DOI > 10.5291/ILL-DATA.5-21-1164

This proposal is publicly available since 06/02/2026

Title

Structure Determination of High Entropy Lithium Argyrodite Superionic Conductors

Abstract

High entropy stabilized materials and lithium superionic conductors are currently attracting tremendous research interest due to their unprecedent physical/chemical properties and enabler for solid state batteries respectively. In the present proposal, the concept of configurational high entropy, so far demonstrated for alloys and recently applied to ceramics is transferred to argyrodite-type Li-ion conductors by introducing high entropy via simultaneously introducing equimolar amounts of cations well as anionic species while maintaining the original crystal structure. For instance, Li6.67[Si0.33Ge0.33P0.33[]S2.5Se2.5][Cl0.33Br0.33I0.33] has been successfully prepared throughout the preliminary work, showing promising Li-ionic conductivity (> 3 mS/cm). However using X-ray diffraction it is impossible to exactly determine the Li positions/occupancies, necessary to understand Li-ion conduction in such materials. Thus, neutron diffraction is inevitable to fully solve the crystal structure of such novel high entropy superionic lithium conductors.

Experimental Report

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Data Citation

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

STRAUSS Florian; Claire V. Colin and RITTER Clemens. (2021). Structure Determination of High Entropy Lithium Argyrodite Superionic Conductors. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-21-1164

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Metadata

Experiment Parameters

  • Environment temperature

    -100 to 500°C
  • Experiment energy

    2.52

Sample Parameters

  • Formula

    • Li6PS5[Cl0.33Br0.33I0.33]
    • Li6PS2.5Se2.5[Cl0.33Br0.33I0.33]
    • Li6.5[Ge0.5P0.5]Se5[Cl0.33Br0.33I0.33]
    • Li6.67[Si0.33Ge0.33P0.33]S2.5Se2.5[Cl0.33Br0.33I0.33]
    • Li6.5[Ge0.5P0.5][S2.5Se2.5[Cl0.33Br0.33I0.33]
    • Li6PSe5[Cl0.33Br0.33I0.33]
    • Li6.67[Si0.33Ge0.33P0.33]S5[Cl0.33Br0.33I0.33]
    • Li6.67[Si0.33Ge0.33P0.33]Se5[Cl0.33Br0.33I0.33]
    • Li6.5[Ge0.5P0.5]S5[Cl0.33Br0.33I0.33]