Sb6O7(SO4)2: A Promising Ultraviolet Nonlinear Optical Material with an Enhanced Second‐Harmonic‐Generation Response Activated by SbIII Lone‐Pair Stereoactivity

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The stereochemical activity of lone pairs (SCALP) in a cation favors the formation of acentric materials and can enhance the second‐harmonic‐generation (SHG) response and/or the birefringence. By introducing functional SbIII into sulfates, an anhydrous sulfate of Sb6O7(SO4)2 (1) is explored. Sb3+ cations are in seesaw configurations and in‐phase aligned in a 3D asymmetric dense structure. Compound 1 exhibits an enhanced phase‐matching SHG response, a moderate birefringence, a wide transparency window, and considerable environmental stabilities, which result in it being a promising UV nonlinear optical (NLO) material. Theoretical studies reveal that the stereoactive lone pairs on Sb3+ cations make the predominant contribution to the SHG effect. This work will attract more interest from scientists for research into SCALP‐cation‐based NLO materials.