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NaHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing NaHg12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.36 Å) Na–Hg bond lengths. Hg is bonded in a see-saw-like geometry to four equivalent Na atoms.
NaHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.24 Å) and six longer (3.74 Å) Na–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing HgNa4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Hg atoms.
NaHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing NaHg12 cuboctahedra. All Na–Hg bond lengths are 3.36 Å. Hg is bonded in a square co-planar geometry to four equivalent Na atoms.