Ce3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to eight equivalent N(1) atoms. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. Ta(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing TaN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ce(1), two equivalent Ce(2), and two equivalent Ta(1) atoms to form distorted NCe4Ta2 octahedra that share corners with six equivalent N(2)Ce5Ta octahedra, corners with eight equivalent N(1)Ce4Ta2 octahedra, edges with three equivalent N(1)Ce4Ta2 octahedra, faces with two equivalent N(2)Ce5Ta octahedra, and faces with four equivalent N(1)Ce4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second N site, N(2) is bonded to five equivalent Ce(2) and one Ta(1) atom to form distorted NCe5Ta octahedra that share corners with four equivalent N(2)Ce5Ta octahedra, corners with twelve equivalent N(1)Ce4Ta2 octahedra, edges with eight equivalent N(2)Ce5Ta octahedra, and faces with four equivalent N(1)Ce4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°.
Ce3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to eight equivalent N(1) atoms. All Ce(1)-N(1) bond lengths are 2.59 Å. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. All Ce(2)-N(1) bond lengths are 2.83 Å. There is one shorter (2.35 Å) and four longer (2.87 Å) Ce(2)-N(2) bond lengths. Ta(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing TaN5 square pyramids. The Ta(1)-N(2) bond length is 1.96 Å. All Ta(1)-N(1) bond lengths are 2.04 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ce(1), two equivalent Ce(2), and two equivalent Ta(1) atoms to form distorted NCe4Ta2 octahedra that share corners with six equivalent N(2)Ce5Ta octahedra, corners with eight equivalent N(1)Ce4Ta2 octahedra, edges with three equivalent N(1)Ce4Ta2 octahedra, faces with two equivalent N(2)Ce5Ta octahedra, and faces with four equivalent N(1)Ce4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second N site, N(2) is bonded to five equivalent Ce(2) and one Ta(1) atom to form distorted NCe5Ta octahedra that share corners with four equivalent N(2)Ce5Ta octahedra, corners with twelve equivalent N(1)Ce4Ta2 octahedra, edges with eight equivalent N(2)Ce5Ta octahedra, and faces with four equivalent N(1)Ce4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°.