Conditions Extrêmes et Matériaux : Haute Température et Irradiation

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L.Martel, E.Capelli, M.Body, M.Klipfel, O.Benes, L.Maksoud, P.Raison, E.Suard, L.Visscher, C.Bessada, C.Legein, T.Charpentier, A.Kovács, 'Insight into the crystalline structure of ThF4 with the combined used of neutron diffraction, 19F MAS-NMR and DFT calculations', Inorg. Chem. 57 15350–15360 (2018) doi:10.1021/acs.inorgchem.8b02683

Due to its sensitivity to the atomic scale environment, solid-state NMR offers new perspectives in term of structural characterization, especially when applied jointly with first-principles calculations. Particularly challenging is the study of actinide-based materials due to 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 (5f 0) 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 modelled using an empirical superposition model, periodic first-principles calculations and a cluster-based all-electron approach. On the basis of the atomic positions optimized structure a complete and unambiguous assignment of the 19F NMR resonances to the F sites has been obtained.