Materials Data on NbV2O7 by Materials Project

Abstract

NbV2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Nb–O bond lengths are 2.02 Å. V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There is three shorter (1.74 Å) and one longer (1.78 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V+4.50+ atom.