TaFeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Ta(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Sb(1) atoms. Fe(1) is bonded to four equivalent Ta(1) and six equivalent Sb(1) atoms to form distorted FeTa4Sb6 tetrahedra that share corners with four equivalent Sb(1)Ta4Fe6 tetrahedra, corners with six equivalent Fe(1)Ta4Sb6 tetrahedra, edges with six equivalent Sb(1)Ta4Fe6 tetrahedra, and faces with twelve equivalent Fe(1)Ta4Sb6 tetrahedra. Sb(1) is bonded to four equivalent Ta(1) and six equivalent Fe(1) atoms to form distorted SbTa4Fe6 tetrahedra that share corners with four equivalent Fe(1)Ta4Sb6 tetrahedra, corners with six equivalent Sb(1)Ta4Fe6 tetrahedra, edges with six equivalent Fe(1)Ta4Sb6 tetrahedra, and faces with twelve equivalent Sb(1)Ta4Fe6 tetrahedra.
TaFeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Ta(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Sb(1) atoms. All Ta(1)-Fe(1) bond lengths are 2.68 Å. All Ta(1)-Sb(1) bond lengths are 2.68 Å. Fe(1) is bonded to four equivalent Ta(1) and six equivalent Sb(1) atoms to form distorted FeTa4Sb6 tetrahedra that share corners with four equivalent Sb(1)Ta4Fe6 tetrahedra, corners with six equivalent Fe(1)Ta4Sb6 tetrahedra, edges with six equivalent Sb(1)Ta4Fe6 tetrahedra, and faces with twelve equivalent Fe(1)Ta4Sb6 tetrahedra. All Fe(1)-Sb(1) bond lengths are 3.09 Å. Sb(1) is bonded to four equivalent Ta(1) and six equivalent Fe(1) atoms to form distorted SbTa4Fe6 tetrahedra that share corners with four equivalent Fe(1)Ta4Sb6 tetrahedra, corners with six equivalent Sb(1)Ta4Fe6 tetrahedra, edges with six equivalent Fe(1)Ta4Sb6 tetrahedra, and faces with twelve equivalent Sb(1)Ta4Fe6 tetrahedra.