In our GA-predicted models, all F bridge between two Ti. To generate simulated 19 F NMR spectra for these GA-predicted TiOF 2 structural models, we use the σ iso → δ iso and σ csa → δ csa relationships derived for bridging F in TiF 4 . We note that the σ iso → δ iso and σ csa → δ csa relationships derived here for terminal F species in TiF 4 provide suitable transformation functions for non-bridging Ti-F-□ fluorines that may be present in other titanium and oxyfluorides.