Materials Data on TiTeO3F2 by Materials Project
TiTeO3F2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two TiTeO3F2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three O2- and three F1- atoms to form corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ti–O bond distances ranging from 1.82–1.96 Å. There are a spread of Ti–F bond distances ranging from 1.86–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to three O2- and three F1- atoms to form corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ti–O bond distances ranging from 1.82–1.96 Å. There are a spread of Ti–F bond distances ranging from 1.86–2.05 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.