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ScIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ir atoms to form a mixture of face and corner-sharing ScIr12 cuboctahedra. All Sc–Ir bond lengths are 2.79 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Sc atoms.
ScIr3C is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one methane molecule and one ScIr3 framework. In the ScIr3 framework, Sc is bonded to six Ir atoms to form corner-sharing ScIr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.34 Å) and two longer (2.35 Å) Sc–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to two equivalent Sc atoms. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Sc atoms.