Jahn–Teller Distortions and Phase Transitions in LiNiO2: Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction

AR Genreith-Schriever, A Alexiu, GS Phillips… - Chemistry of …, 2024 - ACS Publications
The atomistic structure of lithium nickelate (LiNiO2), the parent compound of Ni-rich layered
oxide cathodes for Li-ion batteries, continues to elude a comprehensive understanding. The …

Layered 3d Transition Metal‐Based Oxides for Sodium‐Ion and Lithium‐Ion Batteries: Differences, Links and Beyond

Y Shi, E Hu, A Sumboja… - Advanced Functional …, 2024 - Wiley Online Library
Due to their stable crystal framework, promising energy density, and structural versatility,
layered 3d transition metal oxides have emerged as the preferred cathodes for lithium‐ion …

The pressure response of Jahn–Teller-distorted Prussian blue analogues

HLB Boström, AB Cairns, M Chen, D Daisenberger… - Chemical …, 2024 - pubs.rsc.org
Jahn–Teller (JT) distorted CuII-containing compounds often display interesting structural
and functional behaviour upon compression. We use high-pressure X-ray and neutron …

Probing Jahn–Teller Distortions and Antisite Defects in LiNiO2 with 7Li NMR Spectroscopy and Density Functional Theory

AR Genreith-Schriever, CS Coates… - Chemistry of …, 2024 - ACS Publications
The long-and local-range structure and electronic properties of the high-voltage lithium-ion
cathode material for Li-ion batteries, LiNiO2, remain widely debated, as are the degradation …

Displacive Jahn–Teller Transition in NaNiO2

LAV Nagle-Cocco, AR Genreith-Schriever… - Journal of the …, 2024 - ACS Publications
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 …

[HTML][HTML] Properties, Industrial Applications and Future Perspectives of Catalytic Materials Based on Nickel and Alumina: A Critical Review

G Busca, E Spennati, P Riani, G Garbarino - Catalysts, 2024 - mdpi.com
The bulk and surface properties of materials based on nickel and aluminum oxides and
hydroxides, as such or after reduction processes, are reviewed and discussed critically. The …

[PDF][PDF] Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator

LAV Nagle-Cocco, SE Dutton - Journal of Applied Crystallography, 2024 - journals.iucr.org
Van Vleck modes describe all possible displacements of octahedrally coordinated ligands
about a core atom. They are a useful analytical tool for analysing the distortion of octahedra …

Probing Jahn–Teller Distortions and Antisite Defects in LiNiO 2 with 7 Li NMR Spectroscopy and Density Functional Theory

CS Coates, ID Seymour - 2024 - repository.cam.ac.uk
The long-and local-range structure and electronic properties of the high-voltage lithium-ion
cathode material for Li-ion batteries, LiNiO2, remain widely debated, as are the degradation …

Displacive Jahn–Teller Transition in NaNiO 2

O Mathon, JC Neuefeind - 2024 - repository.cam.ac.uk
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 …

[PDF][PDF] Incommensurate magnetic modulation in K-rich cryptomelane, KxMn8O16 (x≈ 1.46)

LAV Nagle-Cocco, JD Bocarsly, K Sadaa… - arXiv preprint arXiv …, 2022 - academia.edu
Cryptomelane is a hollandite-like material consisting of K+ cations in an α-MnO2 tunnel-like
crystallographic motif. A sample with stoichiometry K1. 461 (4) Mn8O16 has been …