Structure and Diffusion Pathways in Li6PS5Cl Argyrodite from Neutron Diffraction, Pair-Distribution Function Analysis, and NMR

• DOI: 10.1021/acs.chemmater.0c02418
• Publication Date: 2020-09-14T19:19:12Z
• Authors: Ruth Schlenker; Anna-Lena Hansen; Anatoliy Senyshyn; Tatiana Zinkevich; Michael Knapp; Thomas Hupfer; Helmut Ehrenberg; Sylvio Indris
• Keywords: Pair Distribution Function

The interest in all solid-state batteries has increased notably over the last years. Reasons are, among others, demand for higher energy densities storage devices and considerable safety issues classical battery systems based on liquid electrolytes. One solution is usage of solid electrolytes systems. Because crystal structure highly correlates with ion migration, focus our work a detailed determination Li pathways electrolyte argyrodite-type Li6PS5Cl. With neutron diffraction an additional site was experimentally detected. comparison maximum entropy method differential bond valence analysis revealed hopping pathways. pair-distribution function analysis, distortion [PS4]3– tetrahedra resulting local monoclinic found. A modulation averaged out longer length scales to overall cubic that known from literature.