State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.
Dalton Trans. 2013 May 21;42(19):7051-8. doi: 10.1039/c3dt33107e.
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.
一种新型极性一价铊（I）钒酸氧碘酸盐，即 Tl(VO)2O2(IO3)3 的合成、晶体和能带结构及光学特性研究。Tl(VO)2O2(IO3)3 属于正交极性空间群 Ima2（No. 46），晶胞参数为：a = 14.1143(17)Å，b = 10.2116(12)Å，c = 8.0319(9)Å，V = 1157.6(2)Å(3)，Z = 4。Tl(VO)2O2(IO3)3 的结构中存在一维 (VO)2O2(IO3)3链，相邻的扭曲 VO6 八面体通过桥连的氧原子和碘酸根阴离子相互连接。利用 2050nm 激光辐射对 Tl(VO)2O2(IO3)3 进行的二次谐波产生 (SHG) 测量表明，其 SHG 响应为 1.2×KTP(KTiOPO4)，属于中等强度。此外，该材料具有相位匹配能力。基于密度泛函理论 (DFT) 方法的理论计算是通过使用总能量代码 CASTEP 完成的。
