Abstract
By the introduction of Rb+ with large ionic radius and rigid SiO4 unit into borate, a noncentrosymmetric crystal, RbBSi2O6 polymorph has been obtained. Its structure was determined by single crystal X-ray diffraction technique, and it can be described as a three dimensional (3D) framework constructed by the Si/BO4 tetrahedra via corner-sharing O atoms, the Rb atoms reside in the tunnels and large cavities of the 3D framework. In addition, the optical properties of RbBSi2O6 and CsBSi2O6, including IR spectra, UV–Vis–NIR diffuse reflectance spectra, have been reported in this work. Both RbBSi2O6 and CsBSi2O6 reveal short deep ultraviolet (UV) cutoff edges (below 180 nm and 185 nm, respectively), so they may have potential application in deep UV fields. Furthermore, the first-principle theoretical studies on band structure and density of states have also been performed for RbBSi2O6.
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