Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the second Fe site, Fe(2) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(7)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(7)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. In the sixth Fe site, Fe(6) 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 Fe(1)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(7), and two equivalent Fe(6) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(7), and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(5), and two equivalent Fe(6) atoms.
Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. The Fe(1)-O(5) bond length is 1.90 Å. The Fe(1)-O(6) bond length is 1.94 Å. Both Fe(1)-O(1) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. Both Fe(2)-O(5) bond lengths are 2.09 Å. All Fe(2)-O(2) bond lengths are 2.15 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(7)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. Both Fe(3)-O(4) bond lengths are 2.06 Å. All Fe(3)-O(1) bond lengths are 2.06 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(7)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. Both Fe(4)-O(3) bond lengths are 2.07 Å. All Fe(4)-O(1) bond lengths are 2.16 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(6)O6 octahedra. Both Fe(5)-O(6) bond lengths are 2.07 Å. All Fe(5)-O(2) bond lengths are 2.05 Å. In the sixth Fe site, Fe(6) 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 Fe(1)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The Fe(6)-O(1) bond length is 2.05 Å. The Fe(6)-O(2) bond length is 2.09 Å. The Fe(6)-O(3) bond length is 2.09 Å. The Fe(6)-O(4) bond length is 2.11 Å. The Fe(6)-O(5) bond length is 2.10 Å. The Fe(6)-O(6) bond length is 2.13 Å. In the seventh Fe site, Fe(7) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. The Fe(7)-O(3) bond length is 1.92 Å. The Fe(7)-O(4) bond length is 1.96 Å. Both Fe(7)-O(2) bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(7), and two equivalent Fe(6) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(7), and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(5), and two equivalent Fe(6) atoms.