Combined Li NMR, density functional theory and synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeVO.

In our recent study, we demonstrated using Li solid-state Nuclear Magnetic Resonance (ssNMR) and single-crystal X-ray diffraction that the cathode LiFeVO possesses a defect associated with the positioning of vanadium atoms. We proposed that this defect could be the source of extra signals detected in the Li spectra. In this context, we now apply density functional theory (DFT) calculations to assign the experimental signals observed in Li NMR spectra of the pristine sample.