DOI > 10.5291/ILL-DATA.5-24-664

This proposal is publicly available since 07/12/2026

Title

Unravelling the structure-transport correlations in Li3-xIn1-xZrxCl6

Abstract

The rare-earth halides Li3MX6 (M = Y, Er, In; X = Cl, Br, I) show promising high potential electrochemical stabilities and ionic conductivities in the mS/cm range, which is comparable to the lithium thiophosphates. Currently, the knowledge about the impact of isovalent or aliovalent substitutions within these compounds is very limited, which is usually a very well-known strategy to tune the ionic transport properties. In preliminary data, we observed a significant enhancement in ionic conductivity of Li3InCl6 substituting In with Zr which needs further investigation. Therefore, we propose neutron diffraction experiments in the series of solid solutions Li3-xIn1-xZrxCl6 (x = 0-0.5) to correlate the structural impact of the Zr-substitution with the transport behaviour in order to determine the Li substructure and find structure-property relationships.

Experimental Report

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Data Citation

The recommended format for citing this dataset in a research publication is in the following format:

ZEIER Wolfgang; BANIK Ananya; HELM Bianca and SUARD Emmanuelle. (2021). Unravelling the structure-transport correlations in Li3-xIn1-xZrxCl6. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-24-664

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Metadata

Experiment Parameters

  • Environment temperature

    Room temp
  • Experiment energy

    1.54 Angstrom
  • Experiment res energy

    high resolution

Sample Parameters

  • Formula

    • Li2.9In0.9Zr0.1Cl6
    • Li2.7In0.7Zr0.3Cl6
    • Li3InCl6
    • Li2.8In0.8Zr0.2Cl6
    • Li2.6In0.6Zr0.4Cl6
    • Li2.5In0.5Zr0.5Cl6
    • Li, Sc, Cl element and Li2Sc2/3Cl4 (Total sample 5)
    • Li, Sc, Mg, Cl element and Li2+xSc2/3-XMgxCl4 (Total sample 3)
    • Li, Sc, Zr, Cl element and Li2-xSc2/3-xZrxCl4 (Total sample 3)