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Linear and Nonlinear Optical Properties of Centrosymmetric Sb4O5SO4 and Noncentrosymmetric Sb4O4(SO4)(OH)2 Induced by Lone Pair Stereoactivity.
Wei, Qi; Wang, Kui; He, Chao; Wei, Li; Li, Xiao-Fei; Zhang, Shuo; An, Xing-Tao; Li, Jin-Hua; Wang, Guo-Ming.
Afiliação
  • Wei Q; College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong 266071, P. R. China.
  • Wang K; College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong 266071, P. R. China.
  • He C; College of Science, Hebei University of Science and Technology Shijiazhuang, Hebei 050018, P. R. China.
  • Wei L; College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong 266071, P. R. China.
  • Li XF; College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong 266071, P. R. China.
  • Zhang S; College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong 266071, P. R. China.
  • An XT; College of Science, Hebei University of Science and Technology Shijiazhuang, Hebei 050018, P. R. China.
  • Li JH; College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong 266071, P. R. China.
  • Wang GM; College of Chemistry and Chemical Engineering, Qingdao University, Qingdao, Shandong 266071, P. R. China.
Inorg Chem ; 60(15): 11648-11654, 2021 Aug 02.
Article em En | MEDLINE | ID: mdl-34289301
ABSTRACT
Introducing stereochemically active lone-pair Sb3+ cations into sulfates, two three-dimensional (3D) antimony-sulfates, Sb4O5SO4 (1) and Sb4O(SO4)(OH)2 (2), were achieved under moderate hydrothermal conditions. Both structures are constructed by tetranuclear-{Sb4}-clusters-based layers and SO4 tetrahedra. However, owing to the different packing patterns of the layers, they display different characteristics 1 exhibits a centrosymmetric structure while 2 possesses a noncentrosymmetric structure. UV-vis spectra show that they possess wide band gaps. Sb4O(SO4)(OH)2 is nonlinear optical (NLO) active with a second-harmonic generation (SHG) response of ∼1.2 times of KH2PO4, together with the phase-matchable capacity, endowing it a promising UV NLO material. The first-principle calculations were performed to elucidate the structure-property relationships. The results indicate that the lone pair stereoactivity of Sb3+ provides the large contribution to the macroscopic SHG effect.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article