Materials Data on TaTlV2O8 by Materials Project

Abstract

TaV2TlO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six VO4 tetrahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of V–O bond distances ranging from 1.65–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of V–O bond distances ranging from 1.67–1.78 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one V5+, and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one V5+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one V5+, and one Tl1+ atom.