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



Elias Sebti, Hayden Evans, Hengning Chen, Peter Richardson, Kelly White, Raynald Giovine, Krishna P. Koirala, Yaobin Xu, Eliovardo Gonzalez-Correa, Chongmin Wang, Craig Brown, Anthony Cheetham, Pieremanuele Canepa, Raphaele Clement


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, 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.
Journal of the American Chemical Society


Stacking Faults, Ion Conductor, diffraction, solid-state battery


Sebti, E. , Evans, H. , Chen, H. , Richardson, P. , White, K. , Giovine, R. , Koirala, K. , Xu, Y. , Gonzalez-Correa, E. , Wang, C. , Brown, C. , Cheetham, A. , Canepa, P. and Clement, R. (2022), Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor, Journal of the American Chemical Society (Accessed February 28, 2024)
Created April 5, 2022, Updated November 29, 2022