Sb₅O₇I: Exploration of Ternary Antimony-Based Oxyhalide as a Nonlinear-Optical Material

Metal oxyhalides are attracting extensive interest for their enchanting structures and diverse properties. Herein, a ternary antimony oxyiodide, Sb₅O₇I with the new hexagonal noncentrosymmetric P6₃ structure is systematically surveyed by focusing on its nonlinear-optical (NLO) behavior. Its two-dimensional structure is constructed by {Sb₂[Sb₃O₇]}_∞⁺ layers separated by charge-balanced I^- anions. The second-harmonic-generation measurement result suggests that Sb₅O₇I is NLO-active, and the effect is assigned to the [SbO₃]^3- triangular pyramids' contribution. Sb₅O₇I shows a direct optical energy gap of 3.22 eV, which is the largest among all reported ternary oxyiodides. This work is the first investigation of ternary NLO Sb-based oxyhalides and enriches the study of metal oxyhalides as promising NLO materials.