Superstructure and Correlated Na⁺ Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality.

ABSTRACT: In this work, we present a variable-temperature ²³Na NMR and variable-temperature and variable-frequency electron paramagnetic resonance (EPR) analysis of the local structure of a layered P2 Na-ion battery cathode material, Na_0.67[Mg_0.28Mn_0.72]O₂ (NMMO). For the first time, we elucidate the superstructure in this material by using synchrotron X-ray diffraction and total neutron scattering and show that this superstructure is consistent with NMR and EPR spectra. To complement our experimental data, we carry out ab initio calculations of the quadrupolar and hyperfine ²³Na NMR shifts, the Na⁺ ion hopping energy barriers, and the EPR g-tensors. We also describe an in-house simulation script for modeling

SUBMITTER: Bassey EN 

PROVIDER: S-EPMC10753809 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature