Nb3Si crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted L-shaped geometry to two equivalent Nb(2) and two equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. Si(1) is bonded in a distorted square co-planar geometry to four equivalent Nb(1) atoms.
Nb3Si crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted L-shaped geometry to two equivalent Nb(2) and two equivalent Si(1) atoms. Both Nb(1)-Nb(2) bond lengths are 2.90 Å. Both Nb(1)-Si(1) bond lengths are 2.60 Å. In the second Nb site, Nb(2) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms. All Nb(2)-Nb(2) bond lengths are 2.91 Å. Si(1) is bonded in a distorted square co-planar geometry to four equivalent Nb(1) atoms.