MgFe2O4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the second Fe site, Fe(2) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Mg(2), one Fe(3), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(2), one Fe(4), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(3), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Mg(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OMg2Fe3 square pyramids. In the seventh O site, O(7) is bonded to two equivalent Mg(2), one Fe(2), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids.
MgFe2O4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms. Both Mg(1)-O(1) bond lengths are 2.23 Å. There is one shorter (2.38 Å) and one longer (2.60 Å) Mg(1)-O(4) bond length. Both Mg(1)-O(5) bond lengths are 2.23 Å. Both Mg(1)-O(8) bond lengths are 2.27 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. Both Mg(2)-O(2) bond lengths are 2.22 Å. There is one shorter (2.50 Å) and one longer (2.53 Å) Mg(2)-O(3) bond length. Both Mg(2)-O(6) bond lengths are 2.25 Å. Both Mg(2)-O(7) bond lengths are 2.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Fe(1)-O(5) bond length is 1.98 Å. The Fe(1)-O(8) bond length is 2.01 Å. Both Fe(1)-O(4) bond lengths are 1.92 Å. Both Fe(1)-O(6) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. The Fe(2)-O(6) bond length is 2.04 Å. The Fe(2)-O(7) bond length is 2.07 Å. Both Fe(2)-O(3) bond lengths are 1.96 Å. Both Fe(2)-O(5) bond lengths are 2.09 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Fe(3)-O(2) bond length is 2.02 Å. The Fe(3)-O(4) bond length is 1.98 Å. Both Fe(3)-O(1) bond lengths are 2.10 Å. Both Fe(3)-O(8) bond lengths are 2.07 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. The Fe(4)-O(1) bond length is 2.00 Å. The Fe(4)-O(3) bond length is 1.98 Å. Both Fe(4)-O(2) bond lengths are 2.09 Å. Both Fe(4)-O(7) bond lengths are 2.06 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Mg(2), one Fe(3), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(2), one Fe(4), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(3), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Mg(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OMg2Fe3 square pyramids. In the seventh O site, O(7) is bonded to two equivalent Mg(2), one Fe(2), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids.