Materials Data on Ti2Te2(OF)5 by Materials Project

Ti2Te2(OF)5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ti2Te2(OF)5 ribbons oriented in the (0, 1, 0) direction. Ti+3.50+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. Both Ti–O bond lengths are 1.97 Å. There are a spread of Ti–F bond distances ranging from 1.87–1.99 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti+3.50+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti+3.50+ atoms.