TY  - JOUR
AU  - Goldmann, Benedek A.
AU  - Rosenbach, Carolin
AU  - Evans, Hayden A.
AU  - Helm, Bianca
AU  - Wankmiller, Björn
AU  - Maus, Oliver
AU  - Suard, Emmanuelle
AU  - Nazar, Linda F.
AU  - Hansen, Michael Ryan
AU  - Morgan, Benjamin J.
AU  - Islam, M. Saiful
AU  - Zeier, Wolfgang
TI  - Rotational Stacking Faults in the Ionic Conductor $Li_3 ScCl_6$
JO  - Chemistry of materials
VL  - 37
IS  - 24
SN  - 0897-4756
CY  - Washington, DC
PB  - American Chemical Society
M1  - FZJ-2026-00029
SP  - 9858 - 9868
PY  - 2025
AB  - 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.
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1021/acs.chemmater.5c02303
UR  - https://juser.fz-juelich.de/record/1050211
ER  -