Ta3N is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent Ta(1) and six equivalent Ta(2) atoms to form TaTa12 cuboctahedra that share corners with six equivalent Ta(1)Ta12 cuboctahedra, corners with twelve equivalent N(1)Ta6 octahedra, edges with six equivalent Ta(1)Ta12 cuboctahedra, faces with six equivalent Ta(1)Ta12 cuboctahedra, and faces with two equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ta site, Ta(2) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) and three equivalent N(1) atoms. N(1) is bonded to six equivalent Ta(2) atoms to form NTa6 octahedra that share corners with twelve equivalent Ta(1)Ta12 cuboctahedra, edges with six equivalent N(1)Ta6 octahedra, and faces with two equivalent Ta(1)Ta12 cuboctahedra.
Ta3N is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent Ta(1) and six equivalent Ta(2) atoms to form TaTa12 cuboctahedra that share corners with six equivalent Ta(1)Ta12 cuboctahedra, corners with twelve equivalent N(1)Ta6 octahedra, edges with six equivalent Ta(1)Ta12 cuboctahedra, faces with six equivalent Ta(1)Ta12 cuboctahedra, and faces with two equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta(1)-Ta(1) bond lengths are 3.03 Å. All Ta(1)-Ta(2) bond lengths are 3.01 Å. In the second Ta site, Ta(2) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) and three equivalent N(1) atoms. All Ta(2)-N(1) bond lengths are 2.19 Å. N(1) is bonded to six equivalent Ta(2) atoms to form NTa6 octahedra that share corners with twelve equivalent Ta(1)Ta12 cuboctahedra, edges with six equivalent N(1)Ta6 octahedra, and faces with two equivalent Ta(1)Ta12 cuboctahedra.