A Lattice Dynamical Approach for Finding the Lithium Superionic Conductor Li3ErI6

20 January 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Driven by the increasing attention that the superionic conductors Li3MX6 (M = Y, Er, In, La; X = Cl, Br, I) have gained recently for the use of solid-state batteries, and the idea that a softer, more polarizable anion sublattice is beneficial for ionic transport, here we report Li3ErI6, the first experimentally-obtained iodine-based compound within this material system of ionic conductors. Using a combination of synchrotron and neutron diffraction, we elucidate the structure, the lithium positions and possible diffusion pathways of Li3ErI6. Temperature-dependent impedance spectroscopy shows low activation energies of 0.37 and 0.38 eV alongside promising ionic conductivities of 0.65 mS·cm-1 and 0.39 mS·cm-1directly after ball milling and the subsequently annealed Li3ErI6, respectively. Speed of sound measurements are used to determine the Debye frequency of the lattice as a descriptor of the lattice dynamics and overall lattice softness, and Li3ErI6 is compared to the known material Li3ErCl6. The softer, more polarizable framework from the iodide anion leads to improved ionic transport, showing that the idea of softer lattices holds up in this class of materials. This work provides Li3ErI6 as an interesting novel framework for optimization in the class of halide-based ionic conductors.


Ionic conductivity
lattice dynamics
lithium conducting halides
superionic conductor

Supplementary materials

Supporting Information


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.