Materials Data on NbTlV2O8 by Materials Project

Abstract

NbV2TlO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of V–O bond distances ranging from 1.65–1.80 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one V5+, and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ 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 single-bond geometry to one V5+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+, one V5+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one V5+, and two equivalent Tl1+ atoms.