CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Cd(1) atoms to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms.
CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-O(2) bond lengths are 1.95 Å. Both Fe(1)-O(3) bond lengths are 1.98 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Fe(2)-O(1) bond lengths are 2.04 Å. Both Fe(2)-O(2) bond lengths are 2.06 Å. Both Fe(2)-O(3) bond lengths are 2.02 Å. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.26 Å) and one longer (2.35 Å) Cd(1)-O(1) bond length. There are a spread of Cd(1)-O(2) bond distances ranging from 2.28-2.75 Å. There are a spread of Cd(1)-O(3) bond distances ranging from 2.28-2.73 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Cd(1) atoms to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms.