A Series of Organic-Inorganic Hybrid Compounds [(C2H5)4N]InCl4- xBrx (x = 0, 2, 4): Synthesis, Crystal Structure, and Nonlinear Optical Properties

Xian Liu; Wenli Xu; Siran Xu; Xin Yu; Yuqing Deng; Xiaohui Wu; Fei Liang; Qi Wu

doi:10.1021/acs.inorgchem.0c00508

A Series of Organic-Inorganic Hybrid Compounds [(C₂H₅)₄N]InCl_{4- x}Br_x (x = 0, 2, 4): Synthesis, Crystal Structure, and Nonlinear Optical Properties

Inorg Chem. 2020 Apr 20;59(8):5721-5727. doi: 10.1021/acs.inorgchem.0c00508. Epub 2020 Apr 1.

Authors

Xian Liu¹, Wenli Xu¹, Siran Xu¹, Xin Yu¹, Yuqing Deng¹, Xiaohui Wu², Fei Liang³, Qi Wu¹

Affiliations

¹ College of Chemistry and Chemical Engineering, Hubei Normal University, Huangshi 435002, People's Republic of China.
² Henan Key Laboratory of Rare Earth Functional Materials, Zhoukou Normal University, Zhoukou 466001, People's Republic of China.
³ State Key Laboratory of Crystal Materials and Institute of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China.

PMID: 32233404
DOI: 10.1021/acs.inorgchem.0c00508

Abstract

A series of noncentrosymmetric (NCS) tetraethylammonium tetrahalide indium hybrids, [(C₂H₅)₄N]InCl_4-xBr_x (x = 0, 2, 4), was synthesized by a hydrothermal reaction. Their structures, thermal properties, and linear and nonlinear optical properties were identified. The crystals belong to an isomorphic hexagonal system and feature zero-dimensional structures containing isolated distorted InCl_4-xBr_x^- tetrahedra with [N(C₂H₅)₄]⁺ cations inserted as charge balance. On the basis of the powder second harmonic generation, the SHG levels of [(C₂H₅)₄N]InCl_4-xBr_x (x = 0, 2, 4) were estimated to be approximately 0.5, 0.7, 0.8 × KDP, respectively. The relationship between halogen composition and band gap, optical anisotropy, and frequency doubling effects were evaluated by first-principles calculations, thus suggesting that halogen regulation favors the design of new organic-inorganic hybrid halides with excellent performances for many optoelectronic applications.