Crystal-field splitting strength of U-6 <i>d</i> orbitals in NaUO <sub>3</sub> , KUO <sub>3</sub> and RbUO <sub>3</sub>

Here, the uranium valence electronic structures in the perovskite-based ternary uranate systems NaUO<sub>3</sub>, KUO<sub>3</sub> and RbUO<sub>3</sub> are reported on the basis of high-energy resolved fluorescence-detected X-ray absorption spectroscopy experiments at the U L<sub>3</sub> 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.

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Publication Details

Journal
Journal of Synchrotron Radiation
Published
2025-07-04
DOI
https://doi.org/10.1107/s1600577525005156
Primary Topic
Nuclear Materials and Properties
Type
article
Field-Weighted Citation Impact
0.00

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article

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

Igor Prozheev, Gregory Leinders, Philippe Moisy, P. Martín et al.
Journal of Synchrotron Radiation
Nuclear Materials and Properties
article

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

Igor Prozheev, Gregory Leinders, Philippe Moisy, P. Martín, René Bès, Filip Tuomisto, Kristina O. Kvashnina, Ine Arts, Simon Orlat, Elena Bazarkina
article en

Abstract

Here, the uranium valence electronic structures in the perovskite-based ternary uranate systems NaUO<sub>3</sub>, KUO<sub>3</sub> and RbUO<sub>3</sub> are reported on the basis of high-energy resolved fluorescence-detected X-ray absorption spectroscopy experiments at the U L<sub>3</sub> 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.

Journal of Synchrotron RadiationVol. 32(5)
University of Helsinki (FI), University of Antwerp (BE), Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR), Helsinki Institute of Physics (FI), Helmholtz-Zentrum Dresden-Rossendorf (DE), European Synchrotron Radiation Facility (FR), CEA Grenoble (FR), CEA Cadarache (FR), Belgian Nuclear Research Centre (BE), CEA Marcoule (FR), Institut des Sciences et technologies pour une Economie Circulaire des énergies bas carbone (FR)
Helsingin Yliopisto, European Synchrotron Radiation Facility
Affordable and clean energy
Openalex Percentile: Top 87%
Nuclear Materials and Properties
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