High-capacity electrode materials for rechargeable lithium batteries: Li 3 NbO 4 -based system with cation-disordered rocksalt structure

Abstract

Significance This study describes new and promising electrode materials, Li 3 NbO 4 -based electrode materials, which are used for high-energy rechargeable lithium batteries. Although its crystal structure is classified as a cation-disordered rocksalt-type structure, lithium ions quickly migrate in percolative network in bulk without a sacrifice in kinetics. Moreover, the large reversible capacity originates from the participation of oxide ions for a charge compensation process, which has been confirmed by first-principles calculations combined with X-ray absorption spectroscopy. This finding can be further expanded to the design of innovative positive electrode materials beyond the restriction of the solid-state redox reaction based on the transition metals used for the past three decades.