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Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na3Ni1.5TeO6
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    Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na3Ni1.5TeO6
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    • Nicholas S. Grundish*
      Nicholas S. Grundish
      Materials Science and Engineering Program and Texas Materials Institute, The University of Texas at Austin, Austin, Texas 78712, United States
      *Email: [email protected]
    • Ieuan D. Seymour
      Ieuan D. Seymour
      Department of Chemistry and the Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, United States
    • Yutao Li
      Yutao Li
      Materials Science and Engineering Program and Texas Materials Institute, The University of Texas at Austin, Austin, Texas 78712, United States
      More by Yutao Li
    • Jean-Baptiste Sand
      Jean-Baptiste Sand
      ICMCB, CNRS, Universite′ de Bordeaux, Bordeaux INP, 33600 Pessac, France
    • Graeme Henkelman
      Graeme Henkelman
      Department of Chemistry and the Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, United States
    • Claude Delmas
      Claude Delmas
      ICMCB, CNRS, Universite′ de Bordeaux, Bordeaux INP, 33600 Pessac, France
    • John B. Goodenough*
      John B. Goodenough
      Materials Science and Engineering Program and Texas Materials Institute, The University of Texas at Austin, Austin, Texas 78712, United States
      *Email: [email protected]
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    Chemistry of Materials

    Cite this: Chem. Mater. 2020, 32, 23, 10035–10044
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    https://doi.org/10.1021/acs.chemmater.0c03248
    Published November 17, 2020
    Copyright © 2020 American Chemical Society

    Abstract

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    Sodium layered oxide cathodes for rechargeable batteries suffer from Na+ ordering and transition-metal layer gliding that lead to several plateaus in their voltage profile. This characteristic hinders their competitiveness as a viable option for commercial rechargeable batteries. In O′3-layered Na3Ni1.5TeO6 (Na5/6[Na1/6Ni3/6Te2/6]O2), Rietveld refinement and solid-state nuclear magnetic resonance spectroscopy show that there is sodium in the transition-metal layer. This sodium within the transition-metal layer provides cation disorder that suppresses Na+ ordering in the adjacent sodium layers upon electrochemical insertion/extraction of sodium. Although this material shows a reversible O′3 to P′3 phase transition, its voltage versus composition profile is typical of traditional lithium layered compounds that have found commercial success. A Ni2+/3+ redox couple of 3.45 V versus Na+/Na is observed with a specific capacity as high as 100 mAh g–1 on the first discharge at a C/20 rate. This material shows good retention of specific capacity, and its rate of sodium insertion/extraction can be as high as a 2C-rating with particle sizes on the order of several micrometers. The structural nuances of this material and their electrochemical implications will serve as guidelines for designing novel sodium layered oxide cathodes.

    Copyright © 2020 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.chemmater.0c03248.

    • EDS spectra of the pristine Na3Ni1.5TeO6 material; Rietveld refinement of the Na3Ni1.5TeO6 structure assuming all sodium resides within the sodium layer and a corresponding table of crystallographic parameters obtained from this refinement; schematic of the relation between the O3 hexagonal unit cell and the monoclinic unit cell of the honeycomb ordered Na3Ni1.5TeO6 structure; 2D pj-MATPASS and Hahn echo NMR spectra of pristine Na3Ni1.5TeO6 powder; cyclic voltammogram and voltage–composition curves of Na3Ni1.5TeO6 comparing the total sodium content in the material against the sodium content within the sodium layer; further comparison and analysis of the ex situ X-ray diffraction patterns presented in Figure 6; and Le Bail fit of the ex situ X-ray diffraction pattern of the P′3 phase at full charge (PDF)

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    Chemistry of Materials

    Cite this: Chem. Mater. 2020, 32, 23, 10035–10044
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.chemmater.0c03248
    Published November 17, 2020
    Copyright © 2020 American Chemical Society

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