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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.
NbRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.88 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 square pyramids that share corners with six RuSi4 tetrahedra, corners with five equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.59–2.68 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with five equivalent NbSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two equivalent NbSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with two equivalent RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are two shorter (2.47 Å) and two longer (2.51 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with two RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Ru–Si bond distances ranging from 2.45–2.52 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nb2+ and three Ru2+ 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.