Nb3Si crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to two equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), three equivalent Nb(2), and four equivalent Nb(1) atoms.
Nb3Si crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. There are a spread of Nb(1)-Si(1) bond distances ranging from 2.59-2.72 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. There are a spread of Nb(2)-Si(1) bond distances ranging from 2.59-2.86 Å. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to two equivalent Si(1) atoms. There is one shorter (2.62 Å) and one longer (2.66 Å) Nb(3)-Si(1) bond length. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), three equivalent Nb(2), and four equivalent Nb(1) atoms.