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Hydride-based antiperovskites with soft anionic sublattices as fast alkali ionic conductors

Author

Listed:
  • Shenghan Gao

    (Graduate School of Engineering, Kyoto University)

  • Thibault Broux

    (Graduate School of Engineering, Kyoto University)

  • Susumu Fujii

    (Nanostructures Research Laboratory, Japan Fine Ceramics Center)

  • Cédric Tassel

    (Graduate School of Engineering, Kyoto University)

  • Kentaro Yamamoto

    (Graduate School of Human and Environmental Studies, Kyoto University)

  • Yao Xiao

    (Graduate School of Human and Environmental Studies, Kyoto University)

  • Itaru Oikawa

    (Graduate School of Engineering, Tohoku University)

  • Hitoshi Takamura

    (Graduate School of Engineering, Tohoku University)

  • Hiroki Ubukata

    (Graduate School of Engineering, Kyoto University)

  • Yuki Watanabe

    (Graduate School of Engineering, Kyoto University)

  • Kotaro Fujii

    (School of Science, Tokyo Institute of Technology)

  • Masatomo Yashima

    (School of Science, Tokyo Institute of Technology)

  • Akihide Kuwabara

    (Nanostructures Research Laboratory, Japan Fine Ceramics Center)

  • Yoshiharu Uchimoto

    (Graduate School of Human and Environmental Studies, Kyoto University)

  • Hiroshi Kageyama

    (Graduate School of Engineering, Kyoto University)

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).

Suggested Citation

  • Shenghan Gao & Thibault Broux & Susumu Fujii & Cédric Tassel & Kentaro Yamamoto & Yao Xiao & Itaru Oikawa & Hitoshi Takamura & Hiroki Ubukata & Yuki Watanabe & Kotaro Fujii & Masatomo Yashima & Akihid, 2021. "Hydride-based antiperovskites with soft anionic sublattices as fast alkali ionic conductors," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-020-20370-2
    DOI: 10.1038/s41467-020-20370-2
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    Cited by:

    1. Lei Gao & Xinyu Zhang & Jinlong Zhu & Songbai Han & Hao Zhang & Liping Wang & Ruo Zhao & Song Gao & Shuai Li & Yonggang Wang & Dubin Huang & Yusheng Zhao & Ruqiang Zou, 2023. "Boosting lithium ion conductivity of antiperovskite solid electrolyte by potassium ions substitution for cation clusters," Nature Communications, Nature, vol. 14(1), pages 1-10, December.

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