Тип публикации: статья из журнала
Год издания: 2021
Идентификатор DOI: 10.3390/ma14123246
Ключевые слова: yttrium oxysulfate, dft, lattice dynamics, infrared, raman, vibrations, y2o2so4
Аннотация: 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 expeПоказать полностьюrimental vibrational spectroscopy. The Y2O2SO4 powder was successfully synthesized by decomposition of Y-2(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.
Журнал: MATERIALS
Выпуск журнала: Vol. 14, Is. 12
Номера страниц: 3246
ISSN журнала: 19961944
Место издания: BASEL
Издатель: MDPI