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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.

Structural Features of Y2O2SO4 via DFT Calculations of Electronic and Vibrational Properties