Studies on Three 3D Bimetallic Tellurates: Including a Second-Order NLO Material with

Three 3D bimetallic tellurates, Zn3TeIV2MoO10 (1), Zn3TeIVMo2O11 (2), and CdNi2TeVIO6 (3), have been obtained through high-temperature solid-phase reactions. 1 exhibits a 3D architecture containing d10-Zn2+/SOJT-effect Te4+/Mo6+ cations and irregular 1D 6-/12-MR channels which are constructed by ZnO6/ZnO5/TeO3/MoO4 groups via the edge-/vertex-sharing modes. Both 2 and 3 also display 3D framework structures, which are, respectively, formed by the interconnection of ZnO6/TeO3/MoO6 and CdO8/NiO6/TeO6 units. The TG/DTG and UV-vis diffuse reflectance spectra for 1, 2, and 3, energy levels for 1 and 2, magnetic property for 3, and SHG response for 1 were systematically studied. The experimental results revealed that 1 possessed a good SHG response (∼0.9 × KDP, 105-150 μm), displayed a wide transmission range (369-800 nm), and high thermal stability (25-883 °C). Moreover, the dipole moments for ZnO6 (Zn1O6: 1.61 D, Zn2O6: 1.33 D)/ZnO5 (2.32 D)/TeO3 (Te1O3: 11.12 D/Te2O3: 11.31 D)/MoO4 (1.51 D) units and the band gap/partial DOS/total DOS for 1 were calculated and established. These results indicated that 1 could act as a new second-order NLO material in the visible region.