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Intermetallic Compounds Li k M n ( M = Ag, Au, Pt, Pd, Ir, Rh): Geometrical and Topological Analysis, Tetrahedral Cluster Precursors, and Self-Assembly of Crystal Structures
Crystallography Reports ( IF 0.7 ) Pub Date : 2020-04-07 , DOI: 10.1134/s106377452002011x
G. D. Ilyushin

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


中文翻译:

金属间化合物Li k M n(M = Ag,Au,Pt,Pd,Ir,Rh):几何和拓扑分析,四面体簇前体以及晶体结构的自组装

摘要

已经进行了组合和拓扑分析,并且使用计算机方法(TOPOS)模拟了在Li –MM = Ag,Au,Pt,Pd,Ir,Rh)系统中形成的金属间化合物的晶体结构的自组装。程序包)。Li k M n前体金属簇是基于簇结构中的图扩展算法以及以图形式构建基本2D和3D网络的算法确定的,其节点对应于簇中心。四面体金属簇M 4在(LiPd 3)(Pd 4-cF 32,(Li 2 Rh 2)(铑4) - OI 8,(李2的Pd 2)(钯4) -的mP 4,凫3 -厘泊4,李1.842.16 - CF 4,李2的Ag 2 - TI 8,李2的Pd 2 -厘泊2,李2的Rh 2 -的HP 2和Li 3 Pd的CF 16的晶体结构; 四面体金属簇M 4和Li 2(Pt 4-сF24框架结构;发现(Li 4)(Li 12 Ag 10-cI 52结构的两层簇0 @ М4 @ M 22 。从前体金属簇\(S_ {3} ^ {0} \)以以下形式完全重建了Li k M n金属间化合物的晶体结构的自组装对称性和拓扑代码:主链\(S_ {3} ^ {1} \) →微层\(S_ {3} ^ {2} \) →微框架\(S_ {3} ^ {3} \)
更新日期:2020-04-07
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