ISIS Neutron and Muon Source Data Journal

Dopant-vacancy interactions in Fe/Ta co-doped lithium lanthanum zirconate lithium-ion conductor

Abstract: Lithium-ion-conducting solid electrolytes are being developed for use in all-solid-state lithium batteries, primarily due to safety concerns associated with flammable liquid electrolytes. The garnet structured lithium lanthanum zirconate (LLZO) has attracted much interest due to its high ionic conductivity and stability at elevated temperatures. Doping of LLZO increase conductivity though the introduction of Li vacancies, while co-doping can introduce synergistic effects enhancing conductivity further. Here we propose a study of dopant-vacancy interactions in Fe/Ta co-doped LLZO using reverse Monte Carlo analysis of total neutron scattering data. The proposal set out to definitively characterise the location of the Fe dopant in the structure and examine dopant vacancy-associations and their effect on the conduction mechanism.

Principal Investigator: Dr Isaac Abrahams
Experimenter: Professor Franciszek Krok
Experimenter: Dr Steve Hull
Local Contact: Dr Ronald Smith
Experimenter: Dr Michal Struzik

DOI: 10.5286/ISIS.E.RB2610170

ISIS Experiment Number: RB2610170

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:
Dr Isaac Abrahams et al; (2026): Dopant-vacancy interactions in Fe/Ta co-doped lithium lanthanum zirconate lithium-ion conductor, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2610170

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