Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)

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dc.contributor.authorZhang, YJen_AU
dc.contributor.authorČejka, Jen_AU
dc.contributor.authorKaratchevtseva, Ien_AU
dc.contributor.authorQin, MJen_AU
dc.contributor.authorKong, Len_AU
dc.contributor.authorShort, KTen_AU
dc.contributor.authorLumpkin, GRen_AU
dc.contributor.authorMiddleburgh, SCen_AU
dc.date.accessioned2016-11-14T05:00:35Zen_AU
dc.date.available2016-11-14T05:00:35Zen_AU
dc.date.issued2014-03-01en_AU
dc.date.statistics2016-11-08en_AU
dc.description.abstractRaman spectra of synthetic non-substituted and U/Np/Pu- substituted thorutite (ThTi2O6) samples were collected. Factor group analysis was used to analyse the possible vibration modes. Theoretical simulations based on density functional theory (DFT) were performed on both CeTi2O6 and ThTi2O6. All possible vibrational modes for thorutite have been identified and assigned to the measured spectra. The presence and the effect of higher valence of U in thorutite has been discussed and the U–O bond lengths have been calculated by using the measured wavenumbers of ν1 (UO2)2+ symmetric stretching vibrations. The presence of U6+ in uranyl form can be inferred from the wavenumbers of U–O vibrations. Corresponding Np–O and Pu–O vibrations were not observed in the Raman spectra. Thus the presence of Np6+ and Pu6+ in the studied samples was not established. © 2016 Elsevier B.V.en_AU
dc.identifier.citationZhang, Y., Čejka, J., Karatchevtseva, I., Qin, M., Kong, L., Short, K., Lumpkin, G. R., Middleburgh, S. C. (2014). Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6). Journal of Nuclear Materials, 446(1–3), 68-72. doi:10.1016/j.jnucmat.2013.11.037en_AU
dc.identifier.govdoc7599en_AU
dc.identifier.issn0022-3115en_AU
dc.identifier.issue1-3en_AU
dc.identifier.journaltitleJournal of Nuclear Materialsen_AU
dc.identifier.pagination68-72en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.jnucmat.2013.11.037en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/8077en_AU
dc.identifier.volume446en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectRaman spectraen_AU
dc.subjectZirconoliteen_AU
dc.subjectOscillation modesen_AU
dc.subjectBond lengthsen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectBranneriteen_AU
dc.titleTheoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)en_AU
dc.typeJournal Articleen_AU
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