A Descriptor for Non‐Arrhenius Ion Transport Enables Design of Sulfide Superionic Conductors
5 affiliations
- 1Institute of Energy Technologies – Fundamental Electrochemistry (IET‐1) Forschungszentrum Jülich Jülich Germany
- 2Institute of Physical Chemistry RWTH Aachen University Aachen Germany
- 3College of Energy Xiamen University Xiamen China
- 4High Power Research Laboratory Sparks Nevada USA
- 5Faculty of Mechanical Engineering RWTH Aachen University Aachen Germany
Abstract
Non‐Arrhenius ion transport is increasingly observed in solid electrolytes but remains difficult to compare across materials or use in screening. A curated database of 867 conductivity‐temperature entries from thio‐LISICON and LGPS‐type sulfides is used to introduce Meyer–Neldel deviation (MND), a physics‐informed, material‐level descriptor of temperature‐dependent changes in apparent activation energy. More than 40% of the analyzed sulfide electrolytes show notable deviations from linear Arrhenius behavior. MND separates low‐conductivity/high‐barrier and superionic/low‐barrier regimes associated with ionic‐radius mismatch, electronegativity difference, configurational entropy, and mixing thermodynamics, while providing a more informative learning target than single‐value activation energies. Sensitivity analyses indicate that material‐level trends remain reasonably robust to variations in conductivity, reference temperature, and sampling density. Application to a reprocessed dataset of 160 compositions and 2,410 conductivity‐temperature entries across seven electrolyte families supports broader applicability. MND‐guided screening of 171 Li10Ge x Si y Sn z P2S12 compositions prioritizes Li10Ge0.3Si0.15Sn0.55P2S12, which exhibits a room‐temperature conductivity of 7.21 mS cm− 1, an apparent activation energy of 0.288 eV, and weak non‐Arrhenius behavior consistent with prediction. Evaluation of a second composition further supports the multistage screening strategy. These results position MND as a chemically interpretable representation for quantifying, learning, and screening temperature‐dependent ion transport.
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BibTeX
@article{zhou2026descriptor,
title = {{A Descriptor for Non‐Arrhenius Ion Transport Enables Design of Sulfide Superionic Conductors}},
author = {Han Zhou and Xiaoxuan Chen and Hermann Tempel and Yong Yang and Boryann Liaw and Shicheng Yu and Rüdiger‐A. Eichel},
journal = {Angewandte Chemie (International Ed. in English)},
year = {2026},
month = sep,
doi = {10.1002/anie.4940262},
url = {https://doi.org/10.1002/anie.4940262},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - A Descriptor for Non‐Arrhenius Ion Transport Enables Design of Sulfide Superionic Conductors
AU - Han Zhou
AU - Xiaoxuan Chen
AU - Hermann Tempel
AU - Yong Yang
AU - Boryann Liaw
AU - Shicheng Yu
AU - Rüdiger‐A. Eichel
PY - 2026
DA - 2026/09/19
JO - Angewandte Chemie (International Ed. in English)
DO - 10.1002/anie.4940262
UR - https://doi.org/10.1002/anie.4940262
AB - Non‐Arrhenius ion transport is increasingly observed in solid electrolytes but remains difficult to compare across materials or use in screening. A curated database of 867 conductivity‐temperature entries from thio‐LISICON and LGPS‐type sulfides is used to introduce Meyer–Neldel deviation (MND), a physics‐informed, material‐level descriptor of temperature‐dependent changes in apparent activation energy. More than 40% of the analyzed sulfide electrolytes show notable deviations from linear Arrhenius behavior. MND separates low‐conductivity/high‐barrier and superionic/low‐barrier regimes associated with ionic‐radius mismatch, electronegativity difference, configurational entropy, and mixing thermodynamics, while providing a more informative learning target than single‐value activation energies. Sensitivity analyses indicate that material‐level trends remain reasonably robust to variations in conductivity, reference temperature, and sampling density. Application to a reprocessed dataset of 160 compositions and 2,410 conductivity‐temperature entries across seven electrolyte families supports broader applicability. MND‐guided screening of 171 Li10Ge x Si y Sn z P2S12 compositions prioritizes Li10Ge0.3Si0.15Sn0.55P2S12, which exhibits a room‐temperature conductivity of 7.21 mS cm− 1, an apparent activation energy of 0.288 eV, and weak non‐Arrhenius behavior consistent with prediction. Evaluation of a second composition further supports the multistage screening strategy. These results position MND as a chemically interpretable representation for quantifying, learning, and screening temperature‐dependent ion transport.
SN - 1433-7851
SN - 1521-3773
ER -