Li2CuS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom.
Li2CuS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. The Li(1)-S(1) bond length is 2.47 Å. The Li(1)-S(3) bond length is 2.46 Å. There is one shorter (2.45 Å) and one longer (2.46 Å) Li(1)-S(2) bond length. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. The Li(2)-S(1) bond length is 2.49 Å. The Li(2)-S(3) bond length is 2.45 Å. Both Li(2)-S(2) bond lengths are 2.45 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. The Cu(1)-S(1) bond length is 2.30 Å. The Cu(1)-S(3) bond length is 2.32 Å. Both Cu(1)-S(2) bond lengths are 2.32 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. The Cu(2)-S(1) bond length is 2.32 Å. The Cu(2)-S(3) bond length is 2.33 Å. Both Cu(2)-S(2) bond lengths are 2.31 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom.