Work

Computational insights into the superionic behavior of amorphous lithium oxyhalide 1.6Li2O-TaCl5 solid electrolyte

Year: 2026

Type: article

Abstract: Inorganic solid electrolyte (SE)-based all-solid-state batteries have attracted huge attention as a potential next-generation energy storage technology. Among them, halide compounds are especially interesting candidates for SEs owing to their remarkable ionic conductivity (≥ 11 mS cm −1 ) at room temperature, great oxidation stability and deformability. This work presents a sophisticated computational approach to examine the phase stability, ionic conductivity, electrochemical behavior and compatibility with typical cathode materials, of lithium oxyhalide (1.6Li 2 O-TaCl 5 ; named as LOTC) which has exhibited an excellent ionic conductivity (∼13.8 mS cm −1 ) at room temperature. Different from the prevailing mechanisms based on concerted Li-ion motions and rotations of anions, vibrations of Cl − anions and dynamic Li Cl interactions via Li Cl networks are key to the fast movement of Li-ions in amorphous LOTC. The results also indicate that the LOTC structure is thermodynamically metastable and the interface of LOTC with LiFePO 4 and LiMn 1.5 Ni 0.5 O 4 cathodes exhibits significantly improved chemical stability. The results provide fresh insights for creating effective materials for solid-state technologies and demonstrate the potential of LOTC for use in high-performance energy storage systems.

Source: Journal of Energy Storage

DOI: 10.1016/j.est.2025.120331

Authors: Adil Saleem, Junquan Ou, Leon L. Shaw, Bushra Jabar, Mehwish Khalid Butt

Institutions: Illinois Institute of Technology, Leibniz Institute for Solid State and Materials Research, Northwestern Polytechnical University

Language: English

Topic: Advanced Battery Materials and Technologies

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: hybrid

Estimated APC paid: $3,560