Materials Data on FeAsO3 by Materials Project

Abstract

FeAsO3 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 AsO6 octahedra. All Fe–O bond lengths are 2.69 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to four equivalent Fe3+ and two equivalent As3+ atoms.