A new noncentrosymmetric vanadoborate: synthesis, crystal structure and characterization of K2SrVB5O12

Dalton Trans. 2012 Aug 14;41(30):9202-8. doi: 10.1039/c2dt30608e. Epub 2012 Jun 22.

Abstract

A new noncentrosymmetric vanadoborate compound, K(2)SrVB(5)O(12), is synthesized by the high temperature solution method. It crystallizes in the monoclinic space group P2(1) (no. 4) with lattice constants a = 6.618(3) Å, b = 8.378(4) Å, c = 9.974(5) Å, β = 99.789(6)°, Z = 2. The structure consists of vanadoborate anionic layers with K(+) and Sr(2+) cations filling the void spaces via electrostatic interactions to form the three-dimensional network. The TG-DSC curves and the UV-Vis-NIR diffuse reflectance spectrum were measured. Band structures and density of states were calculated. The powder second harmonic generation (SHG) effect of K(2)SrVB(5)O(12) is similar to that of KH(2)PO(4) (KDP).