Structural Features of Y2O2SO4 via DFT Calculations of Electronic and Vibrational Properties |
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| Authors: | Aleksandr S. Oreshonkov Yuriy G. Denisenko |
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| Affiliation: | 1.Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia;2.School of Engineering and Construction, Siberian Federal University, 660041 Krasnoyarsk, Russia;3.Department of General and Special Chemistry, Industrial University of Tyumen, 625000 Tyumen, Russia; |
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| Abstract: | 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 Y2O2SO4 using density functional theory calculations of electronic properties, lattice dynamics and experimental vibrational spectroscopy. The Y2O2SO4 powder was successfully synthesized by decomposition of Y2(SO4)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 Y2O2OS4 was shown based on partial density of states calculations. Vibrational modes of sulfur ions and [Y2O22+] chains were obtained theoretically and corresponding spectral lines observed in experimental Infrared and Raman spectra. |
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| Keywords: | yttrium oxysulfate DFT lattice dynamics Infrared Raman vibrations Y2O2SO4 |
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