Fe3O4 crystallizes in the monoclinic Cm space group. There are five 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 edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. 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(3), one Fe(5), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), and two equivalent Fe(1) atoms.
Fe3O4 crystallizes in the monoclinic Cm space group. There are five 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 edge-sharing FeO6 octahedra. The Fe(1)-O(1) bond length is 1.98 Å. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-O(5) bond length is 1.99 Å. The Fe(1)-O(6) bond length is 1.97 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Fe(2)-O(4) bond length is 2.05 Å. The Fe(2)-O(5) bond length is 2.07 Å. Both Fe(2)-O(2) bond lengths are 2.16 Å. Both Fe(2)-O(3) bond lengths are 2.20 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Fe(3)-O(1) bond length is 2.07 Å. The Fe(3)-O(6) bond length is 2.00 Å. Both Fe(3)-O(2) bond lengths are 2.14 Å. Both Fe(3)-O(3) bond lengths are 2.09 Å. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Fe(4)-O(4) bond length is 2.11 Å. The Fe(4)-O(6) bond length is 2.11 Å. Both Fe(4)-O(2) bond lengths are 2.17 Å. Both Fe(4)-O(3) bond lengths are 2.18 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. The Fe(5)-O(1) bond length is 2.07 Å. The Fe(5)-O(5) bond length is 2.02 Å. Both Fe(5)-O(2) bond lengths are 2.11 Å. Both Fe(5)-O(3) bond lengths are 2.08 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(3), one Fe(5), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), and two equivalent Fe(1) atoms.