Fe3O4 is Hausmannite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(4), and two equivalent O(3) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the second Fe site, Fe(2) is bonded to one O(12), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(10)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(9), and two equivalent O(6) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(7), one O(8), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the tenth Fe site, Fe(10) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(7), one Fe(8), and one Fe(9) atom. In the second O site, O(2) is bonded to one Fe(10), one Fe(3), one Fe(4), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(10), and two equivalent Fe(8) atoms. In the fifth O site, O(5) is bonded to one Fe(5), one Fe(9), and two equivalent Fe(8) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(7), and two equivalent Fe(6) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(7), and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded to one Fe(2), one Fe(5), and two equivalent Fe(8) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(8) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(9), and two equivalent Fe(6) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(6) atoms.
Fe3O4 is Hausmannite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(4), and two equivalent O(3) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-60°. The Fe(1)-O(10) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 1.95 Å. Both Fe(1)-O(3) bond lengths are 1.93 Å. In the second Fe site, Fe(2) is bonded to one O(12), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. The Fe(2)-O(12) bond length is 1.96 Å. The Fe(2)-O(9) bond length is 2.06 Å. Both Fe(2)-O(1) bond lengths are 2.10 Å. Both Fe(2)-O(3) bond lengths are 2.08 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(10)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(3)-O(10) bond length is 2.14 Å. The Fe(3)-O(8) bond length is 2.07 Å. Both Fe(3)-O(2) bond lengths are 2.06 Å. Both Fe(3)-O(6) bond lengths are 2.02 Å. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-61°. The Fe(4)-O(11) bond length is 2.01 Å. The Fe(4)-O(12) bond length is 2.04 Å. Both Fe(4)-O(2) bond lengths are 2.08 Å. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(9), and two equivalent O(6) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Fe(5)-O(5) bond length is 2.11 Å. The Fe(5)-O(9) bond length is 2.11 Å. Both Fe(5)-O(6) bond lengths are 2.00 Å. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The Fe(6)-O(11) bond length is 2.13 Å. The Fe(6)-O(12) bond length is 2.10 Å. The Fe(6)-O(3) bond length is 2.21 Å. The Fe(6)-O(6) bond length is 2.19 Å. The Fe(6)-O(7) bond length is 2.17 Å. The Fe(6)-O(8) bond length is 2.15 Å. In the seventh Fe site, Fe(7) is bonded to one O(7), one O(8), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. The Fe(7)-O(7) bond length is 1.90 Å. The Fe(7)-O(8) bond length is 1.91 Å. Both Fe(7)-O(1) bond lengths are 1.98 Å. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(8)-O(1) bond length is 2.09 Å. The Fe(8)-O(10) bond length is 2.10 Å. The Fe(8)-O(2) bond length is 2.01 Å. The Fe(8)-O(4) bond length is 2.08 Å. The Fe(8)-O(5) bond length is 2.02 Å. The Fe(8)-O(9) bond length is 2.03 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(9)-O(11) bond length is 1.94 Å. The Fe(9)-O(5) bond length is 2.09 Å. Both Fe(9)-O(1) bond lengths are 2.12 Å. Both Fe(9)-O(3) bond lengths are 2.08 Å. In the tenth Fe site, Fe(10) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(10)-O(4) bond length is 2.18 Å. The Fe(10)-O(7) bond length is 2.03 Å. Both Fe(10)-O(2) bond lengths are 2.07 Å. Both Fe(10)-O(6) bond lengths are 2.02 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(7), one Fe(8), and one Fe(9) atom. In the second O site, O(2) is bonded to one Fe(10), one Fe(3), one Fe(4), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(10), and two equivalent Fe(8) atoms. In the fifth O site, O(5) is bonded to one Fe(5), one Fe(9), and two equivalent Fe(8) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(7), and two equivalent Fe(6) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(7), and two equivalent Fe(6) atoms. In the ninth O site, O(9) is bonded to one Fe(2), one Fe(5), and two equivalent Fe(8) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(8) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(9), and two equivalent Fe(6) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(6) atoms.