Materials Data on Ni3Sb by Materials Project
Ni3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to six equivalent Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent NiSb6 octahedra, corners with twenty-four equivalent NiSb4 tetrahedra, edges with twelve equivalent NiSb6 octahedra, and faces with eight equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Sb bond lengths are 2.96 Å. In the second Ni1+ site, Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent NiSb6 octahedra, corners with sixteen equivalent NiSb4 tetrahedra, edges with six equivalent NiSb4 tetrahedra, and faces with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a distorted body-centered cubic geometry to fourteen Ni1+ atoms.