Phonon spectra and phonon-dependent properties of AgSO4, an unusual sulfate of divalent silver

摘要: Abstract Phonon spectra of recently synthesized Ag(II)SO4 have been measured using infrared absorption and Raman scattering spectroscopy, theoretically predicted density functional theory calculations. Excellent agreement between experimental theoretical results with correlation coefficient 1.05 allowed for full assignment the experimentally observed vibrational bands, as well calculation standard entropy AgSO4 (118.2 J mol−1 K−1), heat capacity at constant volume (99.1 J mol−1 K−1), zero-point energy (48.3 kJ mol−1). The cut-off frequency phonon spectrum equals 1116 cm−1 which translates to Debye temperature 1606 K. High frequencies S–O stretching modes render sulfate connections Ag(II) attractive precursors high-TC superconductors.