LuCuS2 crystallizes in the trigonal P3m1 space group. Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LuS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Lu(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Lu(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 17-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Lu(1) and one Cu(1) atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent S(2)Lu3Cu3 octahedra, corners with six equivalent S(1)Lu3Cu trigonal pyramids, and edges with three equivalent S(2)Lu3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-71°. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form SLu3Cu3 octahedra that share corners with six equivalent S(1)Lu3Cu trigonal pyramids, edges with six equivalent S(2)Lu3Cu3 octahedra, and edges with three equivalent S(1)Lu3Cu trigonal pyramids.
LuCuS2 crystallizes in the trigonal P3m1 space group. Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LuS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Lu(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. All Lu(1)-S(1) bond lengths are 2.61 Å. All Lu(1)-S(2) bond lengths are 2.74 Å. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Lu(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 17-58°. The Cu(1)-S(1) bond length is 2.28 Å. All Cu(1)-S(2) bond lengths are 2.34 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Lu(1) and one Cu(1) atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent S(2)Lu3Cu3 octahedra, corners with six equivalent S(1)Lu3Cu trigonal pyramids, and edges with three equivalent S(2)Lu3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-71°. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form SLu3Cu3 octahedra that share corners with six equivalent S(1)Lu3Cu trigonal pyramids, edges with six equivalent S(2)Lu3Cu3 octahedra, and edges with three equivalent S(1)Lu3Cu trigonal pyramids.