Polar Bismuth Selenite Iodate Oxide BiSeIO6 with Three Types of Lone Pair Cations in One Structure

Lei Geng; Wenfei Li; Baozhu Zhu; Shihua Ma; Baotong Liu; Kaiyue Jiang; Hongyan Lu; Changyu Meng

doi:10.1021/acs.inorgchem.2c04323

Polar Bismuth Selenite Iodate Oxide BiSeIO₆ with Three Types of Lone Pair Cations in One Structure

Inorg Chem. 2023 Feb 13;62(6):2887-2893. doi: 10.1021/acs.inorgchem.2c04323. Epub 2023 Jan 27.

Authors

Lei Geng¹, Wenfei Li¹, Baozhu Zhu¹, Shihua Ma¹, Baotong Liu¹, Kaiyue Jiang¹, Hongyan Lu¹, Changyu Meng²

Affiliations

¹ School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China.
² Guangxi Key Laboratory of Agricultural Resources, Chemistry, and Biotechnology, Department of Chemistry and Food Science, Yulin Normal University, Yulin 537000, China.

PMID: 36706327
DOI: 10.1021/acs.inorgchem.2c04323

Abstract

Novel bismuth selenite iodate oxide BiSeIO₆ was synthesized in a mild hydrothermal condition. BiSeIO₆ was crystallized in the polar space group Pna2₁ of an orthorhombic system. The crystal structure features a three-dimensional framework composed of three types of lone pair cations with distorted BiO₇ polyhedra, SeO₃ pyramids, and IO₃ pyramids in one structure. Interestingly, BiSeIO₆ exhibits a strong and phase-matchable second-harmonic generation (SHG) of ∼6 times that of KH₂PO₄ (KDP). Dipole moment analysis shows that all three local acentric groups of BiO₇, SeO₃, and IO₃ cooperatively contribute to the large macroscopic polarization and thereby strong SHG efficiency of BiSeIO₆. In addition, BiSeIO₆ has a broad transparency range from 0.35 to 11 μm, indicating its promising nonlinear optical applications from visible to mid-infrared bands.