NaBa2Cu3S5 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(4), and four equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(3), and four equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 8-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and four equivalent Cu(2) atoms. In the second S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ba(1), two equivalent Ba(2), and one S(1) atom. In the third S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), one Ba(1), one Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fourth S site, S(3) is bonded in a 8-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms.
NaBa2Cu3S5 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms. The Na(1)-S(3) bond length is 2.94 Å. The Na(1)-S(4) bond length is 2.89 Å. Both Na(1)-S(1) bond lengths are 2.97 Å. Both Na(1)-S(2) bond lengths are 3.03 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(4), and four equivalent S(1) atoms. The Ba(1)-S(2) bond length is 3.12 Å. The Ba(1)-S(3) bond length is 3.41 Å. Both Ba(1)-S(4) bond lengths are 3.22 Å. There are two shorter (3.29 Å) and two longer (3.30 Å) Ba(1)-S(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(3), and four equivalent S(1) atoms. The Ba(2)-S(2) bond length is 3.14 Å. The Ba(2)-S(4) bond length is 3.40 Å. Both Ba(2)-S(3) bond lengths are 3.16 Å. There are two shorter (3.21 Å) and two longer (3.29 Å) Ba(2)-S(1) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. Both Cu(1)-S(2) bond lengths are 2.40 Å. Both Cu(1)-S(3) bond lengths are 2.46 Å. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. The Cu(2)-S(2) bond length is 2.40 Å. The Cu(2)-S(3) bond length is 2.44 Å. There is one shorter (2.43 Å) and one longer (2.47 Å) Cu(2)-S(4) bond length. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 8-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and four equivalent Cu(2) atoms. In the second S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ba(1), two equivalent Ba(2), and one S(1) atom. The S(1)-S(1) bond length is 2.12 Å. In the third S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), one Ba(1), one Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fourth S site, S(3) is bonded in a 8-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms.