Fe3O4 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-41°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded to one Fe(1), one Fe(4), and two equivalent Fe(6) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(5) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(2), one Fe(6), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(3) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(5) and two equivalent Fe(6) atoms.
Fe3O4 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. The Fe(1)-O(1) bond length is 1.92 Å. The Fe(1)-O(3) bond length is 1.92 Å. The Fe(1)-O(6) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The Fe(2)-O(2) bond length is 1.89 Å. The Fe(2)-O(4) bond length is 1.92 Å. The Fe(2)-O(5) bond length is 1.92 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. The Fe(3)-O(1) bond length is 1.97 Å. The Fe(3)-O(4) bond length is 2.15 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Fe(3)-O(6) bond length. There is one shorter (2.11 Å) and one longer (2.13 Å) Fe(3)-O(7) bond length. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. The Fe(4)-O(2) bond length is 1.96 Å. The Fe(4)-O(3) bond length is 2.12 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Fe(4)-O(5) bond length. There is one shorter (2.15 Å) and one longer (2.16 Å) Fe(4)-O(7) bond length. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-41°. The Fe(5)-O(2) bond length is 1.98 Å. The Fe(5)-O(6) bond length is 2.11 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Fe(5)-O(4) bond length. There is one shorter (2.14 Å) and one longer (2.15 Å) Fe(5)-O(8) bond length. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-39°. The Fe(6)-O(1) bond length is 1.96 Å. The Fe(6)-O(5) bond length is 2.14 Å. Both Fe(6)-O(3) bond lengths are 2.03 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Fe(6)-O(8) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded to one Fe(1), one Fe(4), and two equivalent Fe(6) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(5) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(2), one Fe(6), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(3) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(5) and two equivalent Fe(6) atoms.