Li2Cu4S3 crystallizes in the monoclinic C2 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 3-coordinate 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 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 2.72 Å. There are a spread of Li(1)-S(3) bond distances ranging from 2.46-2.75 Å. 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 is one shorter (2.98 Å) and one longer (2.99 Å) Li(2)-S(1) bond length. There are a spread of Li(2)-S(2) bond distances ranging from 2.58-2.71 Å. 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 2.25 Å. Both Cu(1)-S(1) bond lengths are 2.41 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. The Cu(2)-S(2) bond length is 2.30 Å. There is one shorter (2.38 Å) and one longer (2.42 Å) Cu(2)-S(1) bond length. 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 2.33 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.