Synthesis, crystal structure and optical properties of a new nocentrosymmetric borate: Ba-7(BO3)(3)F-5

摘要

Introduction of the F- anion in the BaO-B2O3 system generates a new noncentrosymmetric (NCS) materials, Ba-7(BO3)(3)F-5, with BO3 triangles and the UV cutoff wavelength below 190 nm. Ba-7(BO3)(3)F-5 crystallizes in the-NCS hexagonal space group P6(3)mc with unit-cell parameters a = 11.1562(15) angstrom, c = 7.2415(14)angstrom, Z=2, V=780.5(2) angstrom(3). The calculated band structures and the density of states of Ba-7(BO3)(3)F-5 suggest that its direct gap is 4.349 eV. It produces SHG intensity about 1/3 times as large as that of KH2PO4 (KDP) and is phase matchable. (C) 2016 Elsevier Ltd. All rights reserved.