2019/10/24 by Leonid Kahle, Xi Cheng, Tobias Binninger +9
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advanced Battery Materials and Technologies #Advanced Battery Technologies Research #Advancements in Battery Materials #Analytical Chemistry (journal) #Chemical and Physical Properties of Materials #Chemical engineering #Chemistry #Conductivity #Dielectric spectroscopy #Diffusion #Doping #Electrochemical window #Electrochemistry #Electrode #Electrolyte #Fast ion conductor #Ion #Ionic bonding #Ionic conductivity #Materials science #Optoelectronics #Physical chemistry #Thermodynamics #X-ray photoelectron spectroscopy #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.ssi.2020.115226
published as Solid State Ionics 347, 115226 (2020)
arxiv created 2019/10/24 · openalex publication_date 2020/03/11 · arxiv updated 2021/06/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
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.