Materials Data on ErNi3 by Materials Project

Abstract

ErNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.17 Å) Er–Ni bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.82–3.07 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Er and six equivalent Ni atoms to form NiEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5Ni7 cuboctahedra, edges with six equivalent NiEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Er and seven Ni atoms to form distorted NiEr5Ni7 cuboctahedra that share corners with seventeen NiEr6Ni6 cuboctahedra, edges with eight equivalent NiEr5Ni7 cuboctahedra, and faces with fourteen NiEr6Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Ni–Ni bond lengths.