Quantification of Honeycomb Number-Type Stacking Faults: Application to Na3Ni2BiO6 Cathodes for Na-Ion Batteries

Liu, Jue; Yin, Liang; Wu, Lijun; Bai, Jianming; Bak, Seong-Min; Yu, Xiqian; Zhu, Yimei; Yang, Xiao-Qing; Khalifah, Peter G.

doi:10.1021/acs.inorgchem.6b01078

Title: Quantification of Honeycomb Number-Type Stacking Faults: Application to Na₃Ni₂BiO₆ Cathodes for Na-Ion Batteries

Journal Article · Wed Aug 17 00:00:00 EDT 2016 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.6b01078· OSTI ID:1336212

Liu, Jue ^[1]; Yin, Liang ^[2]; Wu, Lijun ^[3]; Bai, Jianming ^[4]; Bak, Seong-Min ^[5]; Yu, Xiqian ^[5]; Zhu, Yimei ^[3]; Yang, Xiao-Qing ^[5]; Khalifah, Peter G. ^[1]

Stony Brook Univ., NY (United States). Dept. of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry
Stony Brook Univ., NY (United States). Dept. of Chemistry
Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
Brookhaven National Lab. (BNL), Upton, NY (United States). Photon Science Division
Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry

Here, ordered and disordered samples of honeycomb-lattice Na₃Ni₂BiO₆ were investigated as cathodes for Na-ion batteries, and it was determined that the ordered sample exhibits better electrochemical performance, with a specific capacity of 104 mA h/g delivered at plateaus of 3.5 and 3.2 V (vs Na⁺/Na) with minimal capacity fade during extended cycling. Advanced imaging and diffraction investigations showed that the primary difference between the ordered and disordered samples is the amount of number-type stacking faults associated with the three possible centering choices for each honeycomb layer. A labeling scheme for assigning the number position of honeycomb layers is described, and it is shown that the translational shift vectors between layers provide the simplest method for classifying different repeat patterns. We demonstrate that the number position of honeycomb layers can be directly determined in high-angle annular dark-field scanning transmission electron microscopy (STEM-HAADF) imaging studies. By the use of fault models derived from STEM studies, it is shown that both the sharp, symmetric subcell peaks and the broad, asymmetric superstructure peaks in powder diffraction patterns can be quantitatively modeled. About 20% of the layers in the ordered monoclinic sample are faulted in a nonrandom manner, while the disordered sample stacking is not fully random but instead contains about 4% monoclinic order. Furthermore, it is shown that the ordered sample has a series of higher-order superstructure peaks associated with 6-, 9-, 12-, and 15-layer periods whose existence is transiently driven by the presence of long-range strain that is an inherent consequence of the synthesis mechanism revealed through the present diffraction and imaging studies. This strain is closely associated with a monoclinic shear that can be directly calculated from cell lattice parameters and is strongly correlated with the degree of ordering in the samples. The present results are broadly applicable to other honeycomb-lattice systems, including Li₂MnO₃ and related Li-excess cathode compositions.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)

Grant/Contract Number:: SC0012704; SC0012583; AC02-76SF00515; DMR-0955646; SC0001294

OSTI ID:: 1336212

Report Number(s):: BNL-113232-2016-JA; VT1201000

Journal Information:: Inorganic Chemistry, Vol. 55, Issue 17; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 40 works

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P2 Type Layered Solid-State Electrolyte Na ₂ Zn ₂ TeO ₆ : Crystal Structure and Stacking Faults Li, Xinyu; Bianchini, Federico; Wind, Julia Journal of The Electrochemical Society, Vol. 166, Issue 15 https://doi.org/10.1149/2.1231915jes	journal	January 2019
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The top-down synthesis of sequentially controlled architectures for honeycomb-layered Na ₃ Ni ₂ BiO ₆ towards high-voltage and superior performance cathodes for sodium-ion batteries Wang, Chen; Zhang, Guoming; Qu, Weili Journal of Materials Chemistry A, Vol. 7, Issue 4 https://doi.org/10.1039/c8ta11288f	journal	January 2019
Insight into the Structural Disorder in Honeycomb-Ordered Sodium-Layered Oxide Cathodes Xiao, Lei; Ding, Zhengping; Chen, Cheng iScience, Vol. 23, Issue 3 https://doi.org/10.1016/j.isci.2020.100898	journal	March 2020

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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honeycomb lattice
sodium ion batteries
Na3Ni2BiO6
Li2MnO3
stacking faults

Title: Quantification of Honeycomb Number-Type Stacking Faults: Application to Na3Ni2BiO6 Cathodes for Na-Ion Batteries

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Title: Quantification of Honeycomb Number-Type Stacking Faults: Application to Na₃Ni₂BiO₆ Cathodes for Na-Ion Batteries