New Li3Y(PS4)2 and Li5PS4Cl2 Superionic Conductors

Zhuoying’s first author paper on “Li3Y(PS4)2 and Li5PS4Cl2, New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations” has just been published in Chemistry of Materials (Special Issue on High-Throughput Functional Materials Discovery). In this work, we propose two new lithium superionic conductors, Li3Y(PS4)2 and Li5PS4Cl2, that are predicted to have excellent ionic conductivity and potentially better stability at the interfaces compared to current state-of-the-art superionic conductors. We welcome experimental researchers to attempt synthesis of these compounds and validation of our predictions!