title: Tl(VO)2O2(IO3)3: a new polar material with a strong SHG response.
abstract: The synthesis, crystal and band structures and optical characterizations of a new polar thallium(I) vanadyl iodate, namely Tl(VO)2O2(IO3)3, are reported. Tl(VO)2O2(IO3)3 crystallizes in the orthorhombic polar space group Ima2 (No. 46) with a = 14.1143(17), b = 10.2116(12), c = 8.0319(9) Å, V = 1157.6(2) Å(3) and Z = 4. The structure of Tl(VO)2O2(IO3)3 exhibits a 1D [(VO)2O2(IO3)3](-) chain in which neighboring distorted VO6 octahedra are interconnected by both bridging oxo and iodate anions. The SHG measurements on Tl(VO)2O2(IO3)3, using a 2050 nm laser radiation, showed a moderate strong SHG response of 1.2 × KTP(KTiOPO4). Furthermore, the material is phase-matchable. Theoretical calculations based on DFT methods were performed by using the total-energy code CASTEP.
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.
authors.forename: Chao
authors.initials: C
authors.lastname: Huang
authors.forename: Chun-Li
authors.initials: CL
authors.lastname: Hu
authors.forename: Xiang
authors.initials: X
authors.lastname: Xu
authors.forename: Bing-Ping
authors.initials: BP
authors.lastname: Yang
authors.forename: Jiang-Gao
authors.initials: JG
authors.lastname: Mao