To validate our computationally predicted structural model, we use a genetic algorithm (GA) to generate structures with partial thermal disorder, which we use as structural models for as-synthesised ReO 3 -type TiOF 2 . We then compute simulated PDF and 19 F NMR data for these GA-predicted structures, and compare these to corresponding experimental PDF and 19 F NMR data. To generate our simulated 19 F NMR spectra, we convert from DFT-calculated magnetic shieldings to (calculated) chemical shifts using an empirical transformation function that we derive by fitting calculated magnetic shielding data for TiF 4 to previously reported experimental 19 F NMR data . For both the PDF and 19 F NMR data, we observe good agreement between our simulated data for the GA-predicted structural model and our experimental data, supporting our computationally-predicted structural model.