Materials Data on TaFeSb by Materials Project

Abstract

TaFeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sb atoms. All Ta–Fe bond lengths are 2.68 Å. All Ta–Sb bond lengths are 2.68 Å. Fe is bonded to four equivalent Ta and six equivalent Sb atoms to form distorted FeTa4Sb6 tetrahedra that share corners with four equivalent SbTa4Fe6 tetrahedra, corners with six equivalent FeTa4Sb6 tetrahedra, edges with six equivalent SbTa4Fe6 tetrahedra, and faces with twelve equivalent FeTa4Sb6 tetrahedra. All Fe–Sb bond lengths are 3.09 Å. Sb is bonded to four equivalent Ta and six equivalent Fe atoms to form distorted SbTa4Fe6 tetrahedra that share corners with four equivalent FeTa4Sb6 tetrahedra, corners with six equivalent SbTa4Fe6 tetrahedra, edges with six equivalent FeTa4Sb6 tetrahedra, and faces with twelve equivalent SbTa4Fe6 tetrahedra.