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Kinetically Stabilized Cation Arrangement in Li3YCl6 Superionic Conductor during Solid-State Reaction
| 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 | | halides | | 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 |
| URI: | http://hdl.handle.net/2115/82274 |
| 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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