Nb3B2 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 B(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted hexagonal planar geometry to six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), six equivalent Nb(2), and one B(1) atom.
Nb3B2 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 B(1) atoms. All Nb(1)-B(1) bond lengths are 2.55 Å. In the second Nb site, Nb(2) is bonded in a distorted hexagonal planar geometry to six equivalent B(1) atoms. There are four shorter (2.46 Å) and two longer (2.53 Å) Nb(2)-B(1) bond lengths. B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), six equivalent Nb(2), and one B(1) atom. The B(1)-B(1) bond length is 1.85 Å.