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Synthetic accessibility and stability rules of NASICONs

Author

Listed:
  • Bin Ouyang

    (Lawrence Berkeley National Laboratory
    University of California)

  • Jingyang Wang

    (Lawrence Berkeley National Laboratory
    University of California)

  • Tanjin He

    (Lawrence Berkeley National Laboratory
    University of California)

  • Christopher J. Bartel

    (Lawrence Berkeley National Laboratory
    University of California)

  • Haoyan Huo

    (Lawrence Berkeley National Laboratory
    University of California)

  • Yan Wang

    (Samsung Research America)

  • Valentina Lacivita

    (Samsung Research America)

  • Haegyeom Kim

    (Lawrence Berkeley National Laboratory)

  • Gerbrand Ceder

    (Lawrence Berkeley National Laboratory
    University of California)

Abstract

In this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the ab initio predictive capability through the synthesis of six attempted materials, five of which were successful. A simple two-dimensional descriptor for predicting NASICON stability was extracted with sure independence screening and machine learned ranking, which classifies NASICON phases in terms of their synthetic accessibility. This machine-learned tolerance factor is based on the Na content, elemental radii and electronegativities, and the Madelung energy and can offer reasonable accuracy for separating stable and unstable NASICONs. This work will not only provide tools to understand the synthetic accessibility of NASICON-type materials, but also demonstrates an efficient paradigm for discovering new materials with complicated composition and atomic structure.

Suggested Citation

  • 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.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-26006-3
    DOI: 10.1038/s41467-021-26006-3
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    Cited by:

    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. 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.
    3. Bin Ouyang & Yan Zeng, 2024. "The rise of high-entropy battery materials," Nature Communications, Nature, vol. 15(1), pages 1-5, December.

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