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We investigate the influence of Br$^-$/S$^{2-}$ site-exchange on lithiumdiffusion in the agyrodite-type solid electrolyte Li$_6$PS$_5$Br by ab-initiomolecular dynamics simulations. Based on the calculated trajectories a newmechanism for the internal lithium reorganization within the Li-cages aroundthe $4d$ sites is identified. This reorganization mechanism is highly concertedand cannot be described by one single rotation axis only. Simulations withBr$^-$/S$^{2-}$ defects reveal that Li$^._i$ interstitials are the dominantmobile charge carriers, which originate from Frenkel pairs. These are formedbecause Br$^._\text{S}$ defects on the $4d$ sites cause the transfer of one oreven two Li$^._i$ to the neighboring 12 cages. The lithium interstitials thencarry out intercage jumps via interstitial and interstitialcy mechanisms. Withthat, one single Br$^._\text{S}$ defect enables Li diffusion over an extendedspatial area explaining why low degrees of site-exchange are sufficient totrigger superionic conduction. The vacant sites of the Frenkel pairs, namelyV$'_\text{Li}$, are mostly immobile and bound to the Br$^._\text{S}$ defect. Toa lesser degree also S$'_\text{Br}$ defects induce disturbances in the lithiumdistribution and act as sinks for lithium interstitials restricting theLi$^._i$ motion to the vicinity of the S$'_\text{Br}$ defect.

philosophical transactions - royal society. mathematical, physical and engineering sciences/philosophical transactions - royal society. mathematical, physical and engineering sciences

Influence of Br$^{-}$/S$^{2-}$ site-exchange on Li diffusion mechanism in Li$_6$PS$_5$Br -- a computational study