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Y2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Y–Hg bond lengths are 3.26 Å. All Y–Tl bond lengths are 3.26 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
Y2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2HgTl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Hg and one Tl atom. The Y–Hg bond length is 3.13 Å. The Y–Tl bond length is 2.92 Å. Hg is bonded in a linear geometry to two equivalent Y atoms. Tl is bonded in a linear geometry to two equivalent Y atoms.