Crystal structure and phase transitions of a layered perovskite-like CsScF4 crystal

Abstract

This work is devoted to the complex research of temperature phase transitions in CsScF4 crystal. Crystal structure was solved and refined at different temperatures by Rietveld method. Structural phase transitions were investigated by spectroscopic methods some of them for the first time: Brillouin spectroscopy, Raman spectroscopy, IR absorption spectroscopy and NMR. The symmetry analysis of the center Brillouin zone of all phases is presented. The vibrational spectra of the crystal in three phases have been calculated. The structural phase transitions mechanism was determined. The transitions at T1 = 475 K and T2 = 317.5 K are of displacement type. The Raman soft modes have been associated with rotations of ScF6 octahedral group.