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Penta-zirconium copper tribismuth.

Agnieszka Balinska¹, Ivan Tarasiuk, Volodymyr Pavlyuk

¹Institute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz University, al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.

Acta Crystallographica. Section E, Structure Reports Online

|October 11, 2013

Summary

The study reveals the crystal structure of penta-zirconium copper tribismuth (Zr5CuBi3), detailing atomic arrangements and coordination numbers. Metallic bonding is confirmed through interatomic distance analysis and electronic structure calculations.

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Area of Science:

Solid-state chemistry
Crystallography
Materials science

Background:

Understanding the crystal structure of intermetallic compounds is crucial for predicting their properties.
Zirconium-copper-bismuth alloys represent a class of materials with potential applications in various technological fields.

Purpose of the Study:

To determine the crystal structure of penta-zirconium copper tribismuth (Zr5CuBi3).
To analyze the coordination environments of the constituent atoms (Zr, Cu, Bi).
To investigate the nature of chemical bonding within the compound.

Main Methods:

Single-crystal X-ray diffraction was used to determine the crystal structure.
Analysis of interatomic distances and coordination numbers.
Electronic structure calculations were performed to confirm bonding type.

Main Results:

Zr5CuBi3 crystallizes in the hexagonal Hf5CuSn3 structure type.
The asymmetric unit comprises two distinct zirconium sites, one copper site, and one bismuth site.
Bismuth atoms exhibit a coordination number of 9, Zr1 atoms have a coordination number of 11, Zr2 atoms have a coordination number of 14, and copper atoms are in an eight-vertex polyhedron.

Conclusions:

The detailed crystallographic analysis provides a foundation for understanding the physical and chemical properties of Zr5CuBi3.
The coordination environments of the atoms are characterized, offering insights into packing and bonding.
Metallic bonding is confirmed, suggesting potential for conductivity and other metallic characteristics.