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NdNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Nd–Ni bond lengths are 3.03 Å. Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiNd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å.
NdNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Nd–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å.
Nd2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.95–3.23 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.86–3.14 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Nd and ten Ni atoms to form NiNd2Ni10 cuboctahedra that share corners with fourteen NiNd2Ni10 cuboctahedra, edges with six equivalent NiNd3Ni9 cuboctahedra, and faces with ten NiNd2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.55 Å. In the second Ni site, Ni is bonded to three Nd and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiNd3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.61 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Nd and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.68 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Nd and thirteen Ni atoms. The Ni–Ni bond length is 2.35 Å.
NdNi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.94–3.06 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Nd and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.66 Å.
Nd4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Ni clusters. Nd is bonded in a single-bond geometry to one Ni atom. The Nd–Ni bond length is 2.60 Å. Ni is bonded in a tetrahedral geometry to four equivalent Nd atoms.