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Tl(VO)2O2(IO3)3: a new polar material with a strong SHG response
Chao Huang1, Chun-Li Hu, Xiang Xu
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.
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.
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