Insight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations.
Inorg Chem
; 57(24): 15350-15360, 2018 Dec 17.
Article
in En
| MEDLINE
| ID: mdl-30475605
ABSTRACT
Because 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.
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01-internacional
Database:
MEDLINE
Language:
En
Journal:
Inorg Chem
Year:
2018
Document type:
Article
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