Article Dans Une Revue Journal of Synchrotron Radiation Année : 2025

Crystal-field splitting strength of U-6 d orbitals in NaUO 3 , KUO 3 and RbUO 3

Résumé

Here, the uranium valence electronic structures in the perovskite-based ternary uranate systems NaUO 3 , KUO 3 and RbUO 3 are reported on the basis of high-energy resolved fluorescence-detected X-ray absorption spectroscopy experiments at the U L 3 edge and relativistic quantum chemistry calculations based on density functional theory. Advanced theoretical simulations allowed us to identify the origin of spectral features and to assess the impact of structural distortion within the oxygen octahedra. The octahedral crystal-field strength extracted from both experiments and calculations is reported for all three compounds.

Dates et versions

hal-05291679 , version 1 (01-10-2025)

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Simon Orlat, Igor Prozheev, Ine Arts, Gregory Leinders, Elena Bazarkina, et al.. Crystal-field splitting strength of U-6 d orbitals in NaUO 3 , KUO 3 and RbUO 3. Journal of Synchrotron Radiation, 2025, 32 (5), pp.1257-1264. ⟨10.1107/S1600577525005156⟩. ⟨hal-05291679⟩
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