Understanding the local structure of Li6PS5X (X = Cl, Br, I) and its impact on Li migration – a neutron PDF study

DOI

Cubic Argyrodites, Li6PS5X, are promising candidates for solid state electrolytes and much effort is put in understanding their structure property relation. NMR studies revealed, that within the anion sublattice, Cl- and Br- tend to be statistically distributed, while I- occupies a separate crystallographic position. It is of immediate need to understand the role of occupational defects and distortions in these materials in detail, since such structural peculiarities highly correlate with ion migration. A review of the effect of lattice distortions and ion migration barriers revealed a discrepancy between proposed mechanisms for Argyrodites and other solid state electrolytes, indicating that the defect structure is not well understood yet. Based on our early RT XPDF results, we have strong indications to believe that the understanding of the structure so far may be too simplified.

Identifier
DOI https://doi.org/10.5286/ISIS.E.RB1920392-1
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/105601892
Provenance
Creator Professor David Keen; Dr Michael Knapp; Dr Anna Hansen
Publisher ISIS Neutron and Muon Source
Publication Year 2022
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2019-09-20T07:30:00Z
Temporal Coverage End 2019-09-24T07:56:01Z