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Pramana SS, Baikie T, An T, et al. Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO(4.25). J Am Chem Soc. 2016;138(4):1273-9doi: 10.1021/jacs.5b11373.
Pramana, S. S., Baikie, T., An, T., Tucker, M. G., Wu, J., Schreyer, M. K., Wei, F., Bayliss, R. D., Kloc, C. L., White, T. J., Horsfield, A. P., & Skinner, S. J. (2016). Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO(4.25). Journal of the American Chemical Society, 138(4), 1273-9. https://doi.org/10.1021/jacs.5b11373
Pramana, Stevin S, et al. "Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO(4.25)." Journal of the American Chemical Society vol. 138,4 (2016): 1273-9. doi: https://doi.org/10.1021/jacs.5b11373
Pramana SS, Baikie T, An T, Tucker MG, Wu J, Schreyer MK, Wei F, Bayliss RD, Kloc CL, White TJ, Horsfield AP, Skinner SJ. Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO(4.25). J Am Chem Soc. 2016 Feb 03;138(4):1273-9. doi: 10.1021/jacs.5b11373. Epub 2016 Jan 25. PMID: 26771687.
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J Am Chem Soc. 2016 Feb 03;138(4):1273-9. doi: 10.1021/jacs.5b11373. Epub 2016 Jan 25.

Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO(4.25).

Journal of the American Chemical Society

Stevin S Pramana, Tom Baikie, Tao An, Matthew G Tucker, Ji Wu, Martin K Schreyer, Fengxia Wei, Ryan D Bayliss, Christian L Kloc, Timothy J White, Andrew P Horsfield, Stephen J Skinner

Affiliations

  1. Department of Materials, Imperial College London , Exhibition Road, London SW7 2AZ, United Kingdom.
  2. ISIS Facility, Rutherford Appleton Laboratory , Didcot OX11 0QX, United Kingdom.
  3. Diamond Light Source , Chilton, Oxfordshire, OX11 0DE, United Kingdom.
  4. Institute of Chemical and Engineering Sciences , 1 Pesek Road, Jurong Island, Singapore.
  5. Institute of Materials Research and Engineering , 3 Research Link, Singapore, Singapore.

PMID: 26771687 DOI: 10.1021/jacs.5b11373

Abstract

CeNbO4.25 is reported to exhibit fast oxygen ion diffusion at moderate temperatures, making this the prototype of a new class of ion conductor with applications in a range of energy generation and storage devices. To date, the mechanism by which this ion transport is achieved has remained obscure, in part due to the long-range commensurately modulated structural motif. Here we show that CeNbO4.25 forms with a unit cell ∼12 times larger than the stoichiometric tetragonal parent phase of CeNbO4 as a result of the helical ordering of Ce(3+) and Ce(4+) ions along z. Interstitial oxygen ion incorporation leads to a cooperative displacement of the surrounding oxygen species, creating interlayer "NbO6" connectivity by extending the oxygen coordination number to 7 and 8. Molecular dynamic simulations suggest that fast ion migration occurs predominantly within the xz plane. It is concluded that the oxide ion diffuses anisotropically, with the major migration mechanism being intralayer; however, when obstructed, oxygen can readily move to an adjacent layer along y via alternate lower energy barrier pathways.

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