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Y2HgZn 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 Zn atoms. All Y–Hg bond lengths are 3.18 Å. All Y–Zn bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
Y2HgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2HgZn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Hg and one Zn atom. The Y–Hg bond length is 3.00 Å. The Y–Zn bond length is 3.03 Å. Hg is bonded in a linear geometry to two equivalent Y atoms. Zn is bonded in a linear geometry to two equivalent Y atoms.