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

Abstract

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 M4, forming packets in the Na3Bi-hP8, Na2Bi2-tP4, and Na2Sb2-mP16 crystal structures; tetrahedral metal clusters M4 and spacers for the Na2(Au4)-cF24 and Ba2(Na4)-hP12 framework structures; octahedral clusters M6 for the Na4Au2-tI12 structure; octahedral M6 and tetrahedral M4 metal clusters for the Na2(Na4)(Ba6)-cF96 and Au2(In4)(Na6)-cF96 structures; and icosahedral metal clusters M13 for the Na(Zn13)-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 $$S_{3}^{3}$$ .