Materials Data on NbFeO4 by Materials Project

Abstract

FeNbO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Fe3+ atom.