Lithium intercalation calculations were performed for three exemplar 4 × 4 × 4 TiOF 2 supercells: one geneticalgorithm-predicted structure, a 4×4×4 supercell special quasi-random structure, and a 4 × 4 × 4 expansion of the the DFT-predicted lowest-energy 2 × 2 × 2 structure. For each structure, we considered lithium intercalation at all non-equivalent cubic interstitial sites, and performed geometry relaxations with lattice parameters fixed to those of the corresponding stoichiometric TiOF 2 model. These calculations used a cutoff energy of 500 eV and a 2×2 ×2 Monkhorst-Pack k-point grid. To calculate lithium intercalation energies, elemental (metallic) lithium was modelled using a Li 2 cell, with a cutoff energy of 500 eV and a 16 × 16 × 16 Monkhorst-Pack k-point grid.