Nb3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), six equivalent Nb(2), and one Si(1) atom.
Nb3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. All Nb(1)-Si(1) bond lengths are 2.66 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. There are two shorter (2.61 Å) and four longer (2.69 Å) Nb(2)-Si(1) bond lengths. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), six equivalent Nb(2), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.43 Å.