CuScS2 crystallizes in the trigonal P3m1 space group. Sc(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Sc(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Sc(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 15-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sc(1) and three equivalent Cu(1) atoms to form SSc3Cu3 octahedra that share corners with six equivalent S(2)Sc3Cu trigonal pyramids, edges with six equivalent S(1)Sc3Cu3 octahedra, and edges with three equivalent S(2)Sc3Cu trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Sc(1) and one Cu(1) atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent S(1)Sc3Cu3 octahedra, corners with six equivalent S(2)Sc3Cu trigonal pyramids, and edges with three equivalent S(1)Sc3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-69°.
CuScS2 crystallizes in the trigonal P3m1 space group. Sc(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Sc(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. All Sc(1)-S(1) bond lengths are 2.66 Å. All Sc(1)-S(2) bond lengths are 2.54 Å. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Sc(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 15-58°. The Cu(1)-S(2) bond length is 2.26 Å. All Cu(1)-S(1) bond lengths are 2.31 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sc(1) and three equivalent Cu(1) atoms to form SSc3Cu3 octahedra that share corners with six equivalent S(2)Sc3Cu trigonal pyramids, edges with six equivalent S(1)Sc3Cu3 octahedra, and edges with three equivalent S(2)Sc3Cu trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Sc(1) and one Cu(1) atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent S(1)Sc3Cu3 octahedra, corners with six equivalent S(2)Sc3Cu trigonal pyramids, and edges with three equivalent S(1)Sc3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-69°.