Liam A V Nagle-Cocco
Displacive Jahn–Teller Transition in NaNiO 2
Nagle-Cocco, Liam A V; Genreith-Schriever, Annalena R.; Steele, James M A; Tacconis, Camilla; Bocarsly, Joshua D.; Mathon, Olivier; Neuefeind, Joerg C; Liu, Jue; O’Keefe, Christopher A.; Goodwin, Andrew L; Grey, Clare P; Evans, John S. O.; Dutton, Siân E; Nagle-Cocco, Liam A. V.; Steele, James M. A.; Neuefeind, Joerg C.; Goodwin, Andrew L.; Grey, Clare P.; Dutton, Siân E.
Authors
Annalena R. Genreith-Schriever
James M A Steele
Camilla Tacconis
Joshua D. Bocarsly
Olivier Mathon
Joerg C Neuefeind
Jue Liu
Christopher A. O’Keefe
Andrew L Goodwin
Clare P Grey
Professor John Evans john.evans@durham.ac.uk
Professor
Siân E Dutton
Liam A. V. Nagle-Cocco
James M. A. Steele
Joerg C. Neuefeind
Andrew L. Goodwin
Clare P. Grey
Siân E. Dutton
Abstract
Below its Jahn–Teller transition temperature, T JT, NaNiO2 has a monoclinic layered structure consisting of alternating layers of edge-sharing NaO6 and Jahn–Teller-distorted NiO6 octahedra. Above T JT where NaNiO2 is rhombohedral, diffraction measurements show the absence of a cooperative Jahn–Teller distortion, accompanied by an increase in the unit cell volume. Using neutron total scattering, solid-state Nuclear Magnetic Resonance (NMR), and extended X-ray absorption fine structure (EXAFS) experiments as local probes of the structure we find direct evidence for a displacive, as opposed to order–disorder, Jahn–Teller transition at T JT. This is supported by ab initio molecular dynamics (AIMD) simulations. To our knowledge this study is the first to show a displacive Jahn–Teller transition in any material using direct observations with local probe techniques.
Citation
Nagle-Cocco, L. A. V., Genreith-Schriever, A. R., Steele, J. M. A., Tacconis, C., Bocarsly, J. D., Mathon, O., Neuefeind, J. C., Liu, J., O’Keefe, C. A., Goodwin, A. L., Grey, C. P., Evans, J. S. O., Dutton, S. E., Nagle-Cocco, L. A. V., Steele, J. M. A., Neuefeind, J. C., Goodwin, A. L., Grey, C. P., & Dutton, S. E. (2024). Displacive Jahn–Teller Transition in NaNiO 2. Journal of the American Chemical Society, 146(43), 29560-29574. https://doi.org/10.1021/jacs.4c09922
Journal Article Type | Article |
---|---|
Acceptance Date | Sep 27, 2024 |
Online Publication Date | Oct 14, 2024 |
Publication Date | Oct 30, 2024 |
Deposit Date | Nov 7, 2024 |
Publicly Available Date | Nov 7, 2024 |
Journal | Journal of the American Chemical Society |
Print ISSN | 0002-7863 |
Electronic ISSN | 1520-5126 |
Publisher | American Chemical Society |
Peer Reviewed | Peer Reviewed |
Volume | 146 |
Issue | 43 |
Pages | 29560-29574 |
DOI | https://doi.org/10.1021/jacs.4c09922 |
Public URL | https://durham-repository.worktribe.com/output/3043668 |
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Publisher Licence URL
http://creativecommons.org/licenses/by/4.0/
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