Ta4N5 crystallizes in the tetragonal I4/m space group. Ta(1) is bonded to one N(1) and five equivalent N(2) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Ta(1) atoms. In the second N site, N(2) is bonded to five equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NTa5 square pyramids.
Ta4N5 crystallizes in the tetragonal I4/m space group. Ta(1) is bonded to one N(1) and five equivalent N(2) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Ta(1)-N(1) bond length is 2.07 Å. There are a spread of Ta(1)-N(2) bond distances ranging from 2.15-2.21 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Ta(1) atoms. In the second N site, N(2) is bonded to five equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NTa5 square pyramids.