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NbRu2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbRu2Sn ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.16 Å. Ru is bonded in a linear geometry to one Nb and one Sn atom. The Ru–Sn bond length is 2.60 Å. Sn is bonded in a linear geometry to two equivalent Ru atoms.
NbRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.77 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.77 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.