Materials Data on Mn3FeO8 by Materials Project

Abstract

Mn3FeO8 is trigonal omega-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mn3FeO8 sheets oriented in the (0, 0, 1) direction. Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent MnO6 octahedra. All Fe–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+4.33+ and one Fe3+ atom.