Materials Data on SmNi3 by Materials Project

Abstract

SmNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.14 Å. In the second Sm site, Sm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Sm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiSm5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.55 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra.