Ta3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the second Ta site, Ta(2) is bonded to one N(3), two equivalent N(1), and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-57°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second N site, N(2) is bonded to one Ta(1) and three equivalent Ta(2) atoms to form a mixture of distorted corner and edge-sharing NTa4 trigonal pyramids. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms.
Ta3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. Both Ta(1)-N(1) bond lengths are 2.05 Å. Both Ta(1)-N(2) bond lengths are 2.14 Å. Both Ta(1)-N(3) bond lengths are 2.06 Å. In the second Ta site, Ta(2) is bonded to one N(3), two equivalent N(1), and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-57°. The Ta(2)-N(3) bond length is 2.23 Å. There is one shorter (1.95 Å) and one longer (2.05 Å) Ta(2)-N(1) bond length. There are two shorter (2.04 Å) and one longer (2.27 Å) Ta(2)-N(2) bond length. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second N site, N(2) is bonded to one Ta(1) and three equivalent Ta(2) atoms to form a mixture of distorted corner and edge-sharing NTa4 trigonal pyramids. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms.