TaN crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. In the second Ta site, Ta(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing TaN6 pentagonal pyramids. N(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form a mixture of edge, face, and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
TaN crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a hexagonal planar geometry to six equivalent N(1) atoms. All Ta(1)-N(1) bond lengths are 2.63 Å. In the second Ta site, Ta(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing TaN6 pentagonal pyramids. All Ta(2)-N(1) bond lengths are 2.11 Å. N(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form a mixture of edge, face, and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.