A chemical map of NaSICON electrode materials for sodium-ion batteries

This is the authors' abstract. We don't add key points for this paper.

Using first-principles calculations, we chart the chemical space of 3d transition metal-based NaSICON phosphates with the formula Na x MM′(PO ₄ ) ₃ (with M and M′ = Ti, V, Cr, Mn, Fe, Co and Ni). Novel NaSICON compositions were revealed.