TY  - JOUR
AU  - Rosenbach, Carolin
AU  - Helm, Bianca
AU  - Suard, Emmanuelle
AU  - Lotsch, Bettina V.
AU  - Bette, Sebastian
AU  - Zeier, Wolfgang G.
TI  - Assessing the Impact of $Li^+$ Concentration and Stacking Faults in the Aliovalent-Substituted Ionic Conductor $Li_3ScCl_6$
JO  - Inorganic chemistry
VL  - 64
IS  - 25
SN  - 0020-1669
CY  - Washington, DC
PB  - American Chemical Society
M1  - FZJ-2025-02910
SP  - 12698-12707
PY  - 2025
AB  - Halide electrolytes have gained interest due to their decent conductivities in the $mS·cm^{–1}$ range and wide electrochemical stability windows. The ionic transport can be influenced by changing the $Li^+$ concentration in the structure. Due to the high cost of the rare-earth elements in the halide electrolytes, the substitution of lower-cost elements is favored. Based on the idea of changing the $Li^+$ concentration and substituting with low-cost elements, the two substitution series $Li_{3–x}Sc_{1–x}Zr_xCl_6$ and $Li_{3–x}Sc_{1–x}Mg_xCl_6$ (0 ≤ $x$ ≤ 0.3) are investigated in this work. Structural information was obtained by X-ray and neutron diffraction and combined with transport properties obtained by impedance spectroscopy. Two main transport influencing factors were found: The $Li^+$ concentration and the c/a lattice parameter. The occupation of the $Li^+$-only layers seems to affect the lattice parameter in the c-direction. However, the structural refinement was not straightforward as stacking faults appear in layered halide materials that complicate the refinements, and the substitution with $Mg^{2+}$ seems to influence the extent of stacking fault formation. Overall, this work highlights the need to consider several factors in halide materials to correlate the structure–transport processes.
LB  - PUB:(DE-HGF)16
C6  - 40506260
UR  - <Go to ISI:>//WOS:001508746800001
DO  - DOI:10.1021/acs.inorgchem.5c01371
UR  - https://juser.fz-juelich.de/record/1043534
ER  -