Materials Data on NbTlV2O8 by Materials Project
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 1.99–2.02 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 29–37°. 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of V–O bond distances ranging from 1.67–1.78 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.69–3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. 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 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 Nb5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one V5+, and one Tl1+ atom.