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ZrAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAu2Zn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.67 Å. Au is bonded in a linear geometry to one Zr and one Zn atom. The Au–Zn bond length is 2.71 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
ZrAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Zr–Au bond lengths are 2.88 Å. Au is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Au–Zn bond lengths are 2.88 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.