Computationally Guided Discovery of the Sulfide Li3AlS3 in the Li-Al-S Phase Field: Structure and Lithium Conductivity.

ABSTRACT: With the goal of finding new lithium solid electrolytes by a combined computational-experimental method, the exploration of the Li-Al-O-S phase field resulted in the discovery of a new sulfide Li3AlS3. The structure of the new phase was determined through an approach combining synchrotron X-ray and neutron diffraction with 6Li and 27Al magic-angle spinning nuclear magnetic resonance spectroscopy and revealed to be a highly ordered cationic polyhedral network within a sulfide anion hcp-type sublattice. The originality of the structure relies on the presence of Al2S6 repeating dimer units consisting of two edge-shared Al tetrahedra. We find that, in this structure type consisting of alternating tetrahedral layers with Li-only polyhedra layers, the formation of these dimers is constrained by

SUBMITTER: Gamon J 

PROVIDER: S-EPMC7011735 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature