ThCe2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Th(1) is bonded to six equivalent S(1) atoms to form ThS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with six equivalent Th(1)S6 octahedra, and edges with six equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CeS6 octahedra that share corners with three equivalent Th(1)S6 octahedra, corners with three equivalent Ce(1)S6 octahedra, edges with three equivalent Th(1)S6 octahedra, and edges with nine equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Th(1) and three equivalent Ce(1) atoms to form SCe3Th3 octahedra that share corners with three equivalent S(1)Ce3Th3 octahedra, corners with three equivalent S(2)Ce6 octahedra, edges with three equivalent S(2)Ce6 octahedra, and edges with nine equivalent S(1)Ce3Th3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to six equivalent Ce(1) atoms to form SCe6 octahedra that share corners with six equivalent S(1)Ce3Th3 octahedra, edges with six equivalent S(1)Ce3Th3 octahedra, and edges with six equivalent S(2)Ce6 octahedra. The corner-sharing octahedral tilt angles are 1°.
ThCe2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Th(1) is bonded to six equivalent S(1) atoms to form ThS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with six equivalent Th(1)S6 octahedra, and edges with six equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. All Th(1)-S(1) bond lengths are 2.88 Å. Ce(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CeS6 octahedra that share corners with three equivalent Th(1)S6 octahedra, corners with three equivalent Ce(1)S6 octahedra, edges with three equivalent Th(1)S6 octahedra, and edges with nine equivalent Ce(1)S6 octahedra. The corner-sharing octahedra are not tilted. All Ce(1)-S(1) bond lengths are 2.87 Å. All Ce(1)-S(2) bond lengths are 2.90 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Th(1) and three equivalent Ce(1) atoms to form SCe3Th3 octahedra that share corners with three equivalent S(1)Ce3Th3 octahedra, corners with three equivalent S(2)Ce6 octahedra, edges with three equivalent S(2)Ce6 octahedra, and edges with nine equivalent S(1)Ce3Th3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to six equivalent Ce(1) atoms to form SCe6 octahedra that share corners with six equivalent S(1)Ce3Th3 octahedra, edges with six equivalent S(1)Ce3Th3 octahedra, and edges with six equivalent S(2)Ce6 octahedra. The corner-sharing octahedral tilt angles are 1°.