Fe2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. There are thirteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(3), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Fe site, Fe(2) is bonded to one O(16), one O(3), two equivalent O(1), and two equivalent O(18) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(13)O4 tetrahedra,  an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Fe(13)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(9), and two equivalent O(4) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(9)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(12), one O(13), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(15), two equivalent O(11), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with three equivalent Fe(11)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(14), one O(15), one O(16), one O(17), and one O(18) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(11)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(12)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the ninth Fe site, Fe(9) is bonded to one O(13), one O(5), and two equivalent O(6) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the tenth Fe site, Fe(10) is bonded to one O(13), one O(8), two equivalent O(12), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. In the eleventh Fe site, Fe(11) is bonded to one O(10), one O(17), and two equivalent O(12) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the twelfth Fe site, Fe(12) is bonded to one O(14), one O(17), two equivalent O(11), and two equivalent O(18) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(11)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, and edges with four equivalent Fe(8)O6 octahedra. In the thirteenth Fe site, Fe(13) is bonded to one O(16), one O(7), and two equivalent O(18) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(4), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(5), one Fe(9), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(13) and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Fe(4), one Fe(5), and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(11), one Fe(7), and two equivalent Fe(6) atoms. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Fe(12), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(11), one Fe(6), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Fe(10), one Fe(9), and two equivalent Fe(6) atoms. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(12), and two equivalent Fe(8) atoms. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(8) atoms. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Fe(13), one Fe(2), and two equivalent Fe(8) atoms. In the seventeenth O site, O(17) is bonded in a distorted trigonal pyramidal geometry to one Fe(11), one Fe(12), and two equivalent Fe(8) atoms. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(13), one Fe(2), and one Fe(8) atom.
Fe2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. There are thirteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(3), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-59°. The Fe(1)-O(14) bond length is 1.95 Å. The Fe(1)-O(3) bond length is 1.97 Å. Both Fe(1)-O(1) bond lengths are 1.88 Å. In the second Fe site, Fe(2) is bonded to one O(16), one O(3), two equivalent O(1), and two equivalent O(18) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(13)O4 tetrahedra,  an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(2)-O(16) bond length is 2.04 Å. The Fe(2)-O(3) bond length is 2.07 Å. Both Fe(2)-O(1) bond lengths are 1.95 Å. Both Fe(2)-O(18) bond lengths are 2.11 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Fe(13)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(9)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(3)-O(1) bond length is 1.93 Å. The Fe(3)-O(2) bond length is 1.98 Å. The Fe(3)-O(3) bond length is 2.01 Å. The Fe(3)-O(5) bond length is 2.03 Å. The Fe(3)-O(6) bond length is 1.96 Å. The Fe(3)-O(7) bond length is 1.96 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(9), and two equivalent O(4) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-62°. The Fe(4)-O(2) bond length is 1.85 Å. The Fe(4)-O(9) bond length is 1.98 Å. Both Fe(4)-O(4) bond lengths are 1.96 Å. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(9)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The Fe(5)-O(5) bond length is 2.05 Å. The Fe(5)-O(9) bond length is 2.08 Å. Both Fe(5)-O(4) bond lengths are 2.15 Å. Both Fe(5)-O(6) bond lengths are 1.95 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(12), one O(13), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The Fe(6)-O(10) bond length is 2.07 Å. The Fe(6)-O(12) bond length is 2.06 Å. The Fe(6)-O(13) bond length is 2.08 Å. The Fe(6)-O(4) bond length is 2.08 Å. The Fe(6)-O(8) bond length is 1.94 Å. The Fe(6)-O(9) bond length is 2.10 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(15), two equivalent O(11), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with three equivalent Fe(11)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(12)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(7)-O(10) bond length is 2.18 Å. The Fe(7)-O(15) bond length is 1.96 Å. Both Fe(7)-O(11) bond lengths are 1.96 Å. Both Fe(7)-O(12) bond lengths are 2.16 Å. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(14), one O(15), one O(16), one O(17), and one O(18) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(11)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, edges with two equivalent Fe(12)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(8)-O(11) bond length is 1.96 Å. The Fe(8)-O(14) bond length is 2.08 Å. The Fe(8)-O(15) bond length is 1.97 Å. The Fe(8)-O(16) bond length is 2.13 Å. The Fe(8)-O(17) bond length is 2.07 Å. The Fe(8)-O(18) bond length is 2.09 Å. In the ninth Fe site, Fe(9) is bonded to one O(13), one O(5), and two equivalent O(6) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. The Fe(9)-O(13) bond length is 2.01 Å. The Fe(9)-O(5) bond length is 1.96 Å. Both Fe(9)-O(6) bond lengths are 1.88 Å. In the tenth Fe site, Fe(10) is bonded to one O(13), one O(8), two equivalent O(12), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. The Fe(10)-O(13) bond length is 2.09 Å. The Fe(10)-O(8) bond length is 1.95 Å. Both Fe(10)-O(12) bond lengths are 2.07 Å. Both Fe(10)-O(4) bond lengths are 2.06 Å. In the eleventh Fe site, Fe(11) is bonded to one O(10), one O(17), and two equivalent O(12) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-62°. The Fe(11)-O(10) bond length is 1.96 Å. The Fe(11)-O(17) bond length is 1.92 Å. Both Fe(11)-O(12) bond lengths are 1.96 Å. In the twelfth Fe site, Fe(12) is bonded to one O(14), one O(17), two equivalent O(11), and two equivalent O(18) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(11)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, and edges with four equivalent Fe(8)O6 octahedra. The Fe(12)-O(14) bond length is 2.09 Å. The Fe(12)-O(17) bond length is 2.09 Å. Both Fe(12)-O(11) bond lengths are 1.97 Å. Both Fe(12)-O(18) bond lengths are 2.08 Å. In the thirteenth Fe site, Fe(13) is bonded to one O(16), one O(7), and two equivalent O(18) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Fe(13)-O(16) bond length is 1.96 Å. The Fe(13)-O(7) bond length is 1.91 Å. Both Fe(13)-O(18) bond lengths are 1.95 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(4), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(5), one Fe(9), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(13) and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10) and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Fe(4), one Fe(5), and two equivalent Fe(6) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(11), one Fe(7), and two equivalent Fe(6) atoms. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Fe(12), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(11), one Fe(6), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Fe(10), one Fe(9), and two equivalent Fe(6) atoms. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(12), and two equivalent Fe(8) atoms. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(8) atoms. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Fe(13), one Fe(2), and two equivalent Fe(8) atoms. In the seventeenth O site, O(17) is bonded in a distorted trigonal pyramidal geometry to one Fe(11), one Fe(12), and two equivalent Fe(8) atoms. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(13), one Fe(2), and one Fe(8) atom.