Cluster Self-Organization of Intermetallic Systems: Clusters-Precursors K15, K6, K5, and K4 for the Self-Assembly of Crystal Structures Pu31Rh20-tI204, Pu20Os12-tI32, (Pu4Co)2(Pu4)-tI28, (Ti4Ni)2(Bi4)-tI28, and Bi4-tI8

IF 0.8 4区材料科学 Q4 MATERIALS SCIENCE, CERAMICS Glass Physics and Chemistry Pub Date : 2023-12-27 DOI:10.1134/s1087659623600692

V. Ya. Shevchenko, G. D. Ilyushin

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Abstract

Using the ToposPro software package, a combinatorial-topological analysis and modeling of the self-assembly of the following crystal structures with space group I4/mcm are realized: Pu₃₁Rh₂₀-tI204: a = 11.076 Å, c = 36.933 Å, V = 4530.86 Å³, Pu₂₀Os₁₂-tI32: a = 10.882 Å, c = 5.665 Å, V = 670.8 Å³. (Pu₄Co)₂ (Pu₄)-tI28: a = 10.475 Å, c = 5.340 Å, V = 585.9Å³. (Ti₄Ni)₂(Bi4)-tI28: a = 10.554 Å, c = 4.814 Å, V = 536.2Å³, Bi₄-tI8: a = 8.518 Å, c = 4.164 Å, V = 302.15 Å³. For the crystal structure of Pu₃₁Rh₂₀-tI204, 113 variants of the cluster representation of the 3D atomic network with the following number of structural units are established: 4 (14 variants), 5 (61 variants), and 6 (38 variants). A variant of the self-assembly of the crystal structure with the participation of three types of framework-forming polyhedra is considered: K15 = Pu@14(Rh₂Pu₅)₂ with symmetry –42m, double pyramids K10 = (Rh@Pu₄)₂ with symmetry 4, and octahedra K6 = 0@8(Rh₂Pu₆) with symmetry mmm and spacers Rh. For the crystal structure of Pu₂₀Os₁₂-tI32, framework-forming pyramid-shaped polyhedra K5 = 0@OsPu₄ with symmetry 4, as well as spacers Pu and Os, are defined. For the crystal structure (Ti₄Ni)₂(Bi4), frame-forming pyramids K5 = 0@Ti₄Ni and tetrahedra K4 = 0@Bi₄) are defined. For the crystal structure (Pu₄Co)₂(Pu₄)-tI28, frame-forming pyramids K5 = 0@ Pu₄Co and tetrahedra K4 = 0@Pu₄ are defined. For the crystal structure of Bi₄-tI8, frame-forming tetrahedra K4 = 0@Bi₄ are defined. The symmetric and topological code of self-assembly processes of 3D structures is reconstructed from clusters-precursors in the following form: primary chain → layer → framework.

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金属间体系的簇自组织：用于自组装晶体结构 Pu31Rh20-tI204、Pu20Os12-tI32、(Pu4Co)2(Pu4)-tI28、(Ti4Ni)2(Bi4)-tI28 和 Bi4-tI8 的簇-前体 K15、K6、K5 和 K4

摘要利用 ToposPro 软件包，实现了空间群为 I4/mcm 的下列晶体结构的组合-拓扑分析和自组装建模：Pu31Rh20-tI204: a = 11.076 Å, c = 36.933 Å, V = 4530.86 Å3, Pu20Os12-tI32: a = 10.882 Å, c = 5.665 Å, V = 670.8 Å3. (Pu4Co)2 (Pu4)-tI28: a = 10.(Ti4Ni)2(Bi4)-tI28: a = 10.554 Å, c = 4.814 Å, V = 536.2 Å3, Bi4-tI8: a = 8.518 Å, c = 4.164 Å, V = 302.15 Å3.就 Pu31Rh20-tI204 晶体结构而言，三维原子网络的簇表示法有 113 个变体，其结构单元数目如下：4（14 个变体）、5（61 个变体）和 6（38 个变体）。考虑了三种框架形成多面体参与的晶体结构自组装变体：对称性为 -42m 的 K15 = Pu@14(Rh2Pu5)2，对称性为 4 的双金字塔 K10 = (Rh@Pu4)2，对称性为 mmm 的八面体 K6 = 0@8(Rh2Pu6)和间隔物 Rh。对于 Pu20Os12-tI32 晶体结构，定义了对称性为 4 的框架形成金字塔形多面体 K5 = 0@OsPu4，以及间隔物 Pu 和 Os。对于晶体结构 (Ti4Ni)2(Bi4)，定义了形成框架的金字塔形多面体 K5 = 0@Ti4Ni 和四面体 K4 = 0@Bi4）。对于 (Pu4Co)2(Pu4)-tI28 晶体结构，定义了框架形成金字塔 K5 = 0@ Pu4Co 和四面体 K4 = 0@Pu4。对于 Bi4-tI8 的晶体结构，定义了框架形成的四面体 K4 = 0@Bi4。三维结构自组装过程的对称和拓扑代码是按以下形式从簇-前驱体重建的：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.