Local Charge Inhomogeneity and Lithium Distribution
in the Superionic Argyrodites Li6PS5X (X = Cl,
Br, I)
Posted on 2020-07-16 - 18:36
The lithium argyrodites Li6PS5X (X = 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 X–/S2– anion disorder, typically correlated with higher lithium-ion conductivities.
The atomic-scale effects of this anion site disorder within the host
latticein particular how lattice disorder modulates the lithium
substructureare not well understood. Here, we characterize
the lithium substructure in Li6PS5X 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 Li6PS5X argyrodites,
suggesting that the lithium conduction pathway in these materials
differs from the most common model proposed in earlier studies. An
analysis of the Li+ positions and their radial distributions
reveals that greater inhomogeneity of the local anionic charge, due
to X–/S2– 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 the anion configuration
and lithium substructure in this family of superionic conductors.
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Minafra, Nicolò; Kraft, Marvin A.; Bernges, Tim; Li, Cheng; Schlem, Roman; Morgan, Benjamin J.; et al. (2020). Local Charge Inhomogeneity and Lithium Distribution
in the Superionic Argyrodites Li6PS5X (X = Cl,
Br, I). ACS Publications. Collection. https://doi.org/10.1021/acs.inorgchem.0c01504