BaV2O6·H2O: A nonlinear optical crystal with a large bandgap

Abstract The first Ba-containing hydrated vanadate as nonlinear optical (NLO) material, BaV 2 O 6 ·H 2 O, was synthesized by facile hydrothermal method. The single-crystal X-ray diffraction result shows that this compound crystallizes in the acentric orthorhombic space group of P 2 1 2 1 2 1 with cell parameters a  = 7.3993(6) A, b  = 8.9934(7) A, and c  = 9.7206(8) A. UV– vis -IR diffuse reflectance spectrum shows that the compound has a large bandgap of 4.60 eV and moderate transparency range. The title compound shows second-harmonic generation (SHG) efficiency about 0.5 times of KH 2 PO 4 (KDP). The structure-property relationship of BaV 2 O 6 ·H 2 O was clarified by the first-principles studies.