Materials Data on TaTiTlO5 by Materials Project

Abstract

TiTaTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TaO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ta–O bond distances ranging from 1.82–2.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Ta5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+, one Ta5+, and two equivalent Tl1+ atoms.