BaCu6Te6S crystallizes in the monoclinic P2 space group. Ba(1) is bonded in a 18-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Te(1), two equivalent Te(2), four equivalent Te(3), and four equivalent Te(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), one Te(1), one Te(3), one Te(4), and one S(1) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one S(1) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one S(1) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), two equivalent Cu(1), and one Te(2) atom. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Cu(2), two equivalent Cu(3), and one Te(1) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(3) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(4) atom. S(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms.
BaCu6Te6S crystallizes in the monoclinic P2 space group. Ba(1) is bonded in a 18-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Te(1), two equivalent Te(2), four equivalent Te(3), and four equivalent Te(4) atoms. Both Ba(1)-Cu(1) bond lengths are 3.72 Å. Both Ba(1)-Cu(2) bond lengths are 3.74 Å. Both Ba(1)-Cu(3) bond lengths are 3.68 Å. Both Ba(1)-Te(1) bond lengths are 3.75 Å. Both Ba(1)-Te(2) bond lengths are 3.74 Å. There are two shorter (3.77 Å) and two longer (3.81 Å) Ba(1)-Te(3) bond lengths. There are two shorter (3.75 Å) and two longer (3.77 Å) Ba(1)-Te(4) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), one Te(1), one Te(3), one Te(4), and one S(1) atom. The Cu(1)-Te(1) bond length is 2.59 Å. The Cu(1)-Te(3) bond length is 2.61 Å. The Cu(1)-Te(4) bond length is 2.68 Å. The Cu(1)-S(1) bond length is 2.32 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one S(1) atom. The Cu(2)-Te(2) bond length is 2.68 Å. The Cu(2)-Te(3) bond length is 2.67 Å. The Cu(2)-Te(4) bond length is 2.59 Å. The Cu(2)-S(1) bond length is 2.30 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one S(1) atom. The Cu(3)-Te(2) bond length is 2.65 Å. The Cu(3)-Te(3) bond length is 2.63 Å. The Cu(3)-Te(4) bond length is 2.60 Å. The Cu(3)-S(1) bond length is 2.42 Å. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), two equivalent Cu(1), and one Te(2) atom. The Te(1)-Te(2) bond length is 2.83 Å. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Cu(2), two equivalent Cu(3), and one Te(1) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(3) atom. The Te(3)-Te(3) bond length is 2.84 Å. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(4) atom. The Te(4)-Te(4) bond length is 2.85 Å. S(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms.