Issue 1, 2022

Phase stability and sodium-vacancy orderings in a NaSICON electrode

Abstract

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)3 and 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.

Graphical abstract: Phase stability and sodium-vacancy orderings in a NaSICON electrode

Supplementary files

Article information

Article type
Paper
Submitted
28 Oct 2021
Accepted
02 Dec 2021
First published
02 Dec 2021

J. Mater. Chem. A, 2022,10, 209-217

Phase stability and sodium-vacancy orderings in a NaSICON electrode

Z. Wang, S. Park, Z. Deng, D. Carlier, J. Chotard, L. Croguennec, G. S. Gautam, A. K. Cheetham, C. Masquelier and P. Canepa, J. Mater. Chem. A, 2022, 10, 209 DOI: 10.1039/D1TA09249A

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