Materials Data on MnFe2O3 by Materials Project

Abstract

Mn(Fe)2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 2.18–2.25 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 2.14–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.24 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.24 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.24 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mn2+ and four Fe2+ atoms to form a mixture of corner and edge-sharing OMn2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mn bond lengths are 2.24 Å. The O–Fe bond length is 2.23 Å. In the second O2- site, O2- is bonded to three equivalent Mn2+ and three Fe2+ atoms to form a mixture of corner and edge-sharing OMn3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to two equivalent Mn2+ and four Fe2+ atoms to form a mixture of corner and edge-sharing OMn2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to two equivalent Mn2+ and four Fe2+ atoms to form OMn2Fe4 octahedra that share corners with six OMn2Fe4 octahedra and edges with twelve OFe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to six Fe2+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OMn2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Fe bond lengths are 2.23 Å. In the sixth O2- site, O2- is bonded to two equivalent Mn2+ and four Fe2+ atoms to form a mixture of corner and edge-sharing OMn2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mn bond lengths are 2.24 Å. There are a spread of O–Fe bond distances ranging from 2.14–2.24 Å. In the seventh O2- site, O2- is bonded to two equivalent Mn2+ and four Fe2+ atoms to form OMn2Fe4 octahedra that share corners with six OMn3Fe3 octahedra and edges with twelve OMn2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mn bond lengths are 2.18 Å. Both O–Fe bond lengths are 2.24 Å. In the eighth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of corner and edge-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Fe bond lengths are 2.24 Å.