Materials Data on TiFeSn by Materials Project

Abstract

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.