Materials Data on CoNiSb by Materials Project
CoNiSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co1+ is bonded to six equivalent Sb3- atoms to form CoSb6 octahedra that share corners with twelve equivalent CoSb6 octahedra, corners with twelve equivalent NiSb5 trigonal bipyramids, edges with six equivalent CoSb6 octahedra, faces with two equivalent CoSb6 octahedra, and faces with six equivalent NiSb5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.79 Å. Ni2+ is bonded to five equivalent Sb3- atoms to form NiSb5 trigonal bipyramids that share corners with twelve equivalent CoSb6 octahedra, corners with eight equivalent NiSb5 trigonal bipyramids, edges with six equivalent NiSb5 trigonal bipyramids, and faces with six equivalent CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are three shorter (2.45 Å) and two longer (2.69 Å) Ni–Sb bond lengths. Sb3- is bonded in a 11-coordinate geometry to six equivalent Co1+ and five equivalent Ni2+ atoms.