Nb3Si crystallizes in the tetragonal I-4 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Si(1) atoms. In the second Nb site, Nb(3) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. In the third Nb site, Nb(2) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), three equivalent Nb(3), and four equivalent Nb(2) atoms.
Nb3Si crystallizes in the tetragonal I-4 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Si(1) atoms. There is one shorter (2.61 Å) and one longer (2.73 Å) Nb(1)-Si(1) bond length. In the second Nb site, Nb(3) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. There are a spread of Nb(3)-Si(1) bond distances ranging from 2.61-2.87 Å. In the third Nb site, Nb(2) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. There are a spread of Nb(2)-Si(1) bond distances ranging from 2.61-2.70 Å. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), three equivalent Nb(3), and four equivalent Nb(2) atoms.