Materials Data on Mn2FeO3 by Materials Project

Abstract

Mn2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with six MnO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 2.22–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.26 Å) and four longer (2.27 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.24 Å) and two longer (2.26 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.22–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ and two equivalent Fe2+ atoms to form OMn4Fe2 octahedra that share corners with six OMn2Fe4 octahedra and edges with twelve OMn4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five Mn2+ and one Fe2+ atom to form a mixture of edge and corner-sharing OMn5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Mn2+ and two equivalent Fe2+ atoms to form OMn4Fe2 octahedra that share corners with six equivalent OMn5Fe octahedra and edges with twelve OMn4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMn2Fe4 octahedra. The corner-sharing octahedral tilt angles are 1°.