Rb2SeOCl4·H2O: a polar material among the alkali metal selenite halides with a strong SHG response

Qi Wu; Hongming Liu; Lei Kang; Zheshuai Lin; Xianggao Meng; Xingguo Chen; Jingui Qin

doi:10.1039/C6DT02608G

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Rb₂SeOCl₄·H₂O: a polar material among the alkali metal selenite halides with a strong SHG response†

Qi Wu,‡^ab Hongming Liu,‡^a Lei Kang,^c Zheshuai Lin,*^c Xianggao Meng,^d Xingguo Chen^a and Jingui Qin*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry, Wuhan University, Wuhan 430072, China
E-mail: jgqin@whu.edu.cn

^b Department of Chemistry, Hubei Normal University, Huangshi 435002, China

^c Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China
E-mail: zslin@mail.ipc.ac.cn

^d Department of Chemistry, Central China Normal University, Wuhan 430079, China

Abstract

An alkali metal selenite chloride, Rb₂SeOCl₄·H₂O, has been hydrothermally synthesized and structurally characterized. It is the first example of an alkali metal selenite halide in the literature. The compound crystallizes in the noncentrosymmetric (NCS) space group, Cmc21(36), of the orthorhombic system with a = 10.342(3) Å, b = 10.124(3) Å, c = 9.158(3) Å, and α = β = γ = 90°. The anionic [SeOCl₄]²⁻ groups are arranged in the crystal in nearly the same direction, giving rise to a relatively large macroscopic dipole moment, causing the compound to display second harmonic generation (SHG) eight times as strong as that of KDP, measured using the Kurtz–Perry method on powders. First-principle density functional theory (DFT) calculations were carried out to interpret the relationship between the crystal structure and properties.

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Article information

DOI: https://doi.org/10.1039/C6DT02608G
Article type: Paper
Submitted: 30 Jun 2016
Accepted: 10 Oct 2016
First published: 10 Oct 2016

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Dalton Trans., 2016,45, 17723-17728

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Rb₂SeOCl₄·H₂O: a polar material among the alkali metal selenite halides with a strong SHG response

Q. Wu, H. Liu, L. Kang, Z. Lin, X. Meng, X. Chen and J. Qin, Dalton Trans., 2016, 45, 17723 DOI: 10.1039/C6DT02608G

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