Linear and Nonlinear Optical Properties of Centrosymmetric Sb4O5SO4 and Noncentrosymmetric Sb4O4(SO4)(OH)2 Induced by Lone Pair Stereoactivity.
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 â¼1.2 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.
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01-internacional
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MEDLINE
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En
Ano de publicação:
2021
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Article