Modulated structure determination and ion transport mechanism of oxide-ion conductor CeNbO4+δ

Jian Li, Fengjuan Pan, Shipeng Geng, Cong Lin, Lukas Palatinus, Mathieu Allix, Xiaojun Kuang (), Jianhua Lin and Junliang Sun ()
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Jian Li: Peking University
Fengjuan Pan: Peking University
Shipeng Geng: Guilin University of Technology
Cong Lin: Peking University
Lukas Palatinus: Institute of Physics, Academy of Sciences of the Czech Republic
Mathieu Allix: CNRS, CEMHTI UPR3079, Univ. Orléans
Xiaojun Kuang: Guilin University of Technology
Jianhua Lin: Peking University
Junliang Sun: Peking University

Nature Communications, 2020, vol. 11, issue 1, 1-9

Abstract: Abstract CeNbO4+δ, a family of oxygen hyperstoichiometry materials with varying oxygen content (CeNbO4, CeNbO4.08, CeNbO4.25, CeNbO4.33) that shows mixed electronic and oxide ionic conduction, has been known for four decades. However, the oxide ionic transport mechanism has remained unclear due to the unknown atomic structures of CeNbO4.08 and CeNbO4.33. Here, we report the complex (3 + 1)D incommensurately modulated structure of CeNbO4.08, and the supercell structure of CeNbO4.33 from single nanocrystals by using a three-dimensional electron diffraction technique. Two oxide ion migration events are identified in CeNbO4.08 and CeNbO4.25 by molecular dynamics simulations, which was a synergic-cooperation knock-on mechanism involving continuous breaking and reformation of Nb2O9 units. However, the excess oxygen in CeNbO4.33 hardly migrates because of the high concentration and the ordered distribution of the excess oxide ions. The relationship between the structure and oxide ion migration for the whole series of CeNbO4+δ compounds elucidated here provides a direction for the performance optimization of these compounds.

Date: 2020
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DOI: 10.1038/s41467-020-18481-x

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