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

Bassey, Euan N.; Seymour, Ieuan D.; Bocarsly, Joshua D.; Keen, David A.; Pintacuda, Guido; Grey, Clare P.

doi:10.1021/acs.chemmater.3c02180

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

Journal Article · 07 December 2023 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.3c02180 · OSTI ID:2228993

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University of Cambridge (United Kingdom)
Imperial College, London (United Kingdom)
Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Laboratory, ISIS Neutron Source
Université Claude Bernard Lyon 1, Villeurbanne (France); Ecole Normale Supérieure de Lyon, Villeurbanne (France); University of Lyon, Villeurbanne (France); Centre National de la Recherche Scientifique, Villeurbanne (CNRS) (France). Centre de RMN à Très Hauts Champs de Lyon (CRMN)

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 the effects of ionic mobility on variable-temperature NMR spectra and use our simulations to interpret the experimental spectra, available upon request. We find long-zigzag-type Na ordering with two different types of Na sites, one with high mobility and the other with low mobility, and reconcile the tendency toward Na⁺/vacancy ordering to the preservation of local electroneutrality. The combined magnetic resonance methodology for studying local paramagnetic environments from the perspective of electron and nuclear spins will be useful for examining the local structures of materials for devices.

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Research Organization:: United States Department of the Army, The Pentagon, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Engineering Physical Sciences Research Council (EPSRC); Faraday Institution; Science and Technology Facilities Council (STFC); USDOE

Grant/Contract Number:: AI02-96CH10866; EP/S515334/1; EP/S003053/1; FIRG016; EP/L000202; AC02-98CH10866

OSTI ID:: 2228993

Alternate ID(s):: OSTI ID: 2471537

Journal Information:: Chemistry of Materials, Vol. 35, Issue 24; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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

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