Materials Data on Nb2FeO6 by Materials Project

Abstract

FeNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of Fe–O bond distances ranging from 2.07–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.