Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na3Ni1.5TeO6

Nicholas S. Grundish* (Corresponding Author), Ieuan D. Seymour, Yutao Li, Jean Baptiste Sand, Graeme Henkelman, Claude Delmas, John B. Goodenough*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)10035-10044
Number of pages10
JournalChemistry of Materials
Issue number23
Early online date17 Nov 2020
Publication statusPublished - 8 Dec 2020

Bibliographical note

Funding Information:
J.B.G. and G.H. acknowledge the support of the Robert A. Welch Foundation, Houston, Texas (grant nos. F-1066 and F-1841). N.S.G. acknowledges financial support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DE-SC0005397. NMR spectra were collected on a Bruker Avance III HD 400 MHz spectrometer funded by NSF grant CHE-1626211. The authors acknowledge Dr. Mengyu Yan and Prof. Jihui Yang for their assistance in obtaining the in situ X-ray diffraction data and Steve Sorey for his assistance during NMR data acquisition.

Publisher Copyright:
© 2020 American Chemical Society


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