%0 Journal Article
%A Helm, Bianca
%A Schlem, Roman
%A Wankmiller, Björn
%A Banik, Ananya
%A Gautam, Ajay
%A Ruhl, Justine
%A Li, Cheng
%A Hansen, Michael Ryan
%A Zeier, Wolfgang
%T 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)
%J Chemistry of materials
%V 33
%N 12
%@ 0897-4756
%C Washington, DC
%I American Chemical Society
%M FZJ-2021-05019
%P 4773 - 4782
%D 2021
%X 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
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000665651400048
%R 10.1021/acs.chemmater.1c01348
%U https://juser.fz-juelich.de/record/903325