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NbRu2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbRu2Si 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 2.19 Å. Ru is bonded in a linear geometry to one Nb and one Si atom. The Ru–Si bond length is 2.29 Å. Si is bonded in a linear geometry to two equivalent Ru atoms.
NbRu2Si 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 2.66 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Si atoms. All Ru–Si bond lengths are 2.66 Å. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.