Local Charge Inhomogeneity and Lithium Distribution in the Superionic Argyrodites LiPSX (X = Cl, Br, I).

The lithium argyrodites LiPSX (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/S anion 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.

Local Structure and Influence of Sb Substitution on the Structure-Transport Properties in AgBiSe.

Owing to their intrinsically low thermal conductivity and chemical diversity, materials within the I-V-VI family, and especially AgBiSe, have recently attracted interest as promising thermoelectric materials. However, further investigations are needed in order to develop a more fundamental understanding of the origin of the low thermal conductivity in AgBiSe, to evaluate possible stereochemical activity of the 6s lone pair of Bi, and to further elaborate on chemical design approaches for influencing the occurring phase transitions. In this work, a combination of temperature-dependent X-ray diffraction, Rietveld refinements of laboratory X-ray diffraction data, and pair distribution function analyses of synchrotron X-ray diffraction data is used to tackle the influence of Sb substitution within AgBiSbSe (0 ⩽ ⩽ 0.

Competing Structural Influences in the Li Superionic Conducting Argyrodites LiPSSe Br (0 ≤ x ≤ 1) upon Se Substitution.

Lithium-ion conducting argyrodites have recently attracted significant interest as solid electrolytes for solid-state battery applications. In order to enhance the utility of materials in this class, a deeper understanding of the fundamental structure-property relationships is still required. Using Rietveld refinements of X-ray diffraction data and pair distribution function analysis of neutron diffraction data, coupled with electrochemical impedance spectroscopy and speed of sound measurements, the structure and transport properties within LiPSSe Br (0 ≤ x ≤ 1) have been monitored with increasing Se content.