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LiHg2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHg2In ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.70 Å. Hg is bonded in a linear geometry to one Li and one In atom. The Hg–In bond length is 3.08 Å. In is bonded in a linear geometry to two equivalent Hg atoms.
LiHg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.11 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Hg–In bond lengths are 3.11 Å. In is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.