[GaF(H2O)][IO3F]: a promising NLO material obtained by anisotropic polycation substitution

Qian-Ming Huang; Chun-Li Hu; Bing-Ping Yang; Zhi Fang; Yuan Lin; Jin Chen; Bing-Xuan Li; Jiang-Gao Mao

doi:10.1039/d1sc01401c

[GaF(H₂O)][IO₃F]: a promising NLO material obtained by anisotropic polycation substitution

Chem Sci. 2021 Jun 9;12(27):9333-9338. doi: 10.1039/d1sc01401c. eCollection 2021 Jul 14.

Authors

Qian-Ming Huang^{1

2}, Chun-Li Hu¹, Bing-Ping Yang¹, Zhi Fang¹, Yuan Lin¹, Jin Chen^{1

2}, Bing-Xuan Li¹, Jiang-Gao Mao^{1

2}

Affiliations

¹ State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences Fuzhou 350002 P. R. China ybp@fjirsm.ac.cn mjg@fjirsm.ac.cn.
² University of Chinese Academy of Sciences Beijing 100049 China.

Abstract

A novel salt-inclusion fluoroiodate [GaF(H₂O)][IO₃F] derived from CsIO₂F₂ was ingeniously obtained through anisotropic polycation substitution. Because the catenulate [GaF(H₂O)]²⁺ framework serves as a template for the favorable assembly of the polar [IO₃F]^2- groups and contributes to the nonlinear coefficient, [GaF(H₂O)][IO₃F] exhibits a greatly improved second-harmonic generation (SHG) effect of 10 times that of KH₂PO₄ (KDP) and a considerable band gap of 4.34 eV compared to the parent compound CsIO₂F₂ (3 × KDP, 4.5 eV). Particularly, to the best of our knowledge, [GaF(H₂O)][IO₃F] has the largest laser-induced damage threshold (LDT) of 140 × AgGgS₂ of the reported iodates. All these results signify that [GaF(H₂O)][IO₃F] is a promising nonlinear optical (NLO) crystal. This work also proposes that anisotropic polycation substitution is an effective approach to optimize the SHG effect and develop excellent NLO materials.