Crystal structure and phase transitions of a layered perovskite-like CsScF4 crystal. Issue 43 (20th October 2016)

• Record Type: Journal Article
• Authors: Krylov, A. S.; Molokeev, M. S.; Misyul, S. V.; Krylova, S. N.; Oreshonkov, A. S.; Ivanenko, A. A.; Zykova, V. A.; Ivanov, Y. N.; Sukhovsky, A. A.; Voronov, V. N.; Safonov, I. N.; Vtyurin, A. N.
• Is Part Of: CrystEngComm. Volume 18:Issue 43(2016)
• Page Start: 8472
• Page End: 8486
• Publication Date: 2016-10-20
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c6ce01144f
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : Temperature phase transitions in a CsScF4 crystal were studied by Raman, Brillouin and IR spectroscopy, XRD and NMR coupled with symmetry analysis, thermodynamic modeling and empirical computation simulation. Abstract : This work is devoted to the complex research on temperature phase transitions in a CsScF4 crystal. The crystal structure was solved and refined at different temperatures by using the Rietveld method. Structural phase transitions were investigated by using the following spectroscopic methods, some of them for the first time: Brillouin spectroscopy, Raman spectroscopy, IR absorption spectroscopy and NMR. The symmetry analysis of the Brillouin zone center of all phases is presented. The vibrational spectra of the crystal in three phases have been calculated. The structural phase transition mechanism was determined. The transitions at T 1 = 475 K and T 2 = 317.5 K are of displacement type. The Raman soft modes have been associated with rotations of the ScF6 octahedral group.