ISIS Neutron and Muon Source Data Journal

Probing Fluoride Site Substitution in the Anti-Perovskite Li2OHCl

Abstract: It has been proposed that fluoride substitution of the anti-perovskite Li2OHCl, a widely studied solid electrolyte material, can stabilise the desirable conductive cubic phase and therefore enhance Li-ion conductivity at room temperature. Our preliminary work in this area suggests that whilst fluoride substitution is able to stabilise the conductive cubic phase at room temperature, the presence of fluoride anions may actually hinder Li-ion transport rather than boosting it. Furthermore, our findings reveal that fluoride anions can distribute over multiple crystallographic sites within the structure, and a cubic to orthorhombic phase transition likely occurs within the F-substituted series. The aim of this study is to use high-resolution neutron powder diffraction, in conjunction with bond valence sum and density functional theory calculations, to investigate the distribution of OD?/F? anions across the structure in Li2(OD)(1?x)FxCl. Accurately determining the precise location of these anions and identifying structural trends within the series is crucial for a complete and comprehensive analysis of these promising solid electrolyte materials.

Principal Investigator: Mr George Rudman
Experimenter: Dr Emma McCabe
Experimenter: Dr Karen Johnston
Local Contact: Dr Ronald Smith

DOI: 10.5286/ISIS.E.RB2510486

ISIS Experiment Number: RB2510486

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Mr George Rudman et al; (2025): Probing Fluoride Site Substitution in the Anti-Perovskite Li2OHCl, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510486

Data is released under the CC-BY-4.0 license.