Materials Data on Ni5Sb2 by Materials Project

Abstract

Ni5Sb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to four Sb3- atoms to form distorted NiSb4 tetrahedra that share corners with six equivalent NiSb5 square pyramids, corners with twelve equivalent NiSb4 tetrahedra, edges with two equivalent NiSb5 square pyramids, and edges with four NiSb4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Ni–Sb bond lengths. In the second Ni+1.20+ site, Ni+1.20+ is bonded to five Sb3- atoms to form distorted NiSb5 square pyramids that share corners with two equivalent NiSb5 square pyramids, corners with sixteen NiSb4 tetrahedra, edges with three equivalent NiSb5 square pyramids, edges with four NiSb4 tetrahedra, and faces with two equivalent NiSb4 tetrahedra. There are a spread of Ni–Sb bond distances ranging from 2.62–2.83 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four Sb3- atoms. There are a spread of Ni–Sb bond distances ranging from 2.59–2.71 Å. In the fourth Ni+1.20+ site, Ni+1.20+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with five equivalent NiSb5 square pyramids, corners with ten NiSb4 tetrahedra, an edgeedge with one NiSb5 square pyramid, edges with five NiSb4 tetrahedra, and a faceface with one NiSb5 square pyramid. There are a spread of Ni–Sb bond distances ranging from 2.58–2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 11-coordinate geometry to eleven Ni+1.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Ni+1.20+ atoms.