Site Disorder Drives Cyanide Dynamics and Fast Ion Transport in Li₆PS₅CN.

ABSTRACT: Halide argyrodite solid-state electrolytes of the general formula Li₆PS₅ X exhibit complex static and dynamic disorder that plays a crucial role in ion transport processes. Here, we unravel the rich interplay between site disorder and dynamics in the plastic crystal argyrodite Li₆PS₅CN and the impact on ion diffusion processes through a suite of experimental and computational methodologies, including temperature-dependent synchrotron powder X-ray diffraction, AC electrochemical impedance spectroscopy, ⁷Li solid-state NMR, and machine learning-assisted molecular dynamics simulations. Sulfide and (pseudo)halide site disorder between the two anion sublattices unilaterally improves long-range lithium diffusion irrespective of the (p

SUBMITTER: Ray CE 

PROVIDER: S-EPMC11467833 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature