Fe2Ti4O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1), two equivalent Fe(2), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1), two equivalent Fe(2), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Fe(2) atoms to form distorted FeTi9Fe3 cuboctahedra that share corners with three equivalent Fe(2)Ti6Fe6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with four equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Ti9Fe3 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeTi6Fe6 cuboctahedra that share corners with three equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with three equivalent Fe(1)Ti9Fe3 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with four equivalent Fe(1)Ti9Fe3 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 46°. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with three equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Fe(1)Ti9Fe3 cuboctahedra, and faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°.
Fe2Ti4O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1), two equivalent Fe(2), and two equivalent O(1) atoms. Both Ti(1)-Fe(1) bond lengths are 3.06 Å. Both Ti(1)-Fe(2) bond lengths are 2.73 Å. Both Ti(1)-O(1) bond lengths are 2.14 Å. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1), two equivalent Fe(2), and two equivalent O(1) atoms. Both Ti(2)-Fe(1) bond lengths are 3.05 Å. Both Ti(2)-Fe(2) bond lengths are 3.06 Å. Both Ti(2)-O(1) bond lengths are 2.16 Å. In the third Ti site, Ti(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(1) atoms. All Ti(3)-Fe(1) bond lengths are 2.55 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Fe(2) atoms to form distorted FeTi9Fe3 cuboctahedra that share corners with three equivalent Fe(2)Ti6Fe6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with four equivalent Fe(2)Ti6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Ti9Fe3 cuboctahedra. All Fe(1)-Fe(2) bond lengths are 2.50 Å. In the second Fe site, Fe(2) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeTi6Fe6 cuboctahedra that share corners with three equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with three equivalent Fe(1)Ti9Fe3 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra, faces with four equivalent Fe(1)Ti9Fe3 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Fe(2)-Fe(2) bond lengths are 2.76 Å. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with three equivalent Fe(2)Ti6Fe6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Fe(1)Ti9Fe3 cuboctahedra, and faces with three equivalent Fe(2)Ti6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°.