Abstract Herein, a noncentrosymmetric sulfate Rb2Mg2(SO4)3 was synthesized by high-temperature solid-state reaction, and its single-crystal was grown by spontaneous crystallization technique. Single-crystal X-ray diffraction indicates that Rb2Mg2(SO4)3 features a three-dimensional framework constituted by corner-sharing MgO6 octahedra and SO4 tetrahedra. Optical characterizations suggest that Rb2Mg2(SO4)3 is transparent down to 200 nm and exhibits a moderate second-order nonlinear-optical response. Electronic band structure and density of state calculations were performed to elucidate the optical origin. Furthermore, the title compound has good thermal stability up to 1133 K.

中文翻译：

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非中心对称硫酸盐的合成、表征和理论分析

摘要 本文采用高温固相反应合成了非中心对称硫酸盐Rb2Mg2(SO4)3，并采用自发结晶技术生长了单晶。单晶X射线衍射表明Rb2Mg2(SO4)3具有由共角MgO6八面体和SO4四面体构成的三维骨架。光学特性表明，Rb2Mg2(SO4)3 在低至 200 nm 的范围内是透明的，并表现出中等的二阶非线性光学响应。进行电子能带结构和态密度计算以阐明光学起源。此外，标题化合物在高达 1133 K 时具有良好的热稳定性。