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NdHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Nd–Hg bond lengths are 3.33 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
NdHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Hg atoms to form a mixture of distorted edge and face-sharing NdHg12 cuboctahedra. All Nd–Hg bond lengths are 3.41 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.92 Å.
Nd3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Hg atoms to form distorted NdNd8Hg4 cuboctahedra that share corners with twelve equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with ten equivalent NdNd8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.53 Å) Nd–Nd bond lengths. All Nd–Hg bond lengths are 3.53 Å. In the second Nd site, Nd is bonded in a distorted square co-planar geometry to eight equivalent Nd and four equivalent Hg atoms. All Nd–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Nd atoms to form HgNd12 cuboctahedra that share corners with four equivalent HgNd12 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, edges with sixteen equivalent NdNd8Hg4 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with eight equivalent NdNd8Hg4 cuboctahedra.