Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 143, Issue 18, Pages 6952-6961Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.1c00941
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Funding
- Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- CGS-D doctoral graduate scholarship
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A new fast ion-conducting lithium thioborate halide with perovskite topology and argyrodite-like lithium substructure has been reported, showing unprecedented lithium ion conductivity. Studies using single-crystal X-ray diffraction, neutron powder diffraction, and AIMD simulations elucidate the key factors influencing high lithium mobility.
We report a new fast ion-conducting lithium thioborate halide, Li6B7S13I, that crystallizes in either a cubic or tetragonal thioboracite structure, which is unprecedented in boron-sulfur chemistry. The cubic phase exhibits a perovskite topology and an argyrodite-like lithium substructure that leads to superionic conduction with a theoretical Li-ion conductivity of 5.2 mS cm(-1) calculated from ab initio molecular dynamics (AIMD). 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. Furthermore, we demonstrate that Li+ ordering in the tetragonal polymorph impedes lithium-ion conduction, thus highlighting the importance of the lithium substructure and lattice symmetry in dictating transport properties.
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