Materials Data on Nb2FeO6 by Materials Project
FeNb2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four NbO5 trigonal bipyramids, edges with two equivalent FeO6 pentagonal pyramids, and edges with two NbO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four NbO5 trigonal bipyramids, edges with two equivalent FeO6 pentagonal pyramids, and edges with two NbO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. There are twelve 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 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom.