Abstract
A combinatorial and topological analysis has been performed and self-assembly of the crystal structures of intermetallic compounds formed in the Li–M (M = Ag, Au, Pt, Pd, Ir, Rh) systems has been simulated using computer methods (the TOPOS program package). The LikMn precursor metal clusters are determined based on the algorithms of graph expansion in cluster structures and construction of basic 2D and 3D nets in the form of graphs, the nodes of which correspond to the cluster centers. The tetrahedral metal clusters M4, forming packets in the (LiPd3)(Pd4)-cF32, (Li2Rh2)(Rh4)-oI8, (Li2Pd2)(Pd4)-mP4, LiAu3-cP4, Li1.84Ag2.16-cF4, Li2Ag2-tI8, Li2Pd2-cP2, Li2Rh2-hP2, and Li3Pd-cF16 crystal structures; tetrahedral metal clusters M4 and spacer atoms for the Li2(Pt4)-сF24 framework structure; and two-layer clusters 0@М4@M22 for the (Li4)(Li12Ag10)-cI52 structure are found. The symmetry and topology code of self-assembly of the crystal structures of LikMn intermetallic compounds has been completely reconstructed from precursor metal clusters $$S_{3}^{0}$$ in the following form: primary chain $$S_{3}^{1}$$ → microlayer $$S_{3}^{2}$$ → microframework $$S_{3}^{3}$$.
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