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In this study, a metastable phase superionic conductor, <jats:italic>\u03b2<\/jats:italic>\u2010Li<jats:sub>3<\/jats:sub>YCl<jats:sub>6<\/jats:sub>, is discovered through in situ X\u2010ray diffraction after heating a mixture of LiCl and YCl<jats:sub>3<\/jats:sub> powders. While Cl<jats:sup>\u2212<\/jats:sup> arrangement is represented as a hexagonal close packed structure in both metastable <jats:italic>\u03b2<\/jats:italic>\u2010Li<jats:sub>3<\/jats:sub>YCl<jats:sub>6<\/jats:sub> synthesized below 600 K and stable <jats:italic>\u03b1<\/jats:italic>\u2010Li<jats:sub>3<\/jats:sub>YCl<jats:sub>6<\/jats:sub> above 600 K, the arrangement of Li<jats:sup>+<\/jats:sup> and Y<jats:sup>3+<\/jats:sup> in <jats:italic>\u03b2<\/jats:italic>\u2010Li<jats:sub>3<\/jats:sub>YCl<jats:sub>6<\/jats:sub> determined by neutron diffraction brought about the cell with a 1\/\u221a3 <jats:italic>a<\/jats:italic>\u2010axis and a similar <jats:italic>c<\/jats:italic>\u2010axis of stable <jats:italic>\u03b1<\/jats:italic>\u2010Li<jats:sub>3<\/jats:sub>YCl<jats:sub>6<\/jats:sub>. Higher Li<jats:sup>+<\/jats:sup> ion conductivity and lower activation energy for Li<jats:sup>+<\/jats:sup> transport are observed in comparison with <jats:italic>\u03b1<\/jats:italic>\u2010Li<jats:sub>3<\/jats:sub>YCl<jats:sub>6<\/jats:sub>. The computationally calculated low migration barrier of Li<jats:sup>+<\/jats:sup> supports the low activation energy for Li<jats:sup>+<\/jats:sup> conduction, and the calculated high migration barrier of Y<jats:sup>3+<\/jats:sup> kinetically stabilizes this metastable phase by impeding phase transformation to <jats:italic>\u03b1<\/jats:italic>\u2010Li<jats:sub>3<\/jats:sub>YCl<jats:sub>6<\/jats:sub>. This work shows that the combination of in situ observation of solid\u2010state reactions and computation of the migration energy can facilitate the comprehension of the solid\u2010state reactions allowing kinetic stabilization of metastable materials, and can enable the discovery of new metastable materials in a short time.<\/jats:p>","DOI":"10.1002\/advs.202101413","type":"journal-article","created":{"date-parts":[[2021,6,17]],"date-time":"2021-06-17T09:34:35Z","timestamp":1623922475000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":48,"title":["Kinetically Stabilized Cation Arrangement in Li<sub>3<\/sub>YCl<sub>6<\/sub> Superionic Conductor during Solid\u2010State Reaction"],"prefix":"10.1002","volume":"8","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9249-8982","authenticated-orcid":false,"given":"Hiroaki","family":"Ito","sequence":"first","affiliation":[{"name":"Graduate School of Chemical Science and Engineering 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