Fast Ion Conducting Thioboracite with a Perovskite Topology and Argyrodite-like Lithium Substructure

Structure of Li6B7S13I with fast Li ion conduction studied using ab-initio molecular dynamics simulations and electrochemical impedance spectroscopy measurements.

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

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DOI: 10.1021/jacs.1c00941

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