Fe3O4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O4 tetrahedra, corners with four equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O4 tetrahedra, corners with four equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(5)O4 tetrahedra, corners with four equivalent Fe(6)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(5)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the seventh Fe site, Fe(7) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(5)O4 tetrahedra, corners with four equivalent Fe(6)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the eighth Fe site, Fe(8) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(5)O4 tetrahedra, corners with four equivalent Fe(6)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the ninth Fe site, Fe(9) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O4 tetrahedra, corners with four equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), one Fe(7), and one Fe(8) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(6), and one Fe(9) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(4), one Fe(5), and one Fe(9) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(6), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), one Fe(5), and one Fe(9) atom.
Fe3O4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O4 tetrahedra, corners with four equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. Both Fe(1)-O(2) bond lengths are 2.14 Å. Both Fe(1)-O(4) bond lengths are 2.09 Å. Both Fe(1)-O(6) bond lengths are 2.15 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O4 tetrahedra, corners with four equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. Both Fe(2)-O(2) bond lengths are 2.04 Å. Both Fe(2)-O(6) bond lengths are 2.05 Å. Both Fe(2)-O(8) bond lengths are 2.06 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(5)O4 tetrahedra, corners with four equivalent Fe(6)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. Both Fe(3)-O(1) bond lengths are 2.04 Å. Both Fe(3)-O(3) bond lengths are 2.05 Å. Both Fe(3)-O(7) bond lengths are 2.06 Å. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(5)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. The Fe(4)-O(3) bond length is 2.09 Å. The Fe(4)-O(4) bond length is 2.04 Å. The Fe(4)-O(5) bond length is 2.01 Å. The Fe(4)-O(6) bond length is 2.11 Å. The Fe(4)-O(7) bond length is 2.07 Å. The Fe(4)-O(8) bond length is 2.07 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-60°. The Fe(5)-O(1) bond length is 1.92 Å. The Fe(5)-O(4) bond length is 1.93 Å. The Fe(5)-O(6) bond length is 1.94 Å. The Fe(5)-O(8) bond length is 1.95 Å. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. The Fe(6)-O(2) bond length is 1.90 Å. The Fe(6)-O(3) bond length is 1.94 Å. The Fe(6)-O(5) bond length is 1.92 Å. The Fe(6)-O(7) bond length is 1.95 Å. In the seventh Fe site, Fe(7) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(5)O4 tetrahedra, corners with four equivalent Fe(6)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. Both Fe(7)-O(1) bond lengths are 2.12 Å. Both Fe(7)-O(3) bond lengths are 2.15 Å. Both Fe(7)-O(5) bond lengths are 2.15 Å. In the eighth Fe site, Fe(8) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(5)O4 tetrahedra, corners with four equivalent Fe(6)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. Both Fe(8)-O(1) bond lengths are 2.12 Å. Both Fe(8)-O(5) bond lengths are 2.16 Å. Both Fe(8)-O(7) bond lengths are 2.17 Å. In the ninth Fe site, Fe(9) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(6)O4 tetrahedra, corners with four equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. Both Fe(9)-O(2) bond lengths are 2.11 Å. Both Fe(9)-O(4) bond lengths are 2.17 Å. Both Fe(9)-O(8) bond lengths are 2.18 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), one Fe(7), and one Fe(8) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(6), and one Fe(9) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(4), one Fe(5), and one Fe(9) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(6), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), one Fe(5), and one Fe(9) atom.