Th3N4 crystallizes in the trigonal R-3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent N(2) atoms to form edge-sharing ThN6 octahedra. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to three equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent Th(1) and three equivalent Th(2) atoms to form NTh6 octahedra that share corners with three equivalent N(2)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with nine equivalent N(2)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedra are not tilted. In the second N site, N(1) is bonded to four equivalent Th(2) atoms to form NTh4 tetrahedra that share corners with six equivalent N(2)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with three equivalent N(2)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-50°.
Th3N4 crystallizes in the trigonal R-3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent N(2) atoms to form edge-sharing ThN6 octahedra. All Th(1)-N(2) bond lengths are 2.54 Å. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to three equivalent N(2) and four equivalent N(1) atoms. All Th(2)-N(2) bond lengths are 2.91 Å. There are three shorter (2.31 Å) and one longer (2.46 Å) Th(2)-N(1) bond length. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent Th(1) and three equivalent Th(2) atoms to form NTh6 octahedra that share corners with three equivalent N(2)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with nine equivalent N(2)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedra are not tilted. In the second N site, N(1) is bonded to four equivalent Th(2) atoms to form NTh4 tetrahedra that share corners with six equivalent N(2)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with three equivalent N(2)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-50°.