Th2PNO crystallizes in the trigonal P3m1 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 7-coordinate geometry to three equivalent P(1), one N(1), and three equivalent O(1) atoms. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to three equivalent P(1), three equivalent N(1), and one O(1) atom. P(1) is bonded to three equivalent Th(1) and three equivalent Th(2) atoms to form PTh6 octahedra that share corners with six equivalent N(1)Th4 tetrahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with six equivalent P(1)Th6 octahedra, edges with three equivalent N(1)Th4 tetrahedra, and edges with three equivalent O(1)Th4 tetrahedra. N(1) is bonded to one Th(1) and three equivalent Th(2) atoms to form NTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent O(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. O(1) is bonded to one Th(2) and three equivalent Th(1) atoms to form OTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°.
Th2PNO crystallizes in the trigonal P3m1 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 7-coordinate geometry to three equivalent P(1), one N(1), and three equivalent O(1) atoms. All Th(1)-P(1) bond lengths are 2.97 Å. The Th(1)-N(1) bond length is 2.37 Å. All Th(1)-O(1) bond lengths are 2.41 Å. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to three equivalent P(1), three equivalent N(1), and one O(1) atom. All Th(2)-P(1) bond lengths are 3.04 Å. All Th(2)-N(1) bond lengths are 2.43 Å. The Th(2)-O(1) bond length is 2.44 Å. P(1) is bonded to three equivalent Th(1) and three equivalent Th(2) atoms to form PTh6 octahedra that share corners with six equivalent N(1)Th4 tetrahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with six equivalent P(1)Th6 octahedra, edges with three equivalent N(1)Th4 tetrahedra, and edges with three equivalent O(1)Th4 tetrahedra. N(1) is bonded to one Th(1) and three equivalent Th(2) atoms to form NTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent N(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent O(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. O(1) is bonded to one Th(2) and three equivalent Th(1) atoms to form OTh4 tetrahedra that share corners with six equivalent P(1)Th6 octahedra, corners with six equivalent O(1)Th4 tetrahedra, edges with three equivalent P(1)Th6 octahedra, and edges with three equivalent N(1)Th4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°.