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Synthesis, Structure, and Characterization of d0 Transition-Metal Iodate: BaTi(IO3)6·0.5H2O

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journal contribution
posted on 05.10.2020, 04:34 by Zhen Qian, Hongping Wu, Hongwei Yu, Zhanggui Hu, Jiyang Wang, Yicheng Wu
A new noncentrosymmetric (NCS) d0 transition-metal (TM) iodate BaTi­(IO3)6·0.5H2O has been successfully synthesized by the typical hydrothermal method. The single-crystal X-ray diffraction shows that BaTi­(IO3)6·0.5H2O crystallizes in the polar trigonal space group R3 (no. 146) with a = b = 11.1920(12) Å, c = 24.006(3) Å. The reported compound features zero-dimensional (0D) [Ti­(IO3)6]2– clusters that are separated by Ba2+ cations and bound water in the structure. By comparing BaTi­(IO3)6·0.5H2O with the centrosymmetric (CS) α- and β-BaTi­(IO3)6 that were reported before, it can be found that the bound water plays an important role for the formation of NCS structure for BaTi­(IO3)6·0.5H2O. In addition, based on the powder second harmonic (SHG) measurement, BaTi­(IO3)6·0.5H2O can achieve type-I phase matching with a moderate SHG effect (∼1 × KDP). The source of SHG effect was analyzed by dipole moment calculation and structure comparison. UV–vis–NIR diffuse reflectance spectroscopy, infrared spectroscopy, and thermogravimetric measurements are also presented.