Materials Data on MnFe4O5 by Materials Project

Abstract

MnFe4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.30 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent FeO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and five equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMnFe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to one Mn2+ and five equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMnFe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMn2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Mn2+ and five equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMnFe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Fe bond distances ranging from 2.11–2.28 Å.