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NdIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Ir atoms to form a mixture of corner and face-sharing NdIr12 cuboctahedra. All Nd–Ir bond lengths are 2.92 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.
NdIr3 crystallizes in the trigonal R-3m 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 twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.39 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.44 Å) Nd–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Nd and seven Ir atoms to form a mixture of edge, face, and corner-sharing IrNd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.76 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra.