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Ta2NbRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2NbRe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Nb and one Re atom. The Ta–Nb bond length is 2.37 Å. The Ta–Re bond length is 2.32 Å. Nb is bonded in a linear geometry to two equivalent Ta atoms. Re is bonded in a linear geometry to two equivalent Ta atoms.
Ta2NbRe 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 Nb and four equivalent Re atoms. All Ta–Nb bond lengths are 2.82 Å. All Ta–Re bond lengths are 2.82 Å. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Re atoms. All Nb–Re bond lengths are 3.25 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.