A computational study into the (tetrahedral) distortion of TX2α-quartz materials: The effect of changing the chemical composition away from SiO2

We report a periodic density functional study into the tetrahedral distortion of a range of quartz-like TX2 materials. The total tetrahedral distortion and its most sizable contribution, the angular part (angular tetrahedral distortion), are found to be strongly dependent on the chemical composition and to increase in the order of BeF2

Graphical AbstractView on a quartz unit-cell with TX4 tetrahedra.Figure optionsDownload as PowerPoint slide