MgFeO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 pentagonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 pentagonal pyramids, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, corners with three equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-50°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with six equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids.
MgFeO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 pentagonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. The Mg(1)-O(1) bond length is 2.07 Å. The Mg(1)-O(2) bond length is 2.18 Å. The Mg(1)-O(3) bond length is 2.16 Å. The Mg(1)-O(4) bond length is 2.07 Å. The Mg(1)-O(5) bond length is 2.07 Å. The Mg(1)-O(6) bond length is 2.17 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 pentagonal pyramids, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. The Mg(2)-O(1) bond length is 2.22 Å. The Mg(2)-O(2) bond length is 2.04 Å. The Mg(2)-O(3) bond length is 2.03 Å. The Mg(2)-O(4) bond length is 2.20 Å. The Mg(2)-O(5) bond length is 2.20 Å. The Mg(2)-O(6) bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, corners with three equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-50°. The Fe(1)-O(1) bond length is 1.89 Å. The Fe(1)-O(2) bond length is 1.95 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.90 Å. The Fe(1)-O(5) bond length is 1.91 Å. The Fe(1)-O(6) bond length is 1.95 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with six equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Fe(2)-O(1) bond length is 2.07 Å. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(3) bond length is 1.97 Å. The Fe(2)-O(4) bond length is 2.07 Å. The Fe(2)-O(5) bond length is 2.07 Å. The Fe(2)-O(6) bond length is 1.98 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids.