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Design principles for NASICON super-ionic conductors

Author

Listed:
  • Jingyang Wang

    (Lawrence Berkeley National Laboratory
    University of California
    Nanjing University)

  • Tanjin He

    (Lawrence Berkeley National Laboratory
    University of California)

  • Xiaochen Yang

    (Lawrence Berkeley National Laboratory
    University of California)

  • Zijian Cai

    (Lawrence Berkeley National Laboratory
    University of California)

  • Yan Wang

    (Samsung Advanced Institute of Technology and Samsung Semiconductor, Inc)

  • Valentina Lacivita

    (Samsung Advanced Institute of Technology and Samsung Semiconductor, Inc)

  • Haegyeom Kim

    (Lawrence Berkeley National Laboratory)

  • Bin Ouyang

    (Florida State University)

  • Gerbrand Ceder

    (Lawrence Berkeley National Laboratory
    University of California)

Abstract

Na Super Ionic Conductor (NASICON) materials are an important class of solid-state electrolytes owing to their high ionic conductivity and superior chemical and electrochemical stability. In this paper, we combine first-principles calculations, experimental synthesis and testing, and natural language-driven text-mined historical data on NASICON ionic conductivity to achieve clear insights into how chemical composition influences the Na-ion conductivity. These insights, together with a high-throughput first-principles analysis of the compositional space over which NASICONs are expected to be stable, lead to the successful synthesis and electrochemical investigation of several new NASICONs solid-state conductors. Among these, a high ionic conductivity of 1.2 mS cm−1 could be achieved at 25 °C. We find that the ionic conductivity increases with average metal size up to a certain value and that the substitution of PO4 polyanions by SiO4 also enhances the ionic conductivity. While optimal ionic conductivity is found near a Na content of 3 per formula unit, the exact optimum depends on other compositional variables. Surprisingly, the Na content enhances the ionic conductivity mostly through its effect on the activation barrier, rather than through the carrier concentration. These deconvoluted design criteria may provide guidelines for the design of optimized NASICON conductors.

Suggested Citation

  • Jingyang Wang & Tanjin He & Xiaochen Yang & Zijian Cai & Yan Wang & Valentina Lacivita & Haegyeom Kim & Bin Ouyang & Gerbrand Ceder, 2023. "Design principles for NASICON super-ionic conductors," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-40669-0
    DOI: 10.1038/s41467-023-40669-0
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    References listed on IDEAS

    as
    1. Zeyu Deng & Tara P. Mishra & Eunike Mahayoni & Qianli Ma & Aaron Jue Kang Tieu & Olivier Guillon & Jean-Noël Chotard & Vincent Seznec & Anthony K. Cheetham & Christian Masquelier & Gopalakrishnan Sai , 2022. "Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes," Nature Communications, Nature, vol. 13(1), pages 1-14, December.
    2. Bin Ouyang & Jingyang Wang & Tanjin He & Christopher J. Bartel & Haoyan Huo & Yan Wang & Valentina Lacivita & Haegyeom Kim & Gerbrand Ceder, 2021. "Synthetic accessibility and stability rules of NASICONs," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    3. Jeffrey G. Smith & Donald J. Siegel, 2020. "Low-temperature paddlewheel effect in glassy solid electrolytes," Nature Communications, Nature, vol. 11(1), pages 1-11, December.
    4. Zeyu Deng & Tara P. Mishra & Eunike Mahayoni & Qianli Ma & Aaron Jue Kang Tieu & Olivier Guillon & Jean-Noël Chotard & Vincent Seznec & Anthony K. Cheetham & Christian Masquelier & Gopalakrishnan Sai , 2022. "Author Correction: Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes," Nature Communications, Nature, vol. 13(1), pages 1-1, December.
    5. Hong Fang & Puru Jena, 2022. "Argyrodite-type advanced lithium conductors and transport mechanisms beyond paddle-wheel effect," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
    6. Ying Zhang & Xingfeng He & Zhiqian Chen & Qiang Bai & Adelaide M. Nolan & Charles A. Roberts & Debasish Banerjee & Tomoya Matsunaga & Yifei Mo & Chen Ling, 2019. "Unsupervised discovery of solid-state lithium ion conductors," Nature Communications, Nature, vol. 10(1), pages 1-7, December.
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