Materials Data on AlFeO3 by Materials Project

Abstract

FeAlO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (1.98 Å) and three longer (2.14 Å) Fe–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.89 Å) and three longer (1.98 Å) Al–O bond length. O2- is bonded in a distorted see-saw-like geometry to two equivalent Fe3+ and two equivalent Al3+ atoms.