YbSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Yb(1)S6 octahedra, corners with three equivalent Sm(2)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Sm site, Sm(2) is bonded to six equivalent S(2) atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Yb(1) and three equivalent Sm(1) atoms to form SYb3Sm3 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Yb3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(2) is bonded to three equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm6 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(1)Yb3Sm3 octahedra, and edges with nine equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
YbSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb(1)-S(1) bond lengths are 2.79 Å. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Yb(1)S6 octahedra, corners with three equivalent Sm(2)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. All Sm(1)-S(1) bond lengths are 2.87 Å. All Sm(1)-S(2) bond lengths are 2.80 Å. In the second Sm site, Sm(2) is bonded to six equivalent S(2) atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm(2)-S(2) bond lengths are 2.82 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Yb(1) and three equivalent Sm(1) atoms to form SYb3Sm3 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Yb3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(2) is bonded to three equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm6 octahedra that share corners with three equivalent S(2)Sm6 octahedra, corners with three equivalent S(1)Yb3Sm3 octahedra, edges with three equivalent S(1)Yb3Sm3 octahedra, and edges with nine equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.