Materials Data on NbVO4 by Materials Project

Abstract

NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with six equivalent VO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V3+ atoms.