Synthesis, characterization, and band structure analysis of copper borate Cu₃(BO₃)₂

ABSTRACT

Single crystal of Cu₃(BO₃)₂ has been prepared via high-temperature molten-salt method, and its structure has been determined by single-crystal X-ray diffraction analysis. Compound Cu₃(BO₃)₂, whose structure solution was complicated by non-merohedral twinning of two components, crystallizes in orthorhombic space group Pnnm with cell parameters a = 4.4607 (12), b = 5.4001 (15), and c = 8.302 (2) Å. The structure features a three-dimensional framework containing CuO₆ octahedra and BO₃ triangles, which are further interconnected via corner- or edge-sharing O atoms. In addition, band structure and density of states calculations have been done for title compound by the density functional theory method.

KEYWORDS:

• Molten-salt method
• crystal structure
• X-ray diffraction
• band structure

Funding

This work was financially supported by National Natural Science Foundation of China (No.21201056).