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Title: Hydride-based antiperovskites with soft anionic sublattices as fast alkali ionic conductors
Authors: Gao, Shenghan
Broux, Thibault
Fujii, Susumu
Tassel, Cédric  kyouindb  KAKEN_id
Yamamoto, Kentaro  kyouindb  KAKEN_id  orcid (unconfirmed)
Xiao, Yao
Oikawa, Itaru
Takamura, Hitoshi
Ubukata, Hiroki
Watanabe, Yuki
Fujii, Kotaro
Yashima, Masatomo
Kuwabara, Akihide
Uchimoto, Yoshiharu  kyouindb  KAKEN_id  orcid (unconfirmed)
Kageyama, Hiroshi
Author's alias: 高, 勝寒
藤井, 進
山本, 健太郎
及川, 格
高村, 仁
渡邉, 雄貴
藤井, 孝太郎
八島, 正知
桑原, 彰秀
内本, 喜晴
陰山, 洋
Keywords: Batteries
Issue Date: 8-Jan-2021
Publisher: Springer Nature
Journal title: Nature Communications
Volume: 12
Thesis number: 201
Abstract: Most solid-state materials are composed of p-block anions, only in recent years the introduction of hydride anions (1s2) in oxides (e.g., SrVO2H, BaTi(O, H)3) has allowed the discovery of various interesting properties. Here we exploit the large polarizability of hydride anions (H–) together with chalcogenide (Ch2–) anions to construct a family of antiperovskites with soft anionic sublattices. The M3HCh antiperovskites (M = Li, Na) adopt the ideal cubic structure except orthorhombic Na3HS, despite the large variation in sizes of M and Ch. This unconventional robustness of cubic phase mainly originates from the large size-flexibility of the H– anion. Theoretical and experimental studies reveal low migration barriers for Li+/Na+ transport and high ionic conductivity, possibly promoted by a soft phonon mode associated with the rotational motion of HM6 octahedra in their cubic forms. Aliovalent substitution to create vacancies has further enhanced ionic conductivities of this series of antiperovskites, resulting in Na2.9H(Se0.9I0.1) achieving a high conductivity of ~1 × 10–4 S/cm (100 °C).
Description: ソフトな陰イオンをもつ逆ペロブスカイト化合物で高速イオン伝導を達成. 京都大学プレスリリース. 2021-01-08.
Rights: © The Author(s) 2021. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit
DOI(Published Version): 10.1038/s41467-020-20370-2
PubMed ID: 33420012
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