Ba4Cu11(Te4S)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(3), one Te(5), one Te(7), two equivalent Te(1), two equivalent Te(3), and two equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Cu(2), one Cu(4), one Te(6), one Te(8), two equivalent Te(2), two equivalent Te(4), and two equivalent S(1) atoms. In the third Ba site, Ba(3) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(3), one Te(5), one Te(7), two equivalent Te(1), two equivalent Te(3), and two equivalent S(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 2-coordinate geometry to one Cu(2), one Cu(4), one Te(6), one Te(8), two equivalent Te(2), two equivalent Te(4), and two equivalent S(2) atoms. There are eleven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(3), two equivalent Cu(10), two equivalent Cu(5), one Te(7), one Te(8), and two equivalent Te(1) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(4), two equivalent Cu(11), two equivalent Cu(6), one Te(7), one Te(8), and two equivalent Te(2) atoms. In the third Cu site, Cu(3) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(3), two equivalent Cu(7), one Te(5), one Te(6), and two equivalent Te(3) atoms. In the fourth Cu site, Cu(4) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(4), two equivalent Cu(8), two equivalent Cu(9), one Te(5), one Te(6), and two equivalent Te(4) atoms. In the fifth Cu site, Cu(5) is bonded in a distorted single-bond geometry to one Cu(10), one Cu(11), two equivalent Cu(1), one Te(1), two equivalent Te(8), and one S(1) atom. In the sixth Cu site, Cu(6) is bonded in a distorted single-bond geometry to one Cu(10), one Cu(11), two equivalent Cu(2), one Te(2), two equivalent Te(7), and one S(1) atom. In the seventh Cu site, Cu(7) is bonded in a 1-coordinate geometry to one Cu(9), two equivalent Cu(3), one Te(3), two equivalent Te(6), and one S(2) atom. In the eighth Cu site, Cu(8) is bonded in a 1-coordinate geometry to one Cu(9), two equivalent Cu(4), one Te(4), two equivalent Te(5), and one S(2) atom. In the ninth Cu site, Cu(9) is bonded in a 7-coordinate geometry to one Cu(7), one Cu(8), two equivalent Cu(4), one Te(4), and two equivalent Te(6) atoms. In the tenth Cu site, Cu(10) is bonded in a 8-coordinate geometry to one Cu(11), one Cu(5), one Cu(6), two equivalent Cu(1), one Te(1), and two equivalent Te(7) atoms. In the eleventh Cu site, Cu(11) is bonded in a 8-coordinate geometry to one Cu(10), one Cu(5), one Cu(6), two equivalent Cu(2), one Te(2), and two equivalent Te(8) atoms. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Cu(10), one Cu(5), and two equivalent Cu(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to two equivalent Ba(2), two equivalent Ba(4), one Cu(11), one Cu(6), and two equivalent Cu(2) atoms. In the third Te site, Te(3) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Cu(7), and two equivalent Cu(3) atoms. In the fourth Te site, Te(4) is bonded in a 8-coordinate geometry to two equivalent Ba(2), two equivalent Ba(4), one Cu(8), one Cu(9), and two equivalent Cu(4) atoms. In the fifth Te site, Te(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Cu(3), one Cu(4), and two equivalent Cu(8) atoms. In the sixth Te site, Te(6) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(4), one Cu(3), one Cu(4), two equivalent Cu(7), and two equivalent Cu(9) atoms. In the seventh Te site, Te(7) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(3), one Cu(1), one Cu(2), two equivalent Cu(10), and two equivalent Cu(6) atoms. In the eighth Te site, Te(8) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(4), one Cu(1), one Cu(2), two equivalent Cu(11), and two equivalent Cu(5) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(5), and one Cu(6) atom to form edge-sharing SBa4Cu2 octahedra. In the second S site, S(2) is bonded to two equivalent Ba(3), two equivalent Ba(4), one Cu(7), and one Cu(8) atom to form edge-sharing SBa4Cu2 octahedra.
Ba4Cu11(Te4S)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(3), one Te(5), one Te(7), two equivalent Te(1), two equivalent Te(3), and two equivalent S(1) atoms. The Ba(1)-Cu(1) bond length is 3.63 Å. The Ba(1)-Cu(3) bond length is 3.68 Å. The Ba(1)-Te(5) bond length is 3.79 Å. The Ba(1)-Te(7) bond length is 3.49 Å. Both Ba(1)-Te(1) bond lengths are 3.55 Å. Both Ba(1)-Te(3) bond lengths are 3.61 Å. Both Ba(1)-S(1) bond lengths are 3.20 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Cu(2), one Cu(4), one Te(6), one Te(8), two equivalent Te(2), two equivalent Te(4), and two equivalent S(1) atoms. The Ba(2)-Cu(2) bond length is 3.59 Å. The Ba(2)-Cu(4) bond length is 3.78 Å. The Ba(2)-Te(6) bond length is 3.82 Å. The Ba(2)-Te(8) bond length is 3.49 Å. Both Ba(2)-Te(2) bond lengths are 3.55 Å. Both Ba(2)-Te(4) bond lengths are 3.64 Å. Both Ba(2)-S(1) bond lengths are 3.17 Å. In the third Ba site, Ba(3) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(3), one Te(5), one Te(7), two equivalent Te(1), two equivalent Te(3), and two equivalent S(2) atoms. The Ba(3)-Cu(1) bond length is 3.82 Å. The Ba(3)-Cu(3) bond length is 3.66 Å. The Ba(3)-Te(5) bond length is 3.58 Å. The Ba(3)-Te(7) bond length is 3.85 Å. Both Ba(3)-Te(1) bond lengths are 3.65 Å. Both Ba(3)-Te(3) bond lengths are 3.59 Å. Both Ba(3)-S(2) bond lengths are 3.16 Å. In the fourth Ba site, Ba(4) is bonded in a 2-coordinate geometry to one Cu(2), one Cu(4), one Te(6), one Te(8), two equivalent Te(2), two equivalent Te(4), and two equivalent S(2) atoms. The Ba(4)-Cu(2) bond length is 3.83 Å. The Ba(4)-Cu(4) bond length is 3.58 Å. The Ba(4)-Te(6) bond length is 3.50 Å. The Ba(4)-Te(8) bond length is 3.84 Å. Both Ba(4)-Te(2) bond lengths are 3.65 Å. Both Ba(4)-Te(4) bond lengths are 3.56 Å. Both Ba(4)-S(2) bond lengths are 3.11 Å. There are eleven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(3), two equivalent Cu(10), two equivalent Cu(5), one Te(7), one Te(8), and two equivalent Te(1) atoms. Both Cu(1)-Cu(10) bond lengths are 2.58 Å. Both Cu(1)-Cu(5) bond lengths are 2.76 Å. The Cu(1)-Te(7) bond length is 2.86 Å. The Cu(1)-Te(8) bond length is 2.71 Å. Both Cu(1)-Te(1) bond lengths are 2.76 Å. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(4), two equivalent Cu(11), two equivalent Cu(6), one Te(7), one Te(8), and two equivalent Te(2) atoms. Both Cu(2)-Cu(11) bond lengths are 2.59 Å. Both Cu(2)-Cu(6) bond lengths are 2.75 Å. The Cu(2)-Te(7) bond length is 2.69 Å. The Cu(2)-Te(8) bond length is 2.87 Å. Both Cu(2)-Te(2) bond lengths are 2.76 Å. In the third Cu site, Cu(3) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(3), two equivalent Cu(7), one Te(5), one Te(6), and two equivalent Te(3) atoms. Both Cu(3)-Cu(7) bond lengths are 2.82 Å. The Cu(3)-Te(5) bond length is 2.69 Å. The Cu(3)-Te(6) bond length is 2.72 Å. Both Cu(3)-Te(3) bond lengths are 2.69 Å. In the fourth Cu site, Cu(4) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(4), two equivalent Cu(8), two equivalent Cu(9), one Te(5), one Te(6), and two equivalent Te(4) atoms. Both Cu(4)-Cu(8) bond lengths are 2.80 Å. Both Cu(4)-Cu(9) bond lengths are 2.58 Å. The Cu(4)-Te(5) bond length is 2.63 Å. The Cu(4)-Te(6) bond length is 2.85 Å. Both Cu(4)-Te(4) bond lengths are 2.73 Å. In the fifth Cu site, Cu(5) is bonded in a distorted single-bond geometry to one Cu(10), one Cu(11), two equivalent Cu(1), one Te(1), two equivalent Te(8), and one S(1) atom. The Cu(5)-Cu(10) bond length is 2.86 Å. The Cu(5)-Cu(11) bond length is 2.62 Å. The Cu(5)-Te(1) bond length is 2.70 Å. Both Cu(5)-Te(8) bond lengths are 2.75 Å. The Cu(5)-S(1) bond length is 2.44 Å. In the sixth Cu site, Cu(6) is bonded in a distorted single-bond geometry to one Cu(10), one Cu(11), two equivalent Cu(2), one Te(2), two equivalent Te(7), and one S(1) atom. The Cu(6)-Cu(10) bond length is 2.62 Å. The Cu(6)-Cu(11) bond length is 2.86 Å. The Cu(6)-Te(2) bond length is 2.70 Å. Both Cu(6)-Te(7) bond lengths are 2.74 Å. The Cu(6)-S(1) bond length is 2.44 Å. In the seventh Cu site, Cu(7) is bonded in a 1-coordinate geometry to one Cu(9), two equivalent Cu(3), one Te(3), two equivalent Te(6), and one S(2) atom. The Cu(7)-Cu(9) bond length is 2.59 Å. The Cu(7)-Te(3) bond length is 2.63 Å. Both Cu(7)-Te(6) bond lengths are 2.74 Å. The Cu(7)-S(2) bond length is 2.40 Å. In the eighth Cu site, Cu(8) is bonded in a 1-coordinate geometry to one Cu(9), two equivalent Cu(4), one Te(4), two equivalent Te(5), and one S(2) atom. The Cu(8)-Cu(9) bond length is 2.83 Å. The Cu(8)-Te(4) bond length is 2.80 Å. Both Cu(8)-Te(5) bond lengths are 2.66 Å. The Cu(8)-S(2) bond length is 2.48 Å. In the ninth Cu site, Cu(9) is bonded in a 7-coordinate geometry to one Cu(7), one Cu(8), two equivalent Cu(4), one Te(4), and two equivalent Te(6) atoms. The Cu(9)-Te(4) bond length is 2.63 Å. Both Cu(9)-Te(6) bond lengths are 2.64 Å. In the tenth Cu site, Cu(10) is bonded in a 8-coordinate geometry to one Cu(11), one Cu(5), one Cu(6), two equivalent Cu(1), one Te(1), and two equivalent Te(7) atoms. The Cu(10)-Cu(11) bond length is 2.59 Å. The Cu(10)-Te(1) bond length is 2.63 Å. Both Cu(10)-Te(7) bond lengths are 2.63 Å. In the eleventh Cu site, Cu(11) is bonded in a 8-coordinate geometry to one Cu(10), one Cu(5), one Cu(6), two equivalent Cu(2), one Te(2), and two equivalent Te(8) atoms. The Cu(11)-Te(2) bond length is 2.62 Å. Both Cu(11)-Te(8) bond lengths are 2.63 Å. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Cu(10), one Cu(5), and two equivalent Cu(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to two equivalent Ba(2), two equivalent Ba(4), one Cu(11), one Cu(6), and two equivalent Cu(2) atoms. In the third Te site, Te(3) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Cu(7), and two equivalent Cu(3) atoms. In the fourth Te site, Te(4) is bonded in a 8-coordinate geometry to two equivalent Ba(2), two equivalent Ba(4), one Cu(8), one Cu(9), and two equivalent Cu(4) atoms. In the fifth Te site, Te(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Cu(3), one Cu(4), and two equivalent Cu(8) atoms. In the sixth Te site, Te(6) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(4), one Cu(3), one Cu(4), two equivalent Cu(7), and two equivalent Cu(9) atoms. In the seventh Te site, Te(7) is bonded in a 8-coordinate geometry to one Ba(1), one Ba(3), one Cu(1), one Cu(2), two equivalent Cu(10), and two equivalent Cu(6) atoms. In the eighth Te site, Te(8) is bonded in a 8-coordinate geometry to one Ba(2), one Ba(4), one Cu(1), one Cu(2), two equivalent Cu(11), and two equivalent Cu(5) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(5), and one Cu(6) atom to form edge-sharing SBa4Cu2 octahedra. In the second S site, S(2) is bonded to two equivalent Ba(3), two equivalent Ba(4), one Cu(7), and one Cu(8) atom to form edge-sharing SBa4Cu2 octahedra.