Publications

“Liquid-like” Li sublattice in Mixed-Halide Argyrodites Li6-xPS5-xClBrx

Our collaborative work with Prof Hu’s group at Florida State University on “Tunable Lithium-Ion Transport in Mixed-Halide Argyrodites Li6-xPS5-xClBrx: An Unusual Compositional Space” has been published in Chemistry of Materials. In this work, we report a new compositional space of argyrodite superionic conductors, Li6−xPS5−xClBrx [0 ≤ x ≤ 0.8]. In particular, Li5.3PS4.3ClBr0.7 has a remarkably high ionic conductivity of 24 mS/cm at 25 °C and an extremely low lithium migration barrier of 0.155 eV that makes it highly promising for low-temperature operation. Using NMR and DFT calculations (performed by Swastika Banerjee from the Materials Virtual Lab), we show that bromination leads to co-occupancy of Cl-, Br- , and S2- at 4a/4d sites eventually resulting in a “liquid-like” Li-sublattice with a flattened energy landscape when x approaches 0.7.