Structural Features of Y(2)O(2)SO(4) via DFT Calculations of Electronic and Vibrational Properties

The traditional way for determination of molecular groups structure in crystals is the X-Ray diffraction analysis and it is based on an estimation of the interatomic distances. Here, we report the analysis of structural units in Y(2)O(2)SO(4) using density functional theory calculations of electronic properties, lattice dynamics and experimental vibrational spectroscopy. The Y(2)O(2)SO(4) powder was successfully synthesized by decomposition of Y(2)(SO(4))(3) at high temperature. According to the electronic band structure calculations, yttrium oxysulfate is a dielectric material. The difference between the oxygen–sulfur and oxygen–yttrium bond nature in Y(2)O(2)OS(4) was shown based on partial density of states calculations. Vibrational modes of sulfur ions and [Y(2)O(2)(2+)] chains were obtained theoretically and corresponding spectral lines observed in experimental Infrared and Raman spectra.