TY - JOUR
T1 - Displacive Jahn-Teller Transition in NaNiO2
AU - Nagle-Cocco, Liam A.V.
AU - Genreith-Schriever, Annalena R.
AU - Steele, James M.A.
AU - Tacconis, Camilla
AU - Bocarsly, Joshua D.
AU - Mathon, Olivier
AU - Neuefeind, Joerg C.
AU - Liu, Jue
AU - O’Keefe, Christopher A.
AU - Goodwin, Andrew L.
AU - Grey, Clare P.
AU - Evans, John S.O.
AU - Dutton, Siân E.
N1 - Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society.
PY - 2024
Y1 - 2024
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85206457555&partnerID=8YFLogxK
U2 - 10.1021/jacs.4c09922
DO - 10.1021/jacs.4c09922
M3 - Article
C2 - 39401126
AN - SCOPUS:85206457555
SN - 0002-7863
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
ER -