The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study

Leonid Kahle1*, Xi Cheng2, Tobias Binninger3, Steven D. Lacey4, Aris Marcolongo3, Federico Zipoli3, Elisa Gilardi2, Claire Villevieille4, Mario El Kazzi4, Nicola Marzari1, Daniele Pergolesi2

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland

3 IBM Research–Zurich, CH-8803 Rüschlikon, Switzerland

4 Electrochemistry Laboratory, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland

* Corresponding authors emails:
DOI10.24435/materialscloud:2019.0068/v1 [version v1]

Publication date: Oct 25, 2019

How to cite this record

Leonid Kahle, Xi Cheng, Tobias Binninger, Steven D. Lacey, Aris Marcolongo, Federico Zipoli, Elisa Gilardi, Claire Villevieille, Mario El Kazzi, Nicola Marzari, Daniele Pergolesi, The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study, Materials Cloud Archive 2019.0068/v1 (2019), doi: 10.24435/materialscloud:2019.0068/v1.


We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of ∼0.29 eV and a high ionic conductivity of 5.7×10−4 S cm−1 at room temperature (300 K). We find evidence for a wide electrochemical stability window from both calculations and experiments, suggesting its viable use as a solid-state electrolyte in next-generation solid-state Li-ion batteries. To assess its applicability in an electrochemical energy storage system, we performed electrochemical impedance spectroscopy measurements on multicrystalline pellets, finding substantial ionic conductivity, if below the values predicted from simulation. We further elucidate the relationship between synthesis conditions and the observed ionic conductivity using X-ray diffraction, inductively coupled plasma optical emission spectrometry, and X-ray photoelectron spectroscopy, and study the effects of Zr and Mo doping.

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File name Size Description
6.9 GiB This zip file contains the classical trajectories of Li7TaO6. How the folders are structured is described in the README.
1.1 GiB This AiiDA export file contains the first-principles molecular dynamics trajectories, all produced and stored with AiiDA.
1.3 KiB The README contains information on the main content. It describes the AiiDA export file that contains the first-principles molecular dynamics trajectories and the folder structure where the classical trajectories are saved.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.


molecular dynamics MARVEL/Inc1 electrochemical stability polarizable force-fields density-functional theory solid-state electrolyte Li-ion batteries

Version history:

2019.0068/v1 (version v1) [This version] Oct 25, 2019 DOI10.24435/materialscloud:2019.0068/v1