Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), four equivalent Cu(1), and four equivalent S(2) atoms. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), one S(1), and four equivalent S(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one 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 distorted trigonal bipyramidal geometry to one Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms.
Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), four equivalent Cu(1), and four equivalent S(2) atoms. Both Li(1)-Cu(2) bond lengths are 2.95 Å. Both Li(1)-Cu(3) bond lengths are 3.05 Å. There are two shorter (2.92 Å) and two longer (3.05 Å) Li(1)-Cu(1) bond lengths. There are two shorter (2.73 Å) and two longer (2.92 Å) Li(1)-S(2) bond lengths. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), one S(1), and four equivalent S(2) atoms. The Li(2)-Cu(2) bond length is 2.58 Å. Both Li(2)-Cu(1) bond lengths are 2.86 Å. There is one shorter (2.63 Å) and one longer (2.66 Å) Li(2)-Cu(3) bond length. The Li(2)-S(1) bond length is 2.38 Å. There are two shorter (2.78 Å) and two longer (2.97 Å) Li(2)-S(2) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. The Cu(1)-S(1) bond length is 2.25 Å. There is one shorter (2.23 Å) and one longer (2.33 Å) Cu(1)-S(2) bond length. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. The Cu(2)-S(1) bond length is 2.23 Å. Both Cu(2)-S(2) bond lengths are 2.36 Å. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one S(1), and two equivalent S(2) atoms. The Cu(3)-S(1) bond length is 2.21 Å. Both Cu(3)-S(2) bond lengths are 2.32 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal bipyramidal geometry to one Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms.