TaN crystallizes in the hexagonal P6/mmm space group. Ta(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Ta(1) atoms to form a mixture of distorted face, corner, and edge-sharing NTa6 pentagonal pyramids. In the second N site, N(2) is bonded in a hexagonal planar geometry to six equivalent Ta(1) atoms.
TaN crystallizes in the hexagonal P6/mmm space group. Ta(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Both Ta(1)-N(2) bond lengths are 2.68 Å. All Ta(1)-N(1) bond lengths are 2.20 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Ta(1) atoms to form a mixture of distorted face, corner, and edge-sharing NTa6 pentagonal pyramids. In the second N site, N(2) is bonded in a hexagonal planar geometry to six equivalent Ta(1) atoms.