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MgZrZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgZrZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.85 Å. Zr is bonded in a linear geometry to two equivalent Zn atoms. Both Zr–Zn bond lengths are 2.82 Å. Zn is bonded in a linear geometry to one Mg and one Zr atom.
MgZrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 2.86 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zr–Zn bond lengths are 2.86 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms.