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HoHg2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one HoHg2 sheet oriented in the (0, 0, 1) direction. Ho is bonded in a distorted hexagonal planar geometry to six equivalent Hg atoms. All Ho–Hg bond lengths are 3.09 Å. Hg is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms.
HoHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Hg atoms to form a mixture of distorted edge and face-sharing HoHg12 cuboctahedra. All Ho–Hg bond lengths are 3.33 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.86 Å.
HoHg2 is Titanium Disilicide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted q6 geometry to ten equivalent Hg atoms. There are a spread of Ho–Hg bond distances ranging from 3.19–3.32 Å. Hg is bonded in a 10-coordinate geometry to five equivalent Ho atoms.