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MgPd2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPd2Au ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.49 Å. Pd is bonded in a linear geometry to one Mg and one Au atom. The Pd–Au bond length is 2.58 Å. Au is bonded in a linear geometry to two equivalent Pd atoms.
MgPd2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Au atoms. All Mg–Pd bond lengths are 2.78 Å. All Mg–Au bond lengths are 3.21 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Au atoms. All Pd–Au bond lengths are 2.78 Å. Au is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Pd atoms.