Crystal and band structure of a layered bismuth oxalate: (C₃N₂H₁₂)[Bi(C₂O₄)_2.5]·H₂O

Abstract

A 2-D oxalate-containing bismuth(III) compound of formula (C₃N₂H₁₂)[Bi(C₂O₄)_2.5]·H₂O has been hydrothermally synthesized and characterized by single crystal X-ray diffraction. The Bi atoms and oxalate units form a 2-D layered structure with a 12-membered aperture. The crystal band structure, calculated by the DFT method, shows that the title compound is an insulator with a band gap of 3.19 eV, a value consistent with the experimental value of 3.29 eV.

Keywords:

• Bismuth
• Oxalate ligand
• Crystal structure
• Band structure

Acknowledgments

This work was supported by the Natural Science Foundation of Fujian Province (Project No. K02028) and the Foundation of Education Committee of Fujian Province (Project No. JB04049).