Zr3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Zr site, Zr(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), six equivalent Zr(1), and one Si(1) atom.
Zr3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr(1)-Si(1) bond lengths. In the second Zr site, Zr(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. All Zr(2)-Si(1) bond lengths are 2.82 Å. Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), six equivalent Zr(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.45 Å.