Fe2TiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(8), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-57°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(1), and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded to one O(3), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-56°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(7) atoms. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OTiFe4 square pyramids that share corners with two equivalent O(6)Ti2Fe3 square pyramids, edges with two equivalent O(1)TiFe4 square pyramids, and edges with three equivalent O(6)Ti2Fe3 square pyramids. In the second O site, O(2) is bonded to one Ti(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form OTiFe4 square pyramids that share corners with two equivalent O(5)Ti2Fe3 square pyramids, edges with two equivalent O(2)TiFe4 square pyramids, and edges with three equivalent O(5)Ti2Fe3 square pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Fe(4) atom. In the fifth O site, O(5) is bonded to two equivalent Ti(1), one Fe(3), and two equivalent Fe(4) atoms to form OTi2Fe3 square pyramids that share corners with two equivalent O(2)TiFe4 square pyramids, edges with two equivalent O(5)Ti2Fe3 square pyramids, and edges with three equivalent O(2)TiFe4 square pyramids. In the sixth O site, O(6) is bonded to two equivalent Ti(2), one Fe(1), and two equivalent Fe(2) atoms to form OTi2Fe3 square pyramids that share corners with two equivalent O(1)TiFe4 square pyramids, edges with two equivalent O(6)Ti2Fe3 square pyramids, and edges with three equivalent O(1)TiFe4 square pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(4), and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(2), and two equivalent Fe(1) atoms.
Fe2TiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(8), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-56°. The Ti(1)-O(2) bond length is 2.09 Å. The Ti(1)-O(8) bond length is 1.90 Å. Both Ti(1)-O(4) bond lengths are 1.96 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Ti(1)-O(5) bond length. In the second Ti site, Ti(2) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-57°. The Ti(2)-O(1) bond length is 2.09 Å. The Ti(2)-O(7) bond length is 1.89 Å. Both Ti(2)-O(3) bond lengths are 1.96 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Ti(2)-O(6) bond length. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(1), and two equivalent O(8) atoms. The Fe(1)-O(6) bond length is 2.33 Å. There is one shorter (2.06 Å) and one longer (2.15 Å) Fe(1)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.14 Å) Fe(1)-O(8) bond length. In the second Fe site, Fe(2) is bonded to one O(3), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-56°. The Fe(2)-O(3) bond length is 2.18 Å. The Fe(2)-O(8) bond length is 2.14 Å. Both Fe(2)-O(1) bond lengths are 2.15 Å. There is one shorter (2.21 Å) and one longer (2.23 Å) Fe(2)-O(6) bond length. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(7) atoms. The Fe(3)-O(5) bond length is 2.34 Å. There is one shorter (2.10 Å) and one longer (2.11 Å) Fe(3)-O(2) bond length. Both Fe(3)-O(7) bond lengths are 2.11 Å. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-57°. The Fe(4)-O(4) bond length is 2.18 Å. The Fe(4)-O(7) bond length is 2.14 Å. There is one shorter (2.14 Å) and one longer (2.16 Å) Fe(4)-O(2) bond length. There is one shorter (2.20 Å) and one longer (2.23 Å) Fe(4)-O(5) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OTiFe4 square pyramids that share corners with two equivalent O(6)Ti2Fe3 square pyramids, edges with two equivalent O(1)TiFe4 square pyramids, and edges with three equivalent O(6)Ti2Fe3 square pyramids. In the second O site, O(2) is bonded to one Ti(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form OTiFe4 square pyramids that share corners with two equivalent O(5)Ti2Fe3 square pyramids, edges with two equivalent O(2)TiFe4 square pyramids, and edges with three equivalent O(5)Ti2Fe3 square pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Fe(4) atom. In the fifth O site, O(5) is bonded to two equivalent Ti(1), one Fe(3), and two equivalent Fe(4) atoms to form OTi2Fe3 square pyramids that share corners with two equivalent O(2)TiFe4 square pyramids, edges with two equivalent O(5)Ti2Fe3 square pyramids, and edges with three equivalent O(2)TiFe4 square pyramids. In the sixth O site, O(6) is bonded to two equivalent Ti(2), one Fe(1), and two equivalent Fe(2) atoms to form OTi2Fe3 square pyramids that share corners with two equivalent O(1)TiFe4 square pyramids, edges with two equivalent O(6)Ti2Fe3 square pyramids, and edges with three equivalent O(1)TiFe4 square pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(4), and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(2), and two equivalent Fe(1) atoms.