Ta3B2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a square co-planar geometry to four equivalent B(1) atoms. In the second Ta site, Ta(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 Ta(1), six equivalent Ta(2), and one B(1) atom.
Ta3B2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a square co-planar geometry to four equivalent B(1) atoms. All Ta(1)-B(1) bond lengths are 2.52 Å. In the second Ta site, Ta(2) is bonded in a distorted hexagonal planar geometry to six equivalent B(1) atoms. There are four shorter (2.45 Å) and two longer (2.50 Å) Ta(2)-B(1) bond lengths. B(1) is bonded in a 9-coordinate geometry to two equivalent Ta(1), six equivalent Ta(2), and one B(1) atom. The B(1)-B(1) bond length is 1.89 Å.