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Ta2MoIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoIr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Ir atom. The Ta–Mo bond length is 2.23 Å. The Ta–Ir bond length is 2.31 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Ir is bonded in a linear geometry to two equivalent Ta atoms.
Ta2MoIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Ir atoms. All Ta–Mo bond lengths are 2.78 Å. All Ta–Ir bond lengths are 2.78 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.