Materials Data on Mn2NbFeO6 by Materials Project

Abstract

NbMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.96 Å) and three longer (2.11 Å) Nb–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.40 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.31 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.98 Å) and three longer (2.15 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, two Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, two Mn2+, and one Fe3+ atom.