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MnAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnAu2Zn ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Au atoms. Both Mn–Au bond lengths are 2.49 Å. Au is bonded in a linear geometry to one Mn and one Zn atom. The Au–Zn bond length is 2.62 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
MnAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mn–Au bond lengths are 2.77 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Zn atoms. All Au–Zn bond lengths are 2.77 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.