ThNi2B2C crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Th4B2 octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. C(1) is bonded to four equivalent Th(1) and two equivalent B(1) atoms to form distorted CTh4B2 octahedra that share corners with four equivalent C(1)Th4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Th4B2 octahedra. The corner-sharing octahedra are not tilted.
ThNi2B2C crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. All Th(1)-C(1) bond lengths are 2.61 Å. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Th4B2 octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Ni(1)-B(1) bond lengths are 2.11 Å. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. The B(1)-C(1) bond length is 1.51 Å. C(1) is bonded to four equivalent Th(1) and two equivalent B(1) atoms to form distorted CTh4B2 octahedra that share corners with four equivalent C(1)Th4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Th4B2 octahedra. The corner-sharing octahedra are not tilted.