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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiFe2As by Materials Project

Fe2TiAs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent As atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–As bond lengths are 2.90 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent As atoms. All Fe–As bond lengths are 2.51 Å. As is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗