Cluster Self-Organization of Intermetallic Systems: Cluster Precursors K4, K5, and K9 for the Self-Assembly of Zr72P36-oS108, Zr18Ni22-tI40, and Zr4Ni4-oS8 Crystal Structures

V. Ya. Shevchenko; Шевченко В. Я.; G. D. Ilyushin; Илюшин Г. Д.

doi:10.31857/S0132665123600024

Cluster Self-Organization of Intermetallic Systems: Cluster Precursors K4, K5, and K9 for the Self-Assembly of Zr72P36-oS108, Zr18Ni22-tI40, and Zr4Ni4-oS8 Crystal Structures

作者: Shevchenko V.Y.¹, Ilyushin G.D.²
隶属关系:
1. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences
2. Federal Research Center “Crystallography and Photonics”
期: 卷 49, 编号 3 (2023)
页面: 235-246
栏目: Articles
URL: https://rjonco.com/0132-6651/article/view/663234
DOI: https://doi.org/10.31857/S0132665123600024
EDN: https://elibrary.ru/SPXLRW
ID: 663234

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详细

Using computer methods (ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of Zr72P36-oS108 (a = 29.509 Å, b = 19.063 Å, c = 3.607 Å, V = 2029.49 Å3, Cmmm), Zr18Ni22-tI40 (a = b = 9.880 Å, c = 6.610 Å, V = 645.23 Å3, I4/m, and Zr4Ni4-oS8 (a = 3.271 Å, b = 9.931 Å, c = 4.107 Å, V = 133.43 Å3, Cmcm) crystal structures are carried out. For the crystal structure of Zr72P36-oS108, 40 variants of the cluster representation of the 3D atomic net with the number of structural units 5, 6, and 7 are established. Structural units in the form of a pyramid K5 = 0@PZr4, tetrahedron K4 = 0@Zr4, and supratetrahedron K9 = Zr(Zr4P4) of four connected tetrahedra. For the crystal structure of Zr18Ni22-tI40 also defined supratetrahedra K9 = Ni(Zr4Ni4) are defined. For the crystal structure of Zr4Ni4-oS8, the tetrahedral cluster precursor K4 = Zr2Ni2 is defined. 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.

关键词

Zr72P36-oS108, Zr18Ni22-tI40, Zr4Ni4-oS8, self-assembly of a crystal structure, cluster precursors, tetrahedra K4 = 0@Zr4, tetrahedra K4 = 0@Zr2Ni2, pyramids K5 = 0@PZr4, supratetrahedra K9 = Zr(Zr4P4), supratetrahedra K9 = Ni(Zr4Ni4)

作者简介

V. Shevchenko

Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences

Email: shevchenko@isc.nw.ru
199034, St. Petersburg, Russia

G. Ilyushin

Federal Research Center “Crystallography and Photonics”

编辑信件的主要联系方式.
Email: gdilyushin@gmail.com
119333, Moscow, Russia

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