ThTaN3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(2) atoms. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh2Ta2 tetrahedra that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with eight equivalent N(2)Th3Ta2 trigonal bipyramids, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh3Ta2 trigonal bipyramids that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with nine equivalent N(2)Th3Ta2 trigonal bipyramids, edges with three equivalent N(1)Th2Ta2 tetrahedra, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids.
ThTaN3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(2) atoms. Both Th(1)-N(1) bond lengths are 2.39 Å. There are four shorter (2.61 Å) and two longer (2.62 Å) Th(1)-N(2) bond lengths. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Ta(1)-N(1) bond lengths are 2.07 Å. All Ta(1)-N(2) bond lengths are 2.16 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh2Ta2 tetrahedra that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with eight equivalent N(2)Th3Ta2 trigonal bipyramids, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Th(1) and two equivalent Ta(1) atoms to form distorted NTh3Ta2 trigonal bipyramids that share corners with four equivalent N(1)Th2Ta2 tetrahedra, corners with nine equivalent N(2)Th3Ta2 trigonal bipyramids, edges with three equivalent N(1)Th2Ta2 tetrahedra, and edges with six equivalent N(2)Th3Ta2 trigonal bipyramids.