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MgSc2Ir crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgSc2Ir ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Sc atoms. Both Mg–Sc bond lengths are 3.17 Å. Sc is bonded in a distorted linear geometry to one Mg and one Ir atom. The Sc–Ir bond length is 2.29 Å. Ir is bonded in a linear geometry to two equivalent Sc atoms.
MgSc2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight equivalent Sc and six equivalent Ir atoms. All Mg–Sc bond lengths are 2.90 Å. All Mg–Ir bond lengths are 3.35 Å. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ir atoms. All Sc–Ir bond lengths are 2.90 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Sc atoms.