Structural Elucidation of Na_2/3NiO₂, a Dynamically Stabilized Cathode Phase with Nickel Charge and Sodium Vacancy Ordering.

ABSTRACT: NaNiO₂ (NNO) has been investigated as a promising sodium-ion battery cathode material, but it is limited by degradation-induced capacity fade. On desodiation, NNO forms multiple phases with large superstructures due in part to Na⁺-ion vacancy ordering; however, their structures are unknown. Here, we report a structural solution to the Na_2/3NiO₂ (P^'3) desodiated phase using combined Rietveld refinement of high-resolution synchrotron X-ray (SXRD) and neutron powder diffraction (NPD) data, magnetic susceptibility, and ²³Na solid-state nuclear magnetic resonance (ssNMR) spectroscopy. Our experimental results are compared to ab initio molecular dynamics (AIMD) simulations, which indicate multiple low-energy structures that

SUBMITTER: Steele JMA 

PROVIDER: S-EPMC11983708 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature