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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00023272%3A_____%2F14%3A%230002416" target="_blank" >RIV/00023272:_____/14:#0002416 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jnucmat.2013.11.037" target="_blank" >http://dx.doi.org/10.1016/j.jnucmat.2013.11.037</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jnucmat.2013.11.037" target="_blank" >10.1016/j.jnucmat.2013.11.037</a>

Result language
angličtina
Original language name
Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)
Original language description
Raman 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) wereperformed 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 nu1 (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 theRaman spectra. Thus the presence of Np6+ and Pu6+ in the studied samples was not established.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
DB - Geology and mineralogy
OECD FORD branch
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Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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