Defect structures in the Jahn-Teller distorted LiNiO 2 space group P 2 1 /c were generated using ShakeNBreak and analyzed using doped, defect concentrations and self-consistent Fermi energies were calculated using py-sc-fermi . All defect relaxations were performed in a 2 × 4 × 2 expansion of primitive P 2 1 /c structure using the HSE06 functional with a 2 × 2 × 2 Γ-centered Monkhorst-Pack k-point mesh. The convergence criteria for total energy and forces were 1×10 -5 eV and 0.01 eV/ Å respectively.