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ZrPd2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrPd2Zn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Pd atoms. Both Zr–Pd bond lengths are 2.35 Å. Pd is bonded in a linear geometry to one Zr and one Zn atom. The Pd–Zn bond length is 2.57 Å. Zn is bonded in a linear geometry to two equivalent Pd atoms.
ZrPd2Zn 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 Pd atoms. All Zr–Pd bond lengths are 2.80 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.80 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.