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024 7 _ |a 10.1021/acs.chemmater.1c01348
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100 1 _ |a Helm, Bianca
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245 _ _ |a Exploring Aliovalent Substitutions in the Lithium Halide Superionic Conductor Li3– xIn1– xZrxCl6 (0 ≤ x ≤ 0.5)
260 _ _ |a Washington, DC
|c 2021
|b American Chemical Society
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520 _ _ |a In recent years, ternary halides Li3MX6 (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 Li3InCl6 (Li3-xIn1-xZrxCl6 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 Li3InCl6. This Li+ position and cation disorder lead to the formation ofa three-dimensional lithium ion diffusion channel, instead of the expected two-dimensionaldiffusion. Upon Zr4+ 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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700 1 _ |a Schlem, Roman
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700 1 _ |a Wankmiller, Björn
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700 1 _ |a Banik, Ananya
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700 1 _ |a Gautam, Ajay
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700 1 _ |a Ruhl, Justine
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700 1 _ |a Li, Cheng
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700 1 _ |a Hansen, Michael Ryan
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700 1 _ |a Zeier, Wolfgang
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773 _ _ |a 10.1021/acs.chemmater.1c01348
|g Vol. 33, no. 12, p. 4773 - 4782
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|t Chemistry of materials
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856 4 _ |u https://juser.fz-juelich.de/record/903325/files/acs.chemmater.1c01348.pdf
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856 4 _ |y Published on 2021-06-08. Available in OpenAccess from 2022-06-08.
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