A series of new pentanary inorganic supramolecular sulfides (A₃X)[MB₁₂(MS₄)₃] (A = K, Cs; X = Cl, Br, I; M = Ga, In, Gd) have been synthesized using high-temperature solid-state reactions. They crystallize in the noncentrosymmetric hexagonal space group P6₃22. Their structures feature a MS₄ tetrahedra saturated B₁₂ icosahedron, and the latter is also alternately connected with a MS₆ octahedron via face sharing to form a chain. [(A₃X)²⁺]_n polycationic chains fill in the 1D channels of the 3D open-framework {[MB₁₂(MS₄)₃]²⁻}_n. A discussion about their structural chemistry is also presented. Their second-order nonlinear optical (NLO) properties are calculated using Material Studio software, and the results show that this series of thioborates show tunable NLO properties.

中文翻译：

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具有B ₁₂ S ₁₂团簇的一系列五价无机超分子硫化物（A ₃ X）[MB ₁₂（MS ₄）₃ ]（A = K，Cs; X = Cl，Br，I; M = Ga，In，Gd）

合成了一系列新的五元无机超分子硫化物（A ₃ X）[MB ₁₂（MS ₄）₃ ]（A = K，Cs; X = Cl，Br，I; M = Ga，In，Gd）固相反应。它们在非中心对称六边形空间群P 6 ₃ 22中结晶。它们的结构具有MS ₄四面体饱和B ₁₂二十面体的特征，后者也通过面共享与MS ₆八面体交替连接以形成链。[（A ₃ X）²⁺ ] _n多阳离子链填充3D开放框架{[MB ₁₂（MS ₄）₃ ] ^2- } _n的1D通道中。还讨论了它们的结构化学。使用Material Studio软件计算了它们的二阶非线性光学（NLO）特性，结果表明该系列的硫代硼酸盐具有可调谐的NLO特性。