Skip to main content

Research Repository

Advanced Search

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.

Displacive Jahn–Teller Transition in NaNiO 2 Thumbnail


Authors

Liam A V Nagle-Cocco

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

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

Files





You might also like



Downloadable Citations