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000903325 1001_ $$0P:(DE-HGF)0$$aHelm, Bianca$$b0
000903325 245__ $$aExploring 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)
000903325 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2021
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000903325 520__ $$aIn 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
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000903325 7001_ $$0P:(DE-HGF)0$$aSchlem, Roman$$b1
000903325 7001_ $$0P:(DE-HGF)0$$aWankmiller, Björn$$b2
000903325 7001_ $$0P:(DE-HGF)0$$aBanik, Ananya$$b3
000903325 7001_ $$0P:(DE-HGF)0$$aGautam, Ajay$$b4
000903325 7001_ $$0P:(DE-HGF)0$$aRuhl, Justine$$b5
000903325 7001_ $$0P:(DE-Juel1)172659$$aLi, Cheng$$b6
000903325 7001_ $$00000-0001-7114-8051$$aHansen, Michael Ryan$$b7
000903325 7001_ $$0P:(DE-Juel1)184735$$aZeier, Wolfgang$$b8$$eCorresponding author
000903325 773__ $$0PERI:(DE-600)1500399-1$$a10.1021/acs.chemmater.1c01348$$gVol. 33, no. 12, p. 4773 - 4782$$n12$$p4773 - 4782$$tChemistry of materials$$v33$$x0897-4756$$y2021
000903325 8564_ $$uhttps://juser.fz-juelich.de/record/903325/files/acs.chemmater.1c01348.pdf$$yRestricted
000903325 8564_ $$uhttps://juser.fz-juelich.de/record/903325/files/Helm1.pdf$$yPublished on 2021-06-08. Available in OpenAccess from 2022-06-08.
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