CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Fe(1), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(2), and two equivalent Cd(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(1), and two equivalent Cd(2) atoms.
CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Fe(1)-O(2) bond lengths are 2.01 Å. Both Fe(1)-O(3) bond lengths are 1.96 Å. Both Fe(1)-O(4) bond lengths are 1.95 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. Both Fe(2)-O(1) bond lengths are 1.98 Å. Both Fe(2)-O(3) bond lengths are 2.01 Å. Both Fe(2)-O(4) bond lengths are 2.06 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. The Cd(1)-O(1) bond length is 2.38 Å. The Cd(1)-O(2) bond length is 2.25 Å. Both Cd(1)-O(4) bond lengths are 2.55 Å. There are two shorter (2.28 Å) and two longer (2.74 Å) Cd(1)-O(3) bond lengths. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. The Cd(2)-O(1) bond length is 2.30 Å. The Cd(2)-O(2) bond length is 2.36 Å. Both Cd(2)-O(3) bond lengths are 2.59 Å. There are two shorter (2.28 Å) and two longer (2.70 Å) Cd(2)-O(4) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Fe(1), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(2), and two equivalent Cd(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(1), and two equivalent Cd(2) atoms.