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DOE OSTI2020

Materials Data on TiFeSb by Materials Project

FeTiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Sb atoms. All Ti–Fe bond lengths are 2.58 Å. All Ti–Sb bond lengths are 2.98 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.58 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti5FeSb2 by Materials Project

Ti5FeSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Fe and four equivalent Sb atoms. Both Ti–Fe bond lengths are 2.55 Å. There are a spread of Ti–Sb bond distances ranging from 2.81–3.11 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.57 Å. All Ti–Sb bond lengths are 2.75 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Ti and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.57 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗