Abstract
By introducing SiO4 group into borate, we obtained a noncentrosymmetric compound, Cs0.92B0.92Si5.08O12. Using single crystal X-ray diffraction technology, we determined the structure of Cs0.92B0.92Si5.08O12, which can be described as a three dimensional (3D) framework composed of Si/BO4 tetrahedra via corner-sharing O atoms, and the Cs atoms reside in the large tunnels in its 3D frame. Structural comparisons between the title crystal and other reported cesium borosilicates, particularly CsBGe5O12 have been discussed in detail. In addition, the optical properties including IR and diffuse-reflectance spectra, as well as SHG measurement are also reported in this work. Moreover, the first-principle calculations were done to assist comprehending the origin of nonlinear optical property caused by electronic structure.
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