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Ta2VIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VIr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Ir atom. The Ta–V bond length is 2.17 Å. The Ta–Ir bond length is 2.30 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Ir is bonded in a linear geometry to two equivalent Ta atoms.
Ta2VIr 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 V and four equivalent Ir atoms. All Ta–V bond lengths are 2.75 Å. All Ta–Ir bond lengths are 2.75 Å. V is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Ir atoms. All V–Ir bond lengths are 3.17 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent V atoms.