TY - JOUR
AU - Helm, Bianca
AU - Schlem, Roman
AU - Wankmiller, Björn
AU - Banik, Ananya
AU - Gautam, Ajay
AU - Ruhl, Justine
AU - Li, Cheng
AU - Hansen, Michael Ryan
AU - Zeier, Wolfgang
TI - Exploring Aliovalent Substitutions in the Lithium Halide Superionic Conductor Li<sub>3– x</sub>In<sub>1– x</sub>Zr<sub>x</sub>Cl<sub>6</sub> (0 ≤ x ≤ 0.5)
JO - Chemistry of materials
VL - 33
IS - 12
SN - 0897-4756
CY - Washington, DC
PB - American Chemical Society
M1 - FZJ-2021-05019
SP - 4773 - 4782
PY - 2021
AB - In recent years, ternary halides Li<sub>3</sub>MX<sub>6</sub> (M = Y, Er, In; X = Cl, Br, I) have garnered attention assolid electrolytes due to their wide electrochemical stability window and favorable roomtemperatureconductivities. In this material class, the influences of iso- or aliovalentsubstitutions are so far rarely studied in-depth, despite this being a common tool for correlatingstructure and transport properties. In this work, we investigate the impact of Zr substitution onthe structure and ionic conductivity of Li<sub>3</sub>InCl<sub>6</sub> (Li<sub>3-x</sub>In<sub>1-x</sub>Zr<sub>x</sub>Cl<sub>6</sub> with 0 ≤ x ≤ 0.5) using acombination of neutron diffraction, nuclear magnetic resonance and impedance spectroscopy.Analysis of high-resolution diffraction data shows the presence of an additional tetrahedrallycoordinated lithium position together with cation site-disorder, both of which have not beenreported previously for Li<sub>3</sub>InCl<sub>6</sub>. This Li<sup>+</sup> position and cation disorder lead to the formation ofa three-dimensional lithium ion diffusion channel, instead of the expected two-dimensionaldiffusion. Upon Zr<sup>4+</sup> substitution, the structure exhibits non-uniform volume changes alongwith an increasing number of vacancies, all of which lead to an increasing ionic conductivity inthis series of solid solutions
LB - PUB:(DE-HGF)16
UR - <Go to ISI:>//WOS:000665651400048
DO - DOI:10.1021/acs.chemmater.1c01348
UR - https://juser.fz-juelich.de/record/903325
ER -
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