Materials Data on GaFeO3 by Materials Project

Abstract

GaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent GaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.91 Å. Ga3+ is bonded to twelve equivalent O2- atoms to form GaO12 cuboctahedra that share corners with twelve equivalent GaO12 cuboctahedra, faces with six equivalent GaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ga–O bond lengths are 2.69 Å. O2- is bonded in a linear geometry to two equivalent Fe3+ and four equivalent Ga3+ atoms.