-3(3).