Materials Data on TiTlWO5F by Materials Project

Abstract

TiWTlO5F crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There is two shorter (1.84 Å) and two longer (2.03 Å) Ti–O bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) Ti–F bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. Tl1+ is bonded in a 3-coordinate geometry to eight O2- and one F1- atom. There are a spread of Tl–O bond distances ranging from 2.84–3.48 Å. The Tl–F bond length is 3.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, one W6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one W6+, and two equivalent Tl1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and one Tl1+ atom.