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Kinetically Stabilized Cation Arrangement in Li3YCl6 Superionic Conductor during Solid-State Reaction

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Title: Kinetically Stabilized Cation Arrangement in Li3YCl6 Superionic Conductor during Solid-State Reaction
Authors: Ito, Hiroaki Browse this author
Shitara, Kazuki Browse this author
Wang, Yongming Browse this author
Fujii, Kotaro Browse this author
Yashima, Masatomo Browse this author
Goto, Yosuke Browse this author
Moriyoshi, Chikako Browse this author
Rosero-Navarro, Nataly Carolina Browse this author
Miura, Akira Browse this author →KAKEN DB
Tadanaga, Kiyoharu Browse this author →KAKEN DB
Keywords: density functional theory
in situ XRD
neutron diffraction
solid electrolytes
Issue Date: 26-Jul-2021
Publisher: John Wiley & Sons
Journal Title: Advanced science
Volume: 8
Issue: 15
Start Page: 2101413
Publisher DOI: 10.1002/advs.202101413
Abstract: The main approach for exploring metastable materials is via trial-and-error synthesis, and there is limited understanding of how metastable materials are kinetically stabilized. In this study, a metastable phase superionic conductor, beta-Li3YCl6, is discovered through in situ X-ray diffraction after heating a mixture of LiCl and YCl3 powders. While Cl- arrangement is represented as a hexagonal close packed structure in both metastable beta-Li3YCl6 synthesized below 600 K and stable alpha-Li3YCl6 above 600 K, the arrangement of Li+ and Y3+ in beta-Li3YCl6 determined by neutron diffraction brought about the cell with a 1/root 3 a-axis and a similar c-axis of stable alpha-Li3YCl6. Higher Li+ ion conductivity and lower activation energy for Li+ transport are observed in comparison with alpha-Li3YCl6. The computationally calculated low migration barrier of Li+ supports the low activation energy for Li+ conduction, and the calculated high migration barrier of Y3+ kinetically stabilizes this metastable phase by impeding phase transformation to alpha-Li3YCl6. This work shows that the combination of in situ observation of solid-state reactions and computation of the migration energy can facilitate the comprehension of the solid-state reactions allowing kinetic stabilization of metastable materials, and can enable the discovery of new metastable materials in a short time.
Type: article
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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