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 ų, Pu₂₀Os₁₂-tI32: a = 10.882 Å, c = 5.665 Å, V = 670.8 ų. (Pu₄Co)₂ (Pu₄)-tI28: a = 10.475 Å, c = 5.340 Å, V = 585.9ų. (Ti₄Ni)₂(Bi4)-tI28: a = 10.554 Å, c = 4.814 Å, V = 536.2ų, Bi₄-tI8: a = 8.518 Å, c = 4.164 Å, V = 302.15 ų. 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.

中文翻译：

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金属间体系的团簇自组织：用于晶体结构自组装的团簇前体 K15、K6、K5 和 K4 Pu31Rh20-tI204、Pu20Os12-tI32、(Pu4Co)2(Pu4)-tI28、(Ti4Ni)2( Bi4)-tI28 和 Bi4-tI8

摘要

使用ToposPro软件包，实现了以下空间群I 4/ mcm晶体结构的自组装组合拓扑分析和建模： Pu ₃₁ Rh ₂₀ - tI 204: a = 11.076 Å, c = 36.933 Å ，V = 4530.86 Å ³，Pu ₂₀ Os ₁₂ - tI 32 ：a = 10.882 Å，c = 5.665 Å，V = 670.8 Å ³。(Pu ₄ Co) ₂ (Pu ₄ )- tI 28 ：a = 10.475 Å，c = 5.340 Å，V = 585.9 Å ³。(Ti ₄ Ni) ₂ (Bi4)- tI 28: a = 10.554 Å, c = 4.814 Å, V = 536.2Å ³ , Bi ₄ - tI 8: a = 8.518 Å, c = 4.164 Å, V = 302.15 Å ³。_{对于 Pu 31} Rh ₂₀ - tI 204的晶体结构，建立了3D原子网络簇表示的 113 种变体，其结构单元数量如下：4（14 种变体）、5（61 种变体）和 6（ 38 种变体）。考虑了三种类型的框架形成多面体参与的晶体结构自组装变体：K 15 = Pu@14(Rh ₂ Pu ₅ ) ₂对称性 –42 m，双金字塔K 10 = ( Rh@Pu ₄ ) ₂具有对称性4，八面体K 6 = 0@8(Rh ₂ Pu ₆ ) 具有对称性mmm和间隔Rh。_{对于Pu 20} Os ₁₂ - tI 32的晶体结构，定义了具有对称性4的框架形成金字塔形多面体K 5 = 0@OsPu ₄以及间隔基Pu和Os。对于晶体结构(Ti ₄ Ni) ₂ (Bi4)，定义框架形成金字塔K 5 = 0@Ti ₄ Ni和四面体K 4 = 0@Bi _{4 )。}对于晶体结构（Pu ₄Co) ₂ (Pu ₄ )-tI 28，定义框架形成金字塔K 5 = 0@Pu ₄ Co和四面体K 4 = 0@Pu ₄。_{对于Bi 4} - tI 8的晶体结构，定义了框架形成四面体K 4 = 0@Bi _{4 。}3D结构自组装过程的对称和拓扑代码是由簇前体以以下形式重建的：主链→层→框架。