Scientific Achievement
Li6B7S13I is the first of a new class of Li ion conducting solid electrolyte materials, with promising properties for all-solid-state batteries.
Significance and Impact
Development of new solid electrolytes and an understanding of their structures influence on ion transport is essential to enable the next generation of lithium-ion batteries.
Research Details
- Li6B7S13I crystallizes in a cubic thioboracite structure, which is unprecedented in boron-sulfur chemistry.
- Ab initio molecular dynamics (AIMD) simulations show superionic conduction with a theoretical Li ion conductivity of 5.2 mS cm–1.
- Combined single-crystal X-ray diffraction, neutron powder diffraction, and AIMD simulations elucidate the Li ion conduction pathways through 3D intra- and intercage connections and Li-ion site disorder, which are all essential for high lithium mobility.
- Tetragonal Li6B7S13I thioboracite also obtained, but shows lower conductivity due to lithium ordering
