Materials Data on TiFe2 by Materials Project
Fe2Ti is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Fe atoms. There are one shorter (2.92 Å) and three longer (2.93 Å) Ti–Ti bond lengths. There are three shorter (2.78 Å) and nine longer (2.80 Å) Ti–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe–Fe bond lengths.