Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4. (28th April 2015)

• Record Type: Journal Article
• Authors: Naji, M.; Di Lemma, F.; Kovács, A.; Beneš, O.; Manara, D.; Colle, J.‐Y.; Pagliosa, G.; Raison, P.; Konings, R. J. M.
• Is Part Of: Journal of Raman spectroscopy. Volume 46:Number 7(2015:Jul.)
• Page Start: 661
• Page End: 668
• Publication Date: 2015-04-28
• Subjects: Raman spectroscopy -- Periodicals; 535.846
• DOI: 10.1002/jrs.4705
• Languages: English
• ISSNs: 0377-0486

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The Raman spectroscopic characterization of the orthorhombic phase of Cs₂RuO₄ was carried out by means of group theory and quantum chemical analysis. Multiple models based on ruthenate (VI+) tetrahedra were tested, and characterization of all the active Raman modes was achieved. A comparison of Raman spectra of Cs₂RuO₄, Cs₂MoO₄, and Cs₂WO₄ was also performed. Raman laser heating induced a phase transition from an ordered to a disordered structure. The temperature‐phase transition was calculated from the anti‐Stokes/Stokes ratio and compared with the ones measured at macroscopic scale. The phase transition is connected with tilting and/or rotations of RuO₄ tetrahedra, which lead to a disorder at the RuO₄ sites. Copyright © 2015 John Wiley &amp; Sons, Ltd.</p> </abstract>