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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| Authors: | Dr. Qi Wei Dr. Chao He Kui Wang Xiao-Fang Duan Prof. Xing-Tao An Dr. Jin-Hua Li Prof. Guo-Ming Wang |
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| Affiliation: | 1. College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong, 266071 P.R. China;2. College of Science, Hebei University of Science and Technology, Shijiazhuang, Hebei, 050018 P.R. China |
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| Abstract: | 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. |
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| Keywords: | nonlinear optics stereochemically active lone pairs structure–activity relationships structure elucidation sulfates |
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