V Li preferentially associates with a specific point defect, the additional species may function as a "trap" for diffusion lithium. Previous literature studies have specifically discussed the V O,1 -V Li complex, with Li + diffusion more difficult in disordered LMNO, as lithium vacancies preferentially form near oxygen vacancies -which have formation energies ∼1 eV lower in the disordered material. Our calculations indeed find strongly-favourable complex binding energies for V O,1 -V Li , as well as the moderate binding for Mn Li -V Li and Mn Ni -V Li (Figure ). Therefore, Li + mobility and its diffusion behaviour are affected by the competitive interactions between other point defects with strong association with lithium vacancies and are sensitive to the synthesis environment.