Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. C(1) is bonded to six Ta(1,1,1) atoms to form CTa6 octahedra that share corners with two equivalent N(1)Ta6 octahedra, corners with four equivalent C(1)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, and edges with eight equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. N(1) is bonded to six Ta(1,1,1) atoms to form NTa6 octahedra that share corners with two equivalent C(1)Ta6 octahedra, corners with four equivalent N(1)Ta6 octahedra, edges with four equivalent N(1)Ta6 octahedra, and edges with eight equivalent C(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There is one shorter (2.16 Å) and two longer (2.23 Å) Ta(1)-C(1) bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta(1)-N(1) bond length. In the second Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There is one shorter (2.16 Å) and two longer (2.23 Å) Ta(1)-C(1) bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta(1)-N(1) bond length. In the third Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There is one shorter (2.16 Å) and two longer (2.23 Å) Ta(1)-C(1) bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta(1)-N(1) bond length. In the fourth Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There is one shorter (2.16 Å) and two longer (2.23 Å) Ta(1)-C(1) bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta(1)-N(1) bond length. C(1) is bonded to six Ta(1,1,1) atoms to form CTa6 octahedra that share corners with two equivalent N(1)Ta6 octahedra, corners with four equivalent C(1)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, and edges with eight equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. N(1) is bonded to six Ta(1,1,1) atoms to form NTa6 octahedra that share corners with two equivalent C(1)Ta6 octahedra, corners with four equivalent N(1)Ta6 octahedra, edges with four equivalent N(1)Ta6 octahedra, and edges with eight equivalent C(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.