Abstract
Two new selenite chlorides: Ba2Zn(SeO3)2Cl2 and BaZn2(SeO3)2Cl2 in the Ba-Zn-Se-oxychloride system have been synthesized from hydrothermal reaction. Ba2Zn(SeO3)2Cl2 crystalizes in a one-dimensional structure with 1D ∞1[Zn(SeO3)2Cl2]4- anionic chain composed of ZnO4Cl2 octahedra and lone-paired Ψ-SeO3 pyramids through sharing corner-oxygen atoms. BaZn2(SeO3)2Cl2 crystalizes in a double-layered architecture with 2D ∞2[Zn2(SeO3)2Cl2]2- anionic layer built up of SeO3 pyramids and ZnO3Cl tetrahedra through corner-sharing manner. Thermal properties of the title compounds were analyzed by means of thermogravimetric (TG) and differential scanning calorimetric (DSC) measurements. UV–Vis–NIR diffuse reflectance examinations for powder examples indicate that two compounds feature similar optical absorption spectra, and their optical band gaps can be estimated to be ~ 5.5 eV with direct band gap. Furthermore, the first-principal calculations were performed to investigate the electronic band structures and density of states, and the results further interpreted the relationship between crystal structures and optical properties.
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