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PuNi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pu is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.84–2.95 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Pu and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.47 Å.
PuNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.15 Å) Pu–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 Pu and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Pu and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPu4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å.
PuNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Pu–Ni bond lengths are 2.86 Å. Ni is bonded to six equivalent Pu and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiPu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å.
Pu2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.89–3.21 Å. In the second Pu site, Pu is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.79–3.11 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Pu and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.72 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Pu and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.59 Å. In the third Ni site, Ni is bonded to two equivalent Pu and ten Ni atoms to form NiPu2Ni10 cuboctahedra that share corners with fourteen NiPu2Ni10 cuboctahedra, edges with six equivalent NiPu3Ni9 cuboctahedra, and faces with ten NiPu2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the fourth Ni site, Ni is bonded to three Pu and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiPu3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.39 Å.
PuNi4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 9-coordinate geometry to fourteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.82–2.91 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.81–3.17 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.50 Å. In the second Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Pu and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.88 Å.
PuNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.91–3.04 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.88 Å) and twelve longer (3.21 Å) Pu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Pu and seven Ni atoms to form a mixture of face, edge, and corner-sharing NiPu5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. All Ni–Ni bond lengths are 2.88 Å. In the third Ni site, Ni is bonded to six equivalent Pu and six equivalent Ni atoms to form NiPu6Ni6 cuboctahedra that share corners with twelve equivalent NiPu5Ni7 cuboctahedra, edges with six equivalent NiPu6Ni6 cuboctahedra, and faces with eighteen equivalent NiPu5Ni7 cuboctahedra.
Pu4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pu4Ni clusters. Pu is bonded in a single-bond geometry to one Ni atom. The Pu–Ni bond length is 2.52 Å. Ni is bonded in a tetrahedral geometry to four equivalent Pu atoms.