To obtain structural models that incorporate this correlated disorder, we have used genetic-algorithm structure prediction to generate partially disordered supercells. We then validated these structural models by generating simulated X-ray PDF and 19 F NMR data, which we compared to equivalent experimental data for our synthesised TiOF 2 sample. For the simulation of the 19 F NMR spectrum, we used new empirical linear transformation functions to convert from calculated shielding values, σ iso and σ csa , to predicted chemical shift values, δ iso and δ csa , which we derived by fitting calculated σ iso and σ csa values for bridging fluoride ions in TiF 4 to previously published experimental data . We expect the resulting linear transformation functions to be generally applicable for calculating 19 F NMR spectra of other titanium oxyfluorides. For both the X-ray PDF and 19 F NMR data, our simulated data agree well with the corresponding experimental data, indicating that our geneticalgorithm-predicted structures reproduce well the shortrange structure of our sample.