{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Sebti E"],"funding":["U.S. Department of Energy","Ministry of Education - Singapore","National Research Foundation Singapore","National Research Council","National Science Foundation"],"pagination":["5795-5811"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8991002"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["144(13)"],"pubmed_abstract":["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<sup>+</sup> mobility. In this work, we reveal the presence of a high concentration of stacking faults in the superionic conductor Li<sub>3</sub>YCl<sub>6</sub> and demonstrate a method of controlling its Li<sup>+</sup> 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<sup>+</sup> migration barriers and increasing Li site connectivity in mechanochemically synthesized Li<sub>3</sub>YCl<sub>6</sub>. We harness paramagnetic relaxation enhancement to enable <sup>89</sup>Y 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<sup>+</sup> 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<sup>+</sup> conduction in this class of Li-ion conductors."],"journal":["Journal of the American Chemical Society"],"pubmed_title":["Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor."],"pmcid":["PMC8991002"],"funding_grant_id":["DE-AC05-76RLO1830","DMR 1720256","NRFF12-2020-0012","1650114","R-284-000-186-133"],"pubmed_authors":["Wang C","Richardson PM","Giovine R","Gonzalez-Correa E","Brown CM","Koirala KP","Chen H","Clement RJ","Sebti E","White KM","Canepa P","Evans HA","Cheetham AK","Xu Y"],"additional_accession":[]},"is_claimable":false,"name":"Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor.","description":"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<sup>+</sup> mobility. In this work, we reveal the presence of a high concentration of stacking faults in the superionic conductor Li<sub>3</sub>YCl<sub>6</sub> and demonstrate a method of controlling its Li<sup>+</sup> 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<sup>+</sup> migration barriers and increasing Li site connectivity in mechanochemically synthesized Li<sub>3</sub>YCl<sub>6</sub>. We harness paramagnetic relaxation enhancement to enable <sup>89</sup>Y 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<sup>+</sup> 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<sup>+</sup> conduction in this class of Li-ion conductors.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Apr","modification":"2025-04-04T21:33:17.715Z","creation":"2025-04-04T21:33:17.715Z"},"accession":"S-EPMC8991002","cross_references":{"pubmed":["35325534"],"doi":["10.1021/jacs.1c11335"]}}