Journal Article

FZJ-2026-00029

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Rotational Stacking Faults in the Ionic Conductor $Li_3 ScCl_6$

Goldmann, B. A. (First author) ; Rosenbach, C. (First author) ; Evans, H. A. ; Helm, B. ; Wankmiller, B.FZJ* ; Maus, O. ; Suard, E. ; Nazar, L. F. ; Hansen, M. R. ; Morgan, B. J. ; Islam, M. S. (Corresponding author) ; Zeier, W. (Corresponding author)FZJ*

2025
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.chemmater.5c02303

Abstract: 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 $Li_3ScCl_6$. Synchrotron diffraction analysis shows that samples treated between 450 °C and 750 °C form the monoclinic $Li_3ScCl_6$ 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 $Li_3ScCl_6$ 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.

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Contributing Institute(s):

1. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IMD-4)

Research Program(s):

1. 1111 - Effective System Transformation Pathways (POF4-111) (POF4-111)

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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