CuCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted edge-sharing CrS6 octahedra. Cu(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cu(1) atoms. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted corner-sharing SCr3Cu trigonal pyramids.
CuCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted edge-sharing CrS6 octahedra. All Cr(1)-S(1) bond lengths are 2.49 Å. All Cr(1)-S(2) bond lengths are 2.38 Å. Cu(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. The Cu(1)-S(2) bond length is 2.19 Å. All Cu(1)-S(1) bond lengths are 2.37 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cu(1) atoms. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted corner-sharing SCr3Cu trigonal pyramids.