Materials Data on ScNi5 by Materials Project

Abstract

ScNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.73 Å) and twelve longer (3.08 Å) Sc–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiSc4Ni8 cuboctahedra. There are four shorter (2.36 Å) and four longer (2.40 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Sc and nine Ni atoms to form distorted NiSc3Ni9 cuboctahedra that share corners with twenty-one NiSc4Ni8 cuboctahedra, edges with six equivalent NiSc3Ni9 cuboctahedra, and faces with twenty-three NiSc4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.73 Å.