Materials Data on TiFeAs by Materials Project
TiFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five As atoms. There are two shorter (2.80 Å) and four longer (2.90 Å) Ti–Fe bond lengths. There are one shorter (2.60 Å) and four longer (2.63 Å) Ti–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Fe atoms.
36 MATERIALS SCIENCE↗