Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra

• A centrosymmetric borate Pb2O[BO2(OH)] was synthesized and characterized.
• The crystalstructure, electronic band and density states was analyzed.
• The lone-pair electrons of Pb2+ were proved to be stereoactive.

The synthesis, structure, and characterization of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra are reported. Pb2O[BO2(OH)] crystallizes in monoclinic space group C2/m with a=12.725(7) Å, b=5.698(3) Å, c=7.344(4) Å, β=116.277(6)°. The electronic band structure and density of states of Pb2O[BO2(OH)] have been calculated via the density functional theory (DFT). Electron density difference calculation indicates that lone-pair electrons of Pb2+ cation should be stereoactive.

An indirect gap compound of Pb2O[BO2(OH)] with 2D inorganic layers motif based on OPb4 tetrahedra has been synthesized and full characterized by crystallographic, IR, TG, UV–vis-NIR Diffuse Reflectance, and theoretical calculations.Figure optionsDownload as PowerPoint slide