Materials Data on TiOF by Materials Project

TiOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TiO4F3 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.04–2.07 Å. There are a spread of Ti–F bond distances ranging from 2.14–2.17 Å. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms.