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Updated: Dec 18, 2025
Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2- series, An = Th, U, Np, Pu
Matthieu Autillo1, Md Ashraful Islam2, Julie Jung3
1CEA, DES, ISEC, DMRC, Univ. Montpellier, Marcoule, France. christelle.tamain@cea.fr bolvin@irsamc.ups-tlse.fr.
Abstract:
The [AnIV(DPA)3]2- series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD and vibrational spectroscopy. First principles calculations were performed, the total electron density is analyzed using the Quantum Theory of Atoms in Molecules. Crystal field parameters and strength parameters are deduced following a previous work on the LnIII analog series e.g. [J. Jung et al., Chem. - Eur. J., 2019, 25, 15112]. The trends in the parameters along the series are compared to the LnIII complexes. They evidence larger covalent interactions and larger J mixing.
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