Han, Shan-Shan, Yao, Wen-Dong, Yu, Su-Xin, Sun, Yueling, Gong, Anhua, and Guo, Sheng-Ping
A series of pentanary chalcogenoborates (A3X)[InB12(InQ4)3] (A = K, Rb, Cs; X = Cl, Br, I; Q = S, Se) were obtained by high-temperature solid-state reactions. These salt-inclusion chalcogenides crystallize in the hexagonal space group P6322, a type of Kleinman-forbidden noncentrosymmetric structure. Their structures feature a [InB12(InQ4)3] open framework built by InQ6octahedra and InQ4tetrahedra consolidated B12cluster, which accomodates octahedral cavities for XA6units. They are second-harmonic generation active, and their optical properties were studied experimentally and theoretically. This work can evoke more interest in chalcogenoborate-based second-order nonlinear optical materials.