Li3CuS3 crystallizes in the tetragonal P4_2/mnm 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) and three equivalent S(2) atoms. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two 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), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded to one Li(2), three equivalent Li(1), and one Cu(1) atom to form a mixture of corner and edge-sharing SLi4Cu trigonal bipyramids.
Li3CuS3 crystallizes in the tetragonal P4_2/mnm 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) and three equivalent S(2) atoms. The Li(1)-S(1) bond length is 2.85 Å. There are two shorter (2.39 Å) and one longer (2.41 Å) Li(1)-S(2) bond length. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. Both Li(2)-S(1) bond lengths are 2.47 Å. Both Li(2)-S(2) bond lengths are 2.46 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. Both Cu(1)-S(1) bond lengths are 2.25 Å. Both Cu(1)-S(2) bond lengths are 2.24 Å. There are two 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), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded to one Li(2), three equivalent Li(1), and one Cu(1) atom to form a mixture of corner and edge-sharing SLi4Cu trigonal bipyramids.