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dc.contributor.authorMARTEL LAURAen_GB
dc.contributor.authorCAPELLI ELISAen_GB
dc.contributor.authorBODY MONIQUEen_GB
dc.contributor.authorKLIPFEL MARCOen_GB
dc.contributor.authorBENES ONDREJen_GB
dc.contributor.authorMAKSOUD LOUISen_GB
dc.contributor.authorRAISON PHILIPPEen_GB
dc.contributor.authorSUARD Een_GB
dc.contributor.authorVISSCHER LUCASen_GB
dc.contributor.authorBESSADA CATHERINEen_GB
dc.contributor.authorLEGEIN CHRISTOPHEen_GB
dc.contributor.authorCHARPENTIER THIBAULTen_GB
dc.contributor.authorKOVACS ATTILAen_GB
dc.identifier.citationINORGANIC CHEMISTRY vol. 57 p. 15350 - 15360en_GB
dc.identifier.issn0020-1669 (online)en_GB
dc.description.abstractBecause of its sensitivity to the atomic scale environment, solid-state NMR offers new perspectives in terms of structural characterization, especially when applied jointly with first-principles calculations. Particularly, challenging is the study of actinide-based materials because of the electronic complexity of the actinide cations and to the hazards due to their radioactivity. Consequently, very few studies have been published in this subfield. In the present paper, we report a joint experimental−theoretical analysis of thorium tetrafluoride, ThF4, containing a closed-shell actinide (5f0) cation. Its crystalline structure has been revisited in the present work using powder neutron diffraction experiments. The 19F NMR parameters of the seven F crystallographic sites have been modeled using an empirical superposition model, periodic first-principles calculations, and a cluster-based all-electron approach. On the basis of the atomic position optimized structure, a complete and unambiguous assignment of the 19F NMR resonances to the F sites has been obtained.en_GB
dc.description.sponsorshipJRC.G.I.5-Advanced Nuclear Knowledgeen_GB
dc.publisherAMER CHEMICAL SOCen_GB
dc.titleInsight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculationsen_GB
dc.typeArticles in periodicals and booksen_GB
dc.identifier.doi10.1021/acs.inorgchem.8b02683 (online)en_GB
JRC Directorate:Nuclear Safety and Security

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