Materials Data on NbCoSb by Materials Project

Abstract

NbCoSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent Sb3- atoms to form NbSb6 octahedra that share corners with six equivalent NbSb6 octahedra, corners with twelve equivalent CoSb4 tetrahedra, edges with twelve equivalent NbSb6 octahedra, and faces with four equivalent CoSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–Sb bond lengths are 2.99 Å. Co1+ is bonded to four equivalent Sb3- atoms to form CoSb4 tetrahedra that share corners with twelve equivalent NbSb6 octahedra, corners with twelve equivalent CoSb4 tetrahedra, and faces with four equivalent NbSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Co–Sb bond lengths are 2.59 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Nb2+ and four equivalent Co1+ atoms.