Li2Cu4S3 crystallizes in the monoclinic C2/m 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(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(2) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Li(2), one Cu(3), one Cu(4), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Li(2), one Cu(2), and two equivalent Cu(3) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to three equivalent Li(1), one Cu(1), and two equivalent Cu(4) atoms.
Li2Cu4S3 crystallizes in the monoclinic C2/m 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(3) atoms. The Li(1)-S(1) bond length is 2.75 Å. There is one shorter (2.46 Å) and two longer (2.73 Å) Li(1)-S(3) bond lengths. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. Both Li(2)-S(1) bond lengths are 2.96 Å. There are two shorter (2.62 Å) and one longer (2.76 Å) Li(2)-S(2) bond length. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. The Cu(1)-S(3) bond length is 2.26 Å. Both Cu(1)-S(1) bond lengths are 2.42 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. The Cu(2)-S(2) bond length is 2.29 Å. Both Cu(2)-S(1) bond lengths are 2.40 Å. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(2) atoms. The Cu(3)-S(1) bond length is 2.29 Å. Both Cu(3)-S(2) bond lengths are 2.32 Å. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. The Cu(4)-S(1) bond length is 2.32 Å. Both Cu(4)-S(3) bond lengths are 2.25 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Li(2), one Cu(3), one Cu(4), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Li(2), one Cu(2), and two equivalent Cu(3) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to three equivalent Li(1), one Cu(1), and two equivalent Cu(4) atoms.