Having predicted and validated structural models for "as synthesised" ReO 3 -type TiOF 2 , we now consider the effect of variation in local anion structure on lithium intercalation properties. To this end, we computed the dilute limit intercalation voltage for all possible interstitial sites in three exemplar structures with varying degrees of anion ordering: these structures comprise a 4 × 4 × 4 supercell of the lowest energy 2×2×2 structure, which is fully-ordered with all-cis-Ti[O 2 F 4 ] coordination, the partially disordered GA-predicted structure 4, and a maximally disordered 4 × 4 × 4 special quasirandom structure (SQS), which approximates the O/F correlations for an infinite lattice with a fully random (maximum-entropy) distribution of anions .