The Role of the A Site Element on Ionic Conductivity in Solid Halide Materials
Kit Barker a, Stephen Skinner a, Ainara Aguadero a b, Ieuan Seymour a
a Department of Materials, Royal School of Mines Imperial College London, Prince Consort Road, United Kingdom
b Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC 28049 Madrid, Spain, Sor Juana Inés de la Cruz, ICMM, 3, Madrid, Madrid, Spain
Materials for Sustainable Development Conference (MATSUS)
Proceedings of Materials for Sustainable Development Conference (MAT-SUS) (NFM22)
#BATTERIES - Solid State Batteries: Advances and challenges on materials, processing and characterization
Barcelona, Spain, 2022 October 24th - 28th
Organizers: Alex Morata, Albert Tarancón and Ainara Aguadero
Contributed talk, Kit Barker, presentation 243
Publication date: 11th July 2022

The development of high performance all-solid-state batteries relies on the development of solid electrolytes that have high conductivity, wide chemical, electrochemical and mechanical stability and are easy to process at low temperatures. Halide-type solid electrolytes are a relatively new class of solid electrolytes being studied owing to their compatibility with high voltage cathodes and processability at low temperatures however few structures are known that possess high ionic conductivities within the halide family. Li2ZrCl6 is one such material that demonstrates moderate ionic conductivity of 10-6 S/cm while Cu2ZrCl6 exhibits conductivities several orders of magnitude higher. Understanding the factors affecting lithium mobility in A2ZrCl6 can aid the design of novel solid-halide electrolytes with tailored frameworks for high ionic conductivity.


In this work, we investigate the composition A2ZrCl6 where A is a monovalent cation and the role the A site element has on the crystal structure, ionic conductivity and the associated migration pathways. We demonstrate via long timescale dynamics i.e. kinetic Monte Carlo (KMC) and molecular dynamics (MD) that the A site element does affect the A+ ionic conductivity of the material. In general, the more covalent character the A site element possesses the higher ionic conductivity the material exhibits. These results provide a basis to understanding the origin of fast ion transport in solid halide materials.

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