Combined 7 Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV 2 O 7

In our recent study, we demonstrated using ⁷Li solid-state Nuclear Magnetic Resonance (ssNMR) and single-crystal X-ray diffraction that the cathode LiFeV₂O₇ 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 ⁷Li spectra. In this context, we now apply density functional theory (DFT) calculations to assign the experimental signals observed in ⁷Li …