Cluster Self-Organization of Intermetallic Systems: Cluster-Precursors K13, K11, K4, and K3 for the Self-Assembly of Crystal Structures Ce56Ni24Si44-mS124 and Ba10La2Si12-oP48

IF 0.8 4区材料科学 Q4 MATERIALS SCIENCE, CERAMICS

Glass Physics and Chemistry Pub Date : 2024-07-02 DOI:10.1134/s1087659624600066

V. Ya. Shevchenko, G. D. Ilyushin

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Abstract

Using computer methods (the ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of crystal structures of Ce₅₆Ni₂₄Si₄₄-mS124 (a = 34.08 Å, b = 4.245 Å, c = 21.37 Å, β = 113.52(3)°, V = 2835.14 Å³, C12/m1) and Ba₁₀La₂Si₁₂-oP48 (a = 17.144 Å, b = 4.876 Å, c = 17.910 Å, V = 1497.46 Å³, Pnma) are carried out. For the crystal structure of Ce₅₆Ni₂₄Si₄₄-mS124, 5511 variants of the cluster representation of the 3D atomic network are established with the number of structural units 5 (28 variants), 6 (943 variants), 7 (2316 variants), 8 (1704), and 9 (520 variants). The variant of the self-assembly of a crystal structure from the packing components of three types of cluster-precursors K13 = 0@13(Ce₆CeNi₂Si₄), K4 = 0@4(Ce₂NiSi), and K3 = 0@3(CeNiSi), as well as Si spacer atoms, is considered. For the crystal structure of Ba₁₀La₂Si₁₂-oP48, 21 variants of the cluster representation of the 3D atomic network with the number of structural units of 2 and 3 are established. The variant of self-assembly of the crystal structure with the participation of cluster-precursors forming the packing K11 = 0@11(Ba5LaSi5) and Si spacer atoms is considered. The symmetry and topological code of the processes of self-assembly of 3D structures from cluster-precursors is reconstructed in the following form: primary chain → layer → framework.

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金属间体系的团簇自组织：用于晶体结构 Ce56Ni24Si44-mS124 和 Ba10La2Si12-oP48 自组装的簇前体 K13、K11、K4 和 K3

摘要利用计算机方法（ToposPro 软件包），对 Ce56Ni24Si44-mS124 晶体结构的自组装进行了组合拓扑分析和建模（a = 34.08 Å, b = 4.245 Å, c = 21.37 Å, β = 113.52(3)°, V = 2835.14 Å3, C12/m1) 和 Ba10La2Si12-oP48 (a = 17.144 Å, b = 4.876 Å, c = 17.910 Å, V = 1497.46 Å3, Pnma) 的晶体结构进行了组合拓扑分析和建模。在 Ce56Ni24Si44-mS124 晶体结构中，建立了 5511 个三维原子网络簇表示的变体，结构单元数分别为 5（28 个变体）、6（943 个变体）、7（2316 个变体）、8（1704 个）和 9（520 个变体）。研究考虑了由三种簇状前驱体 K13 = 0@13（Ce6CeNi2Si4）、K4 = 0@4（Ce2NiSi）和 K3 = 0@3（CeNiSi）以及硅间隔原子的堆积成分自组装晶体结构的变体。对于 Ba10La2Si12-oP48 晶体结构，建立了 21 种结构单元数为 2 和 3 的三维原子网络簇表示变体。考虑了晶体结构的自组装变体，其中有形成 K11 = 0@11(Ba5LaSi5)和硅间隔原子堆积的团簇前驱体的参与。簇状前驱体自组装三维结构过程的对称性和拓扑代码以如下形式重构：主链 → 层 → 框架。

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来源期刊

Glass Physics and Chemistry 工程技术-材料科学：硅酸盐

CiteScore

1.20

自引率

14.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Glass Physics and Chemistry presents results of research on the inorganic and physical chemistry of glass, ceramics, nanoparticles, nanocomposites, and high-temperature oxides and coatings. The journal welcomes manuscripts from all countries in the English or Russian language.

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