Na1.7Li0.3BaZn7(TeO6)3: The first mixed alkali metal and alkaline earth metal zinc tellurate

Abstract The first mixed alkali metal and alkaline earth metal compound with 3D anion framework consists of zinc-oxygen and tellurium-oxygen polyhedron, Na1.7Li0.3BaZn7(TeO6)3, has been synthesized by high-temperature solution method, which crystallizes in the centrosymmetric hexagonal space group P63/m (No. 176). The [Te6Zn13O57] units in Na1.7Li0.3BaZn7(TeO6)3 is very similar to that of in classic polyoxometalate, Keggin. The UV-vis-NIR diffuse reflectance spectrum, thermal gravimetric results, differential scanning calorimetry curves and infrared spectrum of Na1.7Li0.3BaZn7(TeO6)3 were studied. In addition, the band structures, and the partial density of states have been discussed through first-principles calculations.