Synthesis, characterization and theoretical calculation of a noncentrosymmetric compound, Cs0.92B0.92Si5.08O12

Publication date: December 2019Source: Journal of Physics and Chemistry of Solids, Volume 135Author(s): Kun Chai, Hongyi LiAbstractBy 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.Graphical abstractThe crystal structure of Cs0.92B0.92Si5.08O12 features a zeolite-related framework: the Si/BO4 polyhedra are linked via corner-sharing to construct a 3D framework, and the Cs atoms reside in the larger tunnels to balance the surplus charges.

Source: Journal of Physics and Chemistry of Solids - July 24, 2019 Category: Physics Source Type: research