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Phase stability and sodium-vacancy orderings in a NaSICON electrode

Wang, Z and Park, S and Deng, Z and Carlier, D and Chotard, J-N and Croguennec, L and Gautam, GS and Cheetham, AK and Masquelier, C and Canepa, P (2022) Phase stability and sodium-vacancy orderings in a NaSICON electrode. In: Journal of Materials Chemistry A, 10 (1). pp. 209-217.

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Official URL: https://doi.org/10.1039/d1ta09249a


We elucidate the complex thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaxV2(PO4)3, for promising Na-ion batteries with high-power density. This is the first report of a computational temperature-composition phase diagram of the NaSICON-type electrode NaxV2(PO4)3. Based on our computational data, we identify a thermodynamically stable phase with a composition of Na2V2(PO4)3and describe its structural features. We also identify another metastable configuration that can occur at room temperature, namely Na3.5V2(PO4)3. We unveil the crystal-structure and the electronic-structure origins of the ground-state compositions associated with specific Na/vacancy arrangements, which are driven by charge orderings on the vanadium sites. These results are significant for the optimization of high-energy and power density electrodes for sustainable Na-ion batteries. © The Royal Society of Chemistry 2021.

Item Type: Journal Article
Publication: Journal of Materials Chemistry A
Publisher: Royal Society of Chemistry
Additional Information: The copyright for this article belongs to the Author.
Keywords: Crystal structure; Electrodes; Electronic structure; Ground state; Metal ions; Thermodynamics, Complex thermodynamics; Computational data; High-power-density; Na-ion batteries; Stable phasis; Structural feature; Super ionic conductors; Temperature composition; Thermodynamically stable; Vacancy ordering, Sodium-ion batteries
Department/Centre: Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 12 Jan 2022 05:43
Last Modified: 12 Jan 2022 05:43
URI: http://eprints.iisc.ac.in/id/eprint/70917

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