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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiFe2Sn by Materials Project

Fe2TiSn 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 Sn atoms. All Ti–Fe bond lengths are 2.62 Å. All Ti–Sn bond lengths are 3.02 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Fe–Sn bond lengths are 2.62 Å. Sn 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 TiFeSn by Materials Project

FeTiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sn atoms. All Ti–Fe bond lengths are 2.70 Å. All Ti–Sn bond lengths are 2.70 Å. Fe is bonded to four equivalent Ti and six equivalent Sn atoms to form distorted FeTi4Sn6 tetrahedra that share corners with four equivalent SnTi4Fe6 tetrahedra, corners with six equivalent FeTi4Sn6 tetrahedra, edges with six equivalent SnTi4Fe6 tetrahedra, and faces with twelve equivalent FeTi4Sn6 tetrahedra. All Fe–Sn bond lengths are 3.11 Å. Sn is bonded to four equivalent Ti and six equivalent Fe atoms to form distorted SnTi4Fe6 tetrahedra that share corners with four equivalent FeTi4Sn6 tetrahedra, corners with six equivalent SnTi4Fe6 tetrahedra, edges with six equivalent FeTi4Sn6 tetrahedra, and faces with twelve equivalent SnTi4Fe6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5FeSn3 by Materials Project

Ti5FeSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Fe and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing TiFe2Sn5 pentagonal bipyramids. Both Ti–Fe bond lengths are 2.42 Å. There are a spread of Ti–Sn bond distances ranging from 2.88–3.03 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Sn bond lengths are 2.88 Å. Fe is bonded to six equivalent Ti atoms to form face-sharing FeTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗