Displacive Jahn-Teller Transition in NaNiO2

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, John S.O. Evans, Siân E. Dutton

Research output: Contribution to journalArticlepeer-review

Abstract

Below its Jahn-Teller transition temperature, TJT, NaNiO2 has a monoclinic layered structure consisting of alternating layers of edge-sharing NaO6 and Jahn-Teller-distorted NiO6 octahedra. Above TJT 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 TJT. 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.

Original languageEnglish
JournalJournal of the American Chemical Society
DOIs
StateAccepted/In press - 2024
Externally publishedYes

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