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Abstract A large nonlinear optical (NLO) coefficient and a wide band gap are two crucial but contradictory parameters that are difficult to achieve simultaneously in a single infrared (IR) NLO compound. A salt‐inclusion chalcogenide (SIC), LiLiCs 2 ClGa 3 S 6 ( 1 ), was prepared that presents a nanosized tunnel framework constructed from monotype chalcogenide tetrahedra. Highly oriented covalent GaS 4 tetrahedra in the host lead to a moderate second harmonic generation response (0.7 AgGaS 2 ), and ionic guests effectively broaden the band gap to the widest value (4.18 eV) among all IR NLO chalcogenides, thereby achieving a remarkable balance between NLO efficiency and band gap.
Liu et al. (Sat,) studied this question.