Materials Data on Mn2FeSbO6 by Materials Project

Abstract

Mn2FeSbO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent FeO6 octahedra, corners with six equivalent SbO6 octahedra, edges with three equivalent MnO6 pentagonal pyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are three shorter (2.12 Å) and three longer (2.35 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent SbO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent MnO6 pentagonal pyramids, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (2.11 Å) and three longer (2.38 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine MnO6 pentagonal pyramids, edges with three equivalent SbO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There is three shorter (1.98 Å) and three longer (2.01 Å) Fe–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with nine MnO6 pentagonal pyramids, edges with three equivalent FeO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.01 Å) and three longer (2.04 Å) Sb–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 two Mn2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one Fe3+, and one Sb5+ atom.