Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries

Huiwen Ji, Alexander Urban, Daniil A. Kitchaev, Deok-Hwang Kwon, Nongnuch Artrith, Colin Ophus, Wenxuan Huang, Zijian Cai, Tan Shi, Jae Chul Kim, Haegyeom Kim and Gerbrand Ceder ()
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Huiwen Ji: University of California Berkeley
Alexander Urban: University of California Berkeley
Daniil A. Kitchaev: Massachusetts Institute of Technology
Deok-Hwang Kwon: University of California Berkeley
Nongnuch Artrith: University of California Berkeley
Colin Ophus: Lawrence Berkeley National Laboratory
Wenxuan Huang: Massachusetts Institute of Technology
Zijian Cai: University of California Berkeley
Tan Shi: University of California Berkeley
Jae Chul Kim: Lawrence Berkeley National Laboratory
Haegyeom Kim: Lawrence Berkeley National Laboratory
Gerbrand Ceder: University of California Berkeley

Nature Communications, 2019, vol. 10, issue 1, 1-9

Abstract: Abstract Structure plays a vital role in determining materials properties. In lithium ion cathode materials, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining lithium ion diffusion kinetics. In most conventional cathode materials that are well-ordered, the average structure as seen in diffraction dictates the lithium ion diffusion pathways. Here, we show that this is not the case in a class of recently discovered high-capacity lithium-excess rocksalts. An average structure picture is no longer satisfactory to understand the performance of such disordered materials. Cation short-range order, hidden in diffraction, is not only ubiquitous in these long-range disordered materials, but fully controls the local and macroscopic environments for lithium ion transport. Our discovery identifies a crucial property that has previously been overlooked and provides guidelines for designing and engineering cation-disordered cathode materials.

Date: 2019
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DOI: 10.1038/s41467-019-08490-w

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