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 Na_kM_n 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 Na_kM_n 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 \(S_{3}^{3}\).

中文翻译：

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金属间化合物Na k M n（М= K，Cs，Ba，Ag，Pt，Au，Zn，Bi，Sb）：几何和拓扑分析，团簇前体和晶体结构的自组装

摘要

已经进行了几何和拓扑分析，并且在Na –M（M = K，Cs，Ba，Ag，Pt，Au，Zn，Bi，Sb）系统中形成的金属间化合物的晶体结构的自组装已经完成。使用计算机方法（ToposPro软件）进行模拟。晶体结构的Na _k M _n前体金属簇是基于簇结构中的结构图分解算法和以节点形式对应于簇中心的图形形式构造该结构的基本网而确定的。四面体金属簇M ₄在Na ₃ Bi- hP 8，Na ₂ Bi中形成包₂ - tP的4，和Na ₂ Sb的₂ -的mP 16层的晶体结构; 四面体金属簇M ₄和Na ₂（Au ₄）-cF 24和Ba ₂（Na ₄）-hP 12骨架结构的间隔基；Na ₄ Au ₂ - tI 12结构的八面体簇M ₆；Na ₂（Na ₄）（Ba ₆）的八面体M ₆和四面体M ₄金属簇）-cF 96和Au ₂（In ₄）（Na ₆）-cF 96结构; 发现具有Na（Zn ₁₃）-cF 116结构的二十面体金属簇M ₁₃。从前体金属簇\（S_ {3} ^ {0} \）以以下形式重构了Na _k M _n金属间化合物的晶体结构自组装的对称性和拓扑代码：主链\（S_ { 3} ^ {1} \） →微层\（S_ {3} ^ {2} \） →微框架\（S_ {3} ^ {3} \）。