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 twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Fe–O bond lengths are 2.68 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a linear geometry to four equivalent Fe3+ and two equivalent Ga3+ atoms.