AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-23
Decoding Composition-Structure-Performance Relations in Sodium Layered Oxide Positive Electrode Materials
Layered sodium transition-metal oxides are promising sodium-ion cathode materials, but their Na/vacancy orderings and Jahn-Teller distortions are known for only a few single-metal compounds. The authors compile 41 reported orderings and apply them to five single-metal and ten mixed-metal oxides, screening over 120,000 structures with machine-learning potentials before 1,025 first-principles calculations. The phase diagrams explain the observed O3/P3/O1 sequences and voltages, and the authors propose a design rule favouring a high-voltage redox couple without Jahn-Teller strain, realized in NaxMn0.5Ni0.5O2.