Growth, structure and optical properties of nonlinear optical crystal BaZnBO3F

Abstract Nonlinear optical (NLO) crystal BaZnBO 3 F (BZBF) with the size of about 20×20×0.5 mm 3 is obtained from BaF 2 –NaF flux, and single crystal X-ray diffraction reveals that it belongs to space group P 6 with cell parameters of a =5.1045(6) A, c =4.3116(10) A and Z =1. In the structure of BZBF, the BO 3 planar triangles are interconnected through O atoms from ZnO 3 F 2 trigonal bipyramid to form (Zn 3 B 3 O 6 F 6 ) twelve-membered rings (12-MRs), then the layers which are built with condensation from 12-MRs at ab plane, are further linked by the apical F from ZnO 3 F 2 to form three dimensional framework along the c direction. The title crystal exhibits high transmittance in the range of 300–3000 nm with a UV transmission cutoff at 223 nm according to transmission spectra. Powder SHG tests indicate that the effective NLO coefficient of BZBF crystal is about 2.8 times that of KH 2 PO 4 (KDP) crystal due to perfect alignment of the BO 3 groups.