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Hg3(SeO3)2(SO4): A UV Nonlinear Optical Mercury Selenite Sulfate Constructed by Neat [Hg6O8(SeO3)4]∞ Layers and SO4 Tetrahedra
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-05-31 , DOI: 10.1021/acs.inorgchem.3c00986 Jinxuan Ren 1 , Yuqi Chen 1 , Liying Ren 1 , Yuqiao Zhou 2 , Xuehua Dong 1 , Daojiang Gao 1 , Ling Huang 1 , Liling Cao 1 , Ning Ye 3
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-05-31 , DOI: 10.1021/acs.inorgchem.3c00986 Jinxuan Ren 1 , Yuqi Chen 1 , Liying Ren 1 , Yuqiao Zhou 2 , Xuehua Dong 1 , Daojiang Gao 1 , Ling Huang 1 , Liling Cao 1 , Ning Ye 3
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A novel mercury selenite sulfate named Hg3(SeO3)2(SO4) has been successfully synthesized under a mild hydrothermal method. Hg3(SeO3)2(SO4) crystallizes in a monoclinic space group P21 and features a unique three-dimensional (3D) frame structure formed by [Hg6O8(SeO3)4]∞ layers and SO4 tetrahedra, which enables it to exhibit a comprehensive performance of a moderate second-harmonic generation (SHG) response of approximately 1.3 times that of baseline KH2PO4 (KDP), a moderate birefringence (0.118@546 nm), and a wide band gap (4.70 eV), which indicates that it has potential for application as an ultraviolet (UV) nonlinear optical material. Detailed theoretical calculations show that the Hg2+-based polyhedra with large polarizability and deformability and the SeO3 groups with stereochemically active lone pair (SCALP) electrons are the main contributors to moderate optical properties.
中文翻译：
Hg3(SeO3)2(SO4)：由 [Hg6O8(SeO3)4]∞ 层和 SO4 四面体构成的紫外非线性光学亚硒酸盐硫酸汞
采用温和的水热法成功合成了一种新型亚硒酸盐硫酸汞Hg 3 (SeO 3 ) 2 (SO 4 )。Hg 3 (SeO 3 ) 2 (SO 4 ) 在单斜晶系空间群P 2 1中结晶，具有由 [Hg 6 O 8 (SeO 3 ) 4 ] ∞层和 SO 4形成的独特三维 (3D) 框架结构四面体结构，使其表现出中等二次谐波产生（SHG）响应约为基线KH 2 PO 4（KDP）1.3倍、中等双折射（0.118@546 nm）和宽频带的综合性能间隙（4.70 eV），表明它具有作为紫外（UV）非线性光学材料的应用潜力。详细的理论计算表明，具有大极化率和变形率的Hg 2+基多面体和具有立体化学活性孤对电子（SCALP）的SeO 3基团是适度光学性质的主要贡献者。
更新日期：2023-05-31
中文翻译：
Hg3(SeO3)2(SO4)：由 [Hg6O8(SeO3)4]∞ 层和 SO4 四面体构成的紫外非线性光学亚硒酸盐硫酸汞
采用温和的水热法成功合成了一种新型亚硒酸盐硫酸汞Hg 3 (SeO 3 ) 2 (SO 4 )。Hg 3 (SeO 3 ) 2 (SO 4 ) 在单斜晶系空间群P 2 1中结晶，具有由 [Hg 6 O 8 (SeO 3 ) 4 ] ∞层和 SO 4形成的独特三维 (3D) 框架结构四面体结构，使其表现出中等二次谐波产生（SHG）响应约为基线KH 2 PO 4（KDP）1.3倍、中等双折射（0.118@546 nm）和宽频带的综合性能间隙（4.70 eV），表明它具有作为紫外（UV）非线性光学材料的应用潜力。详细的理论计算表明，具有大极化率和变形率的Hg 2+基多面体和具有立体化学活性孤对电子（SCALP）的SeO 3基团是适度光学性质的主要贡献者。
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