Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4.
The Raman spectroscopic characterization of the orthorhombic phase of Cs2RuO4was 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 Cs2WO4was 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 RuO4tetrahedra, which lead to a disorder at the RuO4sites. © 2015 The Authors.Journal of Raman Spectroscopypublished by John Wiley & Sons Ltd.
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Naji
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Di Lemma
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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A
Kovács
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Beneš
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Manara
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Colle
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Pagliosa
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Raison
European Commission, Joint Research Centre (JRC), Institute for Transuranium Elements (ITU) Postfach 2340, 76125, Karlsruhe, Germany.
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Konings
fission products; nuclear reactor materials; phase transition; quantum chemical analysis; ruthenium compounds