Materials Data on MgFe3O4 by Materials Project

Abstract

MgFe3O4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.13 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.17 Å) and three longer (2.19 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of corner and edge-sharing OFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMg3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.