Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Sebti, Elias; Evans, Hayden A.; Chen, Hengning; Richardson, Peter M.; White, Kelly M.; Giovine, Raynald; Koirala, Krishna Prasad; Xu, Yaobin; Gonzalez-Correa, Eliovardo; Wang, Chongmin; Brown, Craig M.; Cheetham, Anthony K.; Canepa, Pieremanuele; Clément, Raphaële J.

doi:10.1021/jacs.1c11335

Title: Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Journal Article · Thu Mar 24 00:00:00 EDT 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.1c11335· OSTI ID:1971581

^[1];

^[2]; Chen, Hengning ^[3];

^[1]; White, Kelly M. ^[4]; Giovine, Raynald ^[1]; Koirala, Krishna Prasad ^[5];

^[6]; Gonzalez-Correa, Eliovardo ^[1];

^[6];

^[2];

^[7];

^[8];

^[1]

Materials Department, University of California, Santa Barbara, California 93106, United States, Materials Research Laboratory, University of California, Santa Barbara, California 93106, United States
Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States
Department of Materials Science and Engineering, National University of Singapore, 9 Engineering Drive 1, 117575, Singapore
Chemistry and Biochemistry Department, University of California, Santa Barbara, California 93106, United States, Materials Research Laboratory, University of California, Santa Barbara, California 93106, United States
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States
Materials Department, University of California, Santa Barbara, California 93106, United States, Department of Materials Science and Engineering, National University of Singapore, 9 Engineering Drive 1, 117575, Singapore, Materials Research Laboratory, University of California, Santa Barbara, California 93106, United States
Department of Materials Science and Engineering, National University of Singapore, 9 Engineering Drive 1, 117575, Singapore, Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, 117585, Singapore

In the pursuit of urgently needed, energy dense solid-state batteries for electric vehicle and portable electronics applications, halide solid electrolytes offer a promising path forward with exceptional compatibility against high-voltage oxide electrodes, tunable ionic conductivities, and facile processing. For this family of compounds, synthesis protocols strongly affect cation site disorder and modulate Li⁺ mobility. In this work, we reveal the presence of a high concentration of stacking faults in the superionic conductor Li₃YCl₆ and demonstrate a method of controlling its Li⁺ conductivity by tuning the defect concentration with synthesis and heat treatments at select temperatures. Leveraging complementary insights from variable temperature synchrotron X-ray diffraction, neutron diffraction, cryogenic transmission electron microscopy, solid-state nuclear magnetic resonance, density functional theory, and electrochemical impedance spectroscopy, we identify the nature of planar defects and the role of nonstoichiometry in lowering Li⁺ migration barriers and increasing Li site connectivity in mechanochemically synthesized Li₃YCl₆. We harness paramagnetic relaxation enhancement to enable ⁸⁹Y solid-state NMR and directly contrast the Y cation site disorder resulting from different preparation methods, demonstrating a potent tool for other researchers studying Y-containing compositions. With heat treatments at temperatures as low as 333 K (60 °C), we decrease the concentration of planar defects, demonstrating a simple method for tuning the Li⁺ conductivity. Findings from this work are expected to be generalizable to other halide solid electrolyte candidates and provide an improved understanding of defect-enabled Li⁺ conduction in this class of Li-ion conductors.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-76RLO1830; AC02-06CH11357; AC05-76RL01830

OSTI ID:: 1971581

Alternate ID(s):: OSTI ID: 1862219; OSTI ID: 1864581; OSTI ID: 1864582

Report Number(s):: PNNL-SA-170914

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Vol. 144 Journal Issue: 13; ISSN 0002-7863

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

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