Raman and IR spectra and DFT calculations of potassium antimonyl silicate

Abstract Vibrational spectra of potassium antimonyl silicate (KSS) that may serve as a relaxor ferroelectric material and is assumed to be a reason for degradation of blue-green historical beads are obtained. Novel (Raman and low-frequency FTIR) spectroscopic data are obtained. Original calculations performed with the aid of the coupled-perturbed Hartree-Fock/Kohn-Sham approach are used to assign spectral bands in an interval of 50–3500 cm −1 . Several spectral bands are assigned on the assumption of the presence of Q-species in the samples under study.