Materials Data on NbCrO4 by Materials Project

Abstract

CrNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 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 and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Cr3+ atoms.