Rotational Stacking Faults in the Ionic Conductor Li <sub>3</sub> ScCl <sub>6</sub>
Halide-based solid electrolytes have gained recent interest due to their promising ionic conductivity and wide electrochemical stability window, but the influence of synthesis conditions on structure is not fully characterized. Here, we report a combined experimental and computational study of the effect of thermal treatment temperature on the structure and Li+ conduction dynamics of the superionic halide Li3ScCl6. Synchrotron diffraction analysis shows that samples treated between 450 °C and 750 °C form the monoclinic Li3ScCl6 structure and contain rotational stacking faults, whose density increases with thermal treatment temperature and mechanical processing time. Impedance spectroscopy, nuclear magnetic resonance spectroscopy, and molecular dynamics simulations using machine-learned interatomic potentials, however, indicate that these faults have a negligible effect on long-range Li+ conductivity, though local Li+ dynamics are modified. This work demonstrates that Li3ScCl6 maintains robust transport properties despite rotational stacking faults, and highlights the importance of in-depth structural analyses for understanding the relationships between synthesis protocols, structure, and ionic transport in halide solid electrolytes.
Authors
- Emmanuelle Suard (ORCID: https://orcid.org/0000-0001-5966-5929)
- Björn Wankmiller
- Wolfgang G. Zeier (ORCID: https://orcid.org/0000-0001-7749-5089)
- Benedek A. Goldmann (ORCID: https://orcid.org/0000-0002-5194-6598)
- Benjamin J. Morgan (ORCID: https://orcid.org/0000-0002-3056-8233)
- Carolin Rosenbach
- Hayden A. Evans (ORCID: https://orcid.org/0000-0002-1331-4274)
- Linda F. Nazar (ORCID: https://orcid.org/0000-0002-3314-8197)
- Oliver Maus
- Bianca Helm
- Michael Ryan Hansen (ORCID: https://orcid.org/0000-0001-7114-8051)
- M. Saiful Islam (ORCID: https://orcid.org/0000-0003-3882-0285)
Institutions
- National Institute of Standards and Technology (US)
- University of Waterloo (CA)
- Forschungszentrum Jülich (DE)
- University of Münster (DE)
- Battery Park (US)
- University of Oxford (GB)
- Institut Laue-Langevin (FR)
- Institute of Nanotechnology (GB)
- National Institute of Standards (EG)
- Helmholtz-Institute Münster (DE)
- Center of Research and Technologic Development in Electrochemistry (MX)
- Institute for Nuclear Research (UA)
- University of Bath (GB)
- University of Bayreuth (DE)
Publication Details
- Journal
- Chemistry of Materials
- Published
- 2025-12-02
- DOI
- https://doi.org/10.1021/acs.chemmater.5c02303
- Primary Topic
- Advanced Battery Materials and Technologies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- U.S. Department of Energy
- Deutsche Forschungsgemeinschaft
- Bundesministerium für Bildung und Forschung
- National Institute of Standards and Technology
- Office of Science
- Basic Energy Sciences
- Argonne National Laboratory