CdFe2O4 crystallizes in the orthorhombic Pmn2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second Fe site, Fe(2) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the fourth Fe site, Fe(4) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), two equivalent Fe(4), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded to one Fe(3), two equivalent Fe(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), two equivalent Fe(2), and two equivalent Cd(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Fe(3), two equivalent Fe(1), one Cd(1), and one Cd(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(4), one Cd(1), and one Cd(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Fe(4), two equivalent Fe(3), and two equivalent Cd(1) atoms. In the seventh O site, O(7) is bonded to one Fe(2), two equivalent Fe(3), and two equivalent Cd(2) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Fe(4), two equivalent Fe(1), and two equivalent Cd(2) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 square pyramids.
CdFe2O4 crystallizes in the orthorhombic Pmn2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.94 Å. Both Fe(1)-O(4) bond lengths are 1.95 Å. Both Fe(1)-O(8) bond lengths are 1.97 Å. In the second Fe site, Fe(2) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Fe(2)-O(5) bond length is 2.00 Å. The Fe(2)-O(7) bond length is 1.99 Å. Both Fe(2)-O(2) bond lengths are 2.11 Å. Both Fe(2)-O(3) bond lengths are 2.10 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. The Fe(3)-O(2) bond length is 2.01 Å. The Fe(3)-O(4) bond length is 2.05 Å. Both Fe(3)-O(6) bond lengths are 2.09 Å. Both Fe(3)-O(7) bond lengths are 2.11 Å. In the fourth Fe site, Fe(4) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Fe(4)-O(6) bond length is 2.02 Å. The Fe(4)-O(8) bond length is 2.10 Å. Both Fe(4)-O(1) bond lengths are 2.10 Å. Both Fe(4)-O(5) bond lengths are 2.03 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. The Cd(1)-O(4) bond length is 2.66 Å. The Cd(1)-O(5) bond length is 2.64 Å. Both Cd(1)-O(1) bond lengths are 2.37 Å. Both Cd(1)-O(2) bond lengths are 2.36 Å. Both Cd(1)-O(6) bond lengths are 2.47 Å. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms. The Cd(2)-O(4) bond length is 2.54 Å. The Cd(2)-O(5) bond length is 2.45 Å. Both Cd(2)-O(3) bond lengths are 2.50 Å. Both Cd(2)-O(7) bond lengths are 2.35 Å. Both Cd(2)-O(8) bond lengths are 2.44 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), two equivalent Fe(4), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded to one Fe(3), two equivalent Fe(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), two equivalent Fe(2), and two equivalent Cd(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Fe(3), two equivalent Fe(1), one Cd(1), and one Cd(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(4), one Cd(1), and one Cd(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Fe(4), two equivalent Fe(3), and two equivalent Cd(1) atoms. In the seventh O site, O(7) is bonded to one Fe(2), two equivalent Fe(3), and two equivalent Cd(2) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Fe(4), two equivalent Fe(1), and two equivalent Cd(2) atoms to form a mixture of distorted edge and corner-sharing OCd2Fe3 square pyramids.