Materials Data on ZnFeBi by Materials Project

Abstract

FeZnBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe is bonded to six equivalent Zn and four equivalent Bi atoms to form distorted FeZn6Bi4 tetrahedra that share corners with four equivalent ZnFe6Bi4 tetrahedra, corners with six equivalent FeZn6Bi4 tetrahedra, edges with six equivalent ZnFe6Bi4 tetrahedra, and faces with twelve equivalent FeZn6Bi4 tetrahedra. All Fe–Zn bond lengths are 3.26 Å. All Fe–Bi bond lengths are 2.83 Å. Zn is bonded to six equivalent Fe and four equivalent Bi atoms to form distorted ZnFe6Bi4 tetrahedra that share corners with four equivalent FeZn6Bi4 tetrahedra, corners with six equivalent ZnFe6Bi4 tetrahedra, edges with six equivalent FeZn6Bi4 tetrahedra, and faces with twelve equivalent ZnFe6Bi4 tetrahedra. All Zn–Bi bond lengths are 2.83 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Zn atoms.