title: A strong second-harmonic generation material Cd4BiO(BO3)3 originating from 3-chromophore asymmetric structures.
abstract: In this communication, the novel nonlinear optical crystal material Cd(4)BiO(BO(3))(3) with 3-chromophore asymmetric structures of CdO(n), BiO(6), and BO(3) groups has been prepared by a flux method, and the single crystal structure has been determined with the space group Cm. It is the largest NLO coefficient for Cd(4)BiO(BO(3))(3) among borate systems, and the strong NLO response originates from cooperation effects of the 3-chromophore asymmetric structures composed of the polar displacement of d(10) Cd(2+) ion, stereochemically active lone pair of Bi(3+), and pi-delocalization of BO(3). These evidence are provided in view of evaluations of calculated density of states and electron-density difference maps. The experimental measurements show that the features of a large SHG effect, phase-match, and high thermal stability will be favorable in industrial production and applications for Cd(4)BiO(BO(3))(3).
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Mater, the Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
authors.forename: Wei-Long
authors.initials: WL
authors.lastname: Zhang
authors.forename: Wen-Dan
authors.initials: WD
authors.lastname: Cheng
authors.forename: Hao
authors.initials: H
authors.lastname: Zhang
authors.forename: Lei
authors.initials: L
authors.lastname: Geng
authors.forename: Chen-Sheng
authors.initials: CS
authors.lastname: Lin
authors.forename: Zhang-Zhen
authors.initials: ZZ
authors.lastname: He