Exploring aliovalent substitutions in the lithium halide superionic conductor Li3-xIn1-xZrxCl6 (0 ≤ x ≤ 0.5)

Presented During:

08/01/2021: 1:40 PM - 2:00 PM


2021: 71st ACA Annual Meeting

Session Type:

Oral Talk 

Presenting Author :

Bianca Helm  
University of Muenster

Additional Author(s):

Roman Schlem  
University of Muenster
Björn Wankmiller  
University of Muenster
Ananya Banik  
University of Muenster
Ajay Gautam  
Justus-Liebig-University of Giessen
Justine Ruhl  
Justus-Liebig-University of Giessen
Cheng Li  
Oak Ridge National Laboratory
Michael Hansen  
University of Muenster
Wolfgang Zeier  
University of Muenster

Abstract Body:

Over the last years, the attention for the search of superionic materials shifted to the ternary rare-earth metal halides Li3MX6 (M = Y, Er, In; X = Cl, Br, I) because of their promising high room-temperature conductivities. To date, the influence of iso- or aliovalent substitutions within this material class is rarely understood due to the absence of substitution studies in the ternary halides which are a common tool to link changes in structure with the observed ionic transport. In this work, we investigate the impact of Zr substitution on the structure and ionic conductivity of Li3InCl6 (Li3-xIn1-xZrxCl6 with 0 ≤ x ≤ 0.5) using a combination of neutron diffraction, nuclear magnetic resonance and impedance spectroscopy. Analysis of high-resolution neutron diffraction data indicates a cation-site disorder as well as an additional tetrahedrally coordinated site, which has not been reported in Li3InCl6 yet. The newly introduced Li+ positions and the already known Li+ positions form a three-dimensional polyhedral network and therefore 3D diffusion is enabled. The Zr4+ substitution within Li3InCl6 induces non-uniform volume changes and increases the number of vacancies in the structure, all of which lead to an increasing ionic conductivity in this series of solid solutions.

Additional Information - ORAL (2021)

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1.2.2 Materials for Sustainability and Energy