Cd3(MoO4)(TeO3)2: A Polar 3D Compound Containing d10–d0 SCALP-Effect Cations

The new polar 3D cadmium molybdotellurite Cd3(MoO4)­(TeO3)2 was obtained by means of a high-temperature solid-state method. Cd3(MoO4)­(TeO3)2 is a monoclinic crystal system, and it exhibits the polar space group P21 (No. 4). The structure of Cd3(MoO4)­(TeO3)2 can be viewed as a complicated 3D architecture that is composed of distorted CdO n (n = 6, 7) polyhedra, TeO3 trigonal pyramids, and MoO4 polyhedra. The compound features the first 3D NCS cadmium molybdotellurite with 1D 4- and 6-MR channels and a polar structure originating from the TeO3 groups, MoO4 groups, and displacements of d10 Cd2+ cations. The results were further confirmed by calculations of the net polarization. The UV–vis spectrum and thermal properties indicate that Cd3(MoO4)­(TeO3)2 exhibits a broad transparent region and excellent thermal stability. SHG tests of Cd3(MoO4)­(TeO3)2 revealed that its response is approximately the same as that of KH2PO4 at the same grain size between 105 and 150 μm and that it is phase-matchable.