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- W4251342661 abstract "The lithium-argyrodites Li<sub>6</sub>PS<sub>5</sub><i>X</i> (<i>X</i> = Cl, Br, I) exhibit high lithium-ion conductivities, making them promising candidates for use in solid-state batteries. These solid electrolytes can show considerable substitutional <i>X</i><sup>−</sup>/S<sup>2−</sup> anion-disorder, with greater disorder typically correlated with higher lithium-ion conductivities. The atomic-scale effects of this anion site-disorder within the host lattice—in particular how lattice disorder modulates the lithium substructure—are not well understood. Here, we characterize the lithium substructure in Li<sub>6</sub>PS<sub>5</sub><i>X</i> (<i>X </i>= Cl, Br, I) as a function of temperature and anion site-disorder, using Rietveld refinements against temperature-dependent neutron diffraction data. Analysis of these high-resolution diffraction data reveals an additional lithium position previously unreported for Li<sub>6</sub>PS<sub>5</sub><i>X</i>argyrodites, suggesting that the lithium conduction pathway in these materials differs from the most common model proposed in earlier studies. Analysis of the Li<sup>+</sup> positions and their radial distributions reveals that greater inhomogeneityof the local anionic charge, due to <i>X</i><sup>−</sup>/S<sup>2−</sup> site-disorder, is associated with more spatially-diffuse lithium distributions. This observed coupling of site-disorder and lithium distribution provides a possible explanation for the enhanced lithium transport in anion-disordered lithium argyrodites, and highlights the complex interplay between anion configuration and lithium substructure in this family of superionic conductors." @default.
- W4251342661 created "2022-05-12" @default.
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- W4251342661 date "2020-06-29" @default.
- W4251342661 modified "2023-10-17" @default.
- W4251342661 title "On the Local Charge Inhomogeneity and Lithium Distribution in the Superionic Argyrodites Li6PS5X (X = Cl, Br, I)" @default.
- W4251342661 doi "https://doi.org/10.26434/chemrxiv.12360722" @default.
- W4251342661 hasPublicationYear "2020" @default.
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