Journal Article

FZJ-2021-05019

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Exploring Aliovalent Substitutions in the Lithium Halide Superionic Conductor Li_{3– x}In_{1– x}Zr_xCl₆ (0 ≤ x ≤ 0.5)

Helm, B. ; Schlem, R. ; Wankmiller, B. ; Banik, A. ; Gautam, A. ; Ruhl, J. ; Li, C. ; Hansen, M. R. ; Zeier, W. (Corresponding author)FZJ*

2021
American Chemical Society Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/29390  doi:10.1021/acs.chemmater.1c01348

Abstract: 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 (Li_3-xIn_1-xZr_xCl₆ 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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Contributing Institute(s):

1. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IEK-12)

Research Program(s):

1. 1221 - Fundamentals and Materials (POF4-122) (POF4-122)
2. EProFest - Evaluation von Prozessen zur Produktion von Festkörperbatteriekomponenten (13XP0346B) (13XP0346B)

Appears in the scientific report 2021

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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