Insight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations

Author:

Martel Laura1ORCID,Capelli Elisa2,Body Monique3,Klipfel Marco4,Beneš Ondrej1,Maksoud Louis5,Raison Phillipe E.1,Suard Emmanuelle6,Visscher Lucas7ORCID,Bessada Catherine5,Legein Christophe3ORCID,Charpentier Thibault8ORCID,Kovács Attila1ORCID

Affiliation:

1. European Commission, Joint Research Centre (JRC), Postfach 2340, D-76125 Karlsruhe, Germany

2. Radiation Science & Technology Department, Nuclear Energy and Radiation Applications (NERA), Delft University of Technology, Mekelweg 15, 2629 JB Delft, The Netherlands

3. Institut des Molécules et des Matériaux du Mans (IMMM), UMR 6283 CNRS, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France

4. Kerntechnische Entsorgung Karlsruhe GmbH, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

5. CNRS, CEMHTI, UPR 3079, Université d’Orléans, F-45071 Orléans, France

6. Institut Laue Langevin, 6 Rue Jules Horowitz, BP 156, 38042 Grenoble Cedex 9, France

7. Division of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands

8. NIMBE, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette, France

Publisher

American Chemical Society (ACS)

Subject

Inorganic Chemistry,Physical and Theoretical Chemistry

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