CaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms.
CaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There is one shorter (2.36 Å) and one longer (2.45 Å) Ca(1)-O(2) bond length. There are a spread of Ca(1)-O(1) bond distances ranging from 2.38-2.60 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Both Fe(1)-O(2) bond lengths are 1.90 Å. All Fe(1)-O(1) bond lengths are 1.91 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms.