Materials Data on CrFeO3 by Materials Project
CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.03 Å) and three longer (2.05 Å) Cr–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent CrO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.98 Å) and three longer (2.13 Å) Fe–O bond lengths. O2- is bonded to two equivalent Cr3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCr2Fe2 trigonal pyramids.