ThTaN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Ta(1) atoms.
ThTaN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(2) atoms. There is one shorter (2.39 Å) and one longer (2.55 Å) Th(1)-N(1) bond length. There are a spread of Th(1)-N(2) bond distances ranging from 2.42-2.82 Å. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. Both Ta(1)-N(1) bond lengths are 2.08 Å. There are two shorter (2.08 Å) and two longer (2.10 Å) Ta(1)-N(2) bond lengths. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Th(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Ta(1) atoms.