Superhalogen-based lithium superionic conductors

Fang, Hong; Wang, Shuo; Liu, Junyi; Sun, Qiang; Jena, Puru

doi:10.1039/c7ta01648d

Title: Superhalogen-based lithium superionic conductors

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c7ta01648d· OSTI ID:1493600

^[1]; Wang, Shuo ^[2]; Liu, Junyi ^[2]; Sun, Qiang ^[3]; Jena, Puru ^[1]

Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics
Peking Univ., Beijing (China). Department of Materials Science and Engineering
Peking Univ., Beijing (China). Department of Materials Science and Engineering and Center for Applied Physics and Technology

The development of cheap, durable, and safe inorganic solid electrolytes with superionic conductivity is the key for the next generation of all-solid metal-ion batteries. The recent discovery of antiperovskites with composition Li₃OA (A = halogen) shows promise in this regard. Here, we demonstrate the potential of a new class of antiperovskites where halogens are replaced by BH₄ superhalogens. In addition to maintaining the high ionic conductivity of Li₃OA, Li₃O(BH₄) is lightweight, mechanically flexible, thermodynamically more stable, and electronically more insulating than Li₃OA. By mixing BH₄ with Cl to make Li₃O(BH₄)_0.5Cl_0.5, we further show that the conductivity will be doubled. The Li⁺-ion conductivity of the new materials is of the order of 10^-4 to over 10^-3 S cm^-1 at room temperature and will be well above 10^-2 S cm^-1 at higher temperatures below the melting point. The conduction mechanism of the material is revealed by identifying the relationship between the orientational symmetry of the BH^4- rotors and the potential surface felt by the lithium ions.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

DOE Contract Number:: FG02-96ER45579; AC02-05CH11231

OSTI ID:: 1493600

Journal Information:: Journal of Materials Chemistry. A, Vol. 5, Issue 26; ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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