Below its Jahn-Teller transition temperature, , NaNiO has a monoclinic layered structure consisting of alternating layers of edge-sharing NaO and Jahn-Teller-distorted NiO octahedra. Above where NaNiO 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 . This is supported by 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.
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| http://dx.doi.org/10.1021/jacs.4c09922 | DOI Listing |
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