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A novel salt-inclusion fluoroiodate [GaF(H 2 O)][IO 3 F] derived from CsIO 2 F 2 was ingeniously obtained through anisotropic polycation substitution. Because the catenulate [GaF(H 2 O)] 2+ framework serves as a template for the favorable assembly of the polar [IO 3 F] 2- groups and contributes to the nonlinear coefficient, [GaF(H 2 O)][IO 3 F] exhibits a greatly improved second-harmonic generation (SHG) effect of 10 times that of KH 2 PO 4 (KDP) and a considerable band gap of 4.34 eV compared to the parent compound CsIO 2 F 2 (3 × KDP, 4.5 eV). Particularly, to the best of our knowledge, [GaF(H 2 O)][IO 3 F] has the largest laser-induced damage threshold (LDT) of 140 × AgGgS 2 of the reported iodates. All these results signify that [GaF(H 2 O)][IO 3 F] 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., Competing Interests: The authors declare no competing financial interest., (This journal is © The Royal Society of Chemistry.)