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TaNbRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbRe2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.30 Å. Nb is bonded in a linear geometry to two equivalent Re atoms. Both Nb–Re bond lengths are 2.29 Å. Re is bonded in a linear geometry to one Ta and one Nb atom.
TaNbRe2 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 eight equivalent Re atoms. All Ta–Re bond lengths are 2.78 Å. Nb is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Nb–Re bond lengths are 2.78 Å. Re is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Nb atoms.