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Nb2CrRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2CrRu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Cr and one Ru atom. The Nb–Cr bond length is 2.34 Å. The Nb–Ru bond length is 2.23 Å. Cr is bonded in a linear geometry to two equivalent Nb atoms. Ru is bonded in a linear geometry to two equivalent Nb atoms.
Nb2CrRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ru atoms. All Nb–Cr bond lengths are 2.72 Å. All Nb–Ru bond lengths are 2.72 Å. Cr is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Ru atoms. All Cr–Ru bond lengths are 3.15 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Nb and six equivalent Cr atoms.