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CaHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing CaHg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.38 Å) Ca–Hg bond lengths. Hg is bonded in a distorted see-saw-like geometry to four equivalent Ca atoms.
CaHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to twelve Hg atoms to form a mixture of face and corner-sharing CaHg12 cuboctahedra. There are a spread of Ca–Hg bond distances ranging from 3.26–3.42 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Ca atoms. In the second Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Ca atoms.