MgFeO3 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-71°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. 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 FeO6 octahedra that share corners with eight equivalent Mg(1)O4 tetrahedra and edges with three equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one Fe(2) atom.
MgFeO3 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-71°. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(2) bond length is 1.97 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Mg(1)-O(3) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. Both Fe(1)-O(2) bond lengths are 1.84 Å. There are two shorter (1.96 Å) and two longer (2.19 Å) Fe(1)-O(1) bond lengths. 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 FeO6 octahedra that share corners with eight equivalent Mg(1)O4 tetrahedra and edges with three equivalent Fe(1)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.03 Å. Both Fe(2)-O(2) bond lengths are 2.11 Å. Both Fe(2)-O(3) bond lengths are 1.83 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one Fe(2) atom.