Materials Data on NbFeO4 by Materials Project

Abstract

FeNbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form 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 49–51°. There are a spread of Nb–O bond distances ranging from 1.98–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted 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 51–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom.