Displacive Jahn-Teller Transition in NaNiO2

被引：1

作者：

Nagle-Cocco, Liam A. V. ^{[1
]}

Genreith-Schriever, Annalena R. ^{[2
]}

Steele, James M. A. ^{[1
,2
]}

Tacconis, Camilla ^{[1
]}

Bocarsly, Joshua D. ^{[1
,2
]}

Mathon, Olivier ^{[3
]}

Neuefeind, Joerg C. ^{[4
]}

Liu, Jue ^{[4
]}

O'Keefe, Christopher A. ^{[2
]}

Goodwin, Andrew L. ^{[5
]}

Grey, Clare P. ^{[2
]}

Evans, John S. O. ^{[6
]}

Dutton, Sian E. ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

[2] Univ Cambridge, Yusuf Hamied Dept Chem, Cambridge CB2 1EW, England

[3] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[4] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA

[5] Univ Oxford, Dept Chem, Inorgan Chem Lab, Oxford OX1 3QR, England

[6] Univ Durham, Dept Chem, Durham DH1 3LE, England

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2024年 / 146卷 / 43期

基金：

欧洲研究理事会; 英国工程与自然科学研究理事会;

关键词：

X-RAY; PHASE-TRANSITION; NEUTRON-DIFFRACTION; LOCAL-STRUCTURE; TEMPERATURE; DISTORTION; STABILITY; CATHODE; LINIO2; CHARGE;

D O I：

10.1021/jacs.4c09922

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：29560 / 29574

页数：15

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