Materials Data on Ti4Fe2O by Materials Project
Fe2Ti4O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a bent 150 degrees geometry to four Fe and two equivalent O atoms. There are two shorter (2.73 Å) and two longer (3.06 Å) Ti–Fe bond lengths. Both Ti–O bond lengths are 2.14 Å. In the second Ti site, Ti is bonded in a bent 150 degrees geometry to four Fe and two equivalent O atoms. There are two shorter (3.05 Å) and two longer (3.06 Å) Ti–Fe bond lengths. Both Ti–O bond lengths are 2.16 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. All Ti–Fe bond lengths are 2.55 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Ti and three equivalent Fe atoms to form distorted FeTi9Fe3 cuboctahedra that share corners with three equivalent FeTi6Fe6 cuboctahedra, edges with six equivalent OTi6 octahedra, and faces with ten FeTi9Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the second Fe site, Fe is bonded to six Ti and six Fe atoms to form distorted FeTi6Fe6 cuboctahedra that share corners with six FeTi9Fe3 cuboctahedra, corners with three equivalent OTi6 octahedra, faces with seven FeTi9Fe3 cuboctahedra, and faces with three equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Fe–Fe bond lengths are 2.76 Å. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with three equivalent FeTi6Fe6 cuboctahedra, corners with six equivalent OTi6 octahedra, edges with six equivalent FeTi9Fe3 cuboctahedra, and faces with three equivalent FeTi6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°.