Materials Data on GdNi3 by Materials Project
GdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.18 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.84–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Gd and six equivalent Ni atoms to form NiGd6Ni6 cuboctahedra that share corners with twelve equivalent NiGd5Ni7 cuboctahedra, edges with six equivalent NiGd6Ni6 cuboctahedra, and faces with eighteen equivalent NiGd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Ni atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Gd and seven Ni atoms to form distorted NiGd5Ni7 cuboctahedra that share corners with seventeen NiGd6Ni6 cuboctahedra, edges with eight equivalent NiGd5Ni7 cuboctahedra, and faces with fourteen NiGd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.