ISIS Neutron and Muon Source Data Journal

Quantifying the Static and Dynamic Disorder in Li6PS5Cl using Dynamic Pair Distribution Function

Abstract: Solid-state batteries could enable safer, faster-charging cells with lithium metal anodes, but their performance is limited by the lower ionic conductivity of solid electrolytes. Li6PS5Cl is a leading sulphide electrolyte, yet its transport mechanism remains unresolved because lithium diffusion depends on the instantaneous local environment as well as the average structure. Our previous diffraction, PDF, NMR, QENS, Raman, EIS and INS studies showed that the anion framework is highly disordered and that local distances around the Li pathway differ from those predicted by the average crystal structure. However, conventional total scattering cannot distinguish whether this disorder is static, dynamic, or both. We therefore propose Dynamic Pair Distribution Function measurements on MARI to quantify the static and dynamic disorder. Room-temperature data with Ei = 300 meV will provide the static PDF at E = 0 meV with Qmax matched to POLARIS data, while 10 K measurements with Ei = 150, 190 and 242 meV will resolve the phonon contributions needed to construct the DyPDF. Combined with our DFT/MLMD simulations, these measurements will determine the instantaneous coordination environment around Li+, identify the framework distortions governing the rate-limiting hop, and establish how dynamic disorder contributes to fast ion transport. The experiment will provide a proof-of-principle for DyPDF as a probe of solid electrolytes and deliver design rules for future battery materials.

Principal Investigator: Dr Gregory Rees
Experimenter: Dr Mikkel Juelsholt
Experimenter: Mr Bartholomew Payne
Local Contact: Dr Duc Le
Experimenter: Dr Andrey Poletaev

DOI: 10.5286/ISIS.E.RB2620143

ISIS Experiment Number: RB2620143

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 Gregory Rees et al; (2026): Quantifying the Static and Dynamic Disorder in Li6PS5Cl using Dynamic Pair Distribution Function, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2620143

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