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MnPd2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPd2Au ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.31 Å. Pd is bonded in a linear geometry to one Mn and one Au atom. The Pd–Au bond length is 2.60 Å. Au is bonded in a linear geometry to two equivalent Pd atoms.
MnPd2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Au atoms. All Mn–Pd bond lengths are 2.76 Å. All Mn–Au bond lengths are 3.18 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Au atoms. All Pd–Au bond lengths are 2.76 Å. Au is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Pd atoms.