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Ca2HgIn crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Ca2HgIn ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a linear geometry to one Hg and one In atom. The Ca–Hg bond length is 3.28 Å. The Ca–In bond length is 3.10 Å. Hg is bonded in a linear geometry to two equivalent Ca atoms. In is bonded in a linear geometry to two equivalent Ca atoms.
Ca2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Ca–Hg bond lengths are 3.32 Å. All Ca–In bond lengths are 3.32 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.