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MgScIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgScIr2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.52 Å. Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.21 Å. Ir is bonded in a linear geometry to one Mg and one Sc atom.
MgScIr2 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 Ir atoms. All Mg–Ir bond lengths are 2.75 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sc–Ir bond lengths are 2.75 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sc atoms.