Ba4Cu2Tl4O11 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), two equivalent O(5), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one O(1), one O(8), and two equivalent O(7) atoms. In the second Tl site, Tl(2) is bonded in a T-shaped geometry to one O(2), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a distorted linear geometry to one O(3), one O(8), and two equivalent O(9) atoms. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one O(4), one O(7), one O(9), and two equivalent O(8) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), one Cu(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(3) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and one Tl(4) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(1), one Tl(2), one Tl(4), and two equivalent Tl(1) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(4), one Tl(1), one Tl(3), and two equivalent Tl(4) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(3), one Tl(2), one Tl(4), and two equivalent Tl(3) atoms.
Ba4Cu2Tl4O11 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Ba(1)-O(7) bond length is 3.02 Å. Both Ba(1)-O(1) bond lengths are 2.89 Å. There is one shorter (2.88 Å) and one longer (2.95 Å) Ba(1)-O(4) bond length. Both Ba(1)-O(5) bond lengths are 2.81 Å. Both Ba(1)-O(6) bond lengths are 2.82 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Both Ba(2)-O(2) bond lengths are 2.95 Å. Both Ba(2)-O(3) bond lengths are 2.98 Å. Both Ba(2)-O(5) bond lengths are 2.69 Å. Both Ba(2)-O(6) bond lengths are 2.69 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Ba(3)-O(9) bond length is 3.12 Å. Both Ba(3)-O(2) bond lengths are 2.96 Å. Both Ba(3)-O(3) bond lengths are 2.93 Å. Both Ba(3)-O(5) bond lengths are 2.74 Å. Both Ba(3)-O(6) bond lengths are 2.75 Å. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Ba(4)-O(8) bond length is 3.02 Å. There is one shorter (2.90 Å) and one longer (2.94 Å) Ba(4)-O(1) bond length. Both Ba(4)-O(4) bond lengths are 2.89 Å. Both Ba(4)-O(5) bond lengths are 2.81 Å. Both Ba(4)-O(6) bond lengths are 2.80 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), two equivalent O(5), and two equivalent O(6) atoms. The Cu(1)-O(1) bond length is 2.71 Å. Both Cu(1)-O(5) bond lengths are 1.98 Å. Both Cu(1)-O(6) bond lengths are 1.98 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Cu(2)-O(5) bond lengths are 1.98 Å. Both Cu(2)-O(6) bond lengths are 1.98 Å. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one O(1), one O(8), and two equivalent O(7) atoms. The Tl(1)-O(1) bond length is 2.16 Å. The Tl(1)-O(8) bond length is 2.55 Å. Both Tl(1)-O(7) bond lengths are 2.81 Å. In the second Tl site, Tl(2) is bonded in a T-shaped geometry to one O(2), one O(7), and one O(9) atom. The Tl(2)-O(2) bond length is 2.03 Å. The Tl(2)-O(7) bond length is 2.07 Å. The Tl(2)-O(9) bond length is 2.43 Å. In the third Tl site, Tl(3) is bonded in a distorted linear geometry to one O(3), one O(8), and two equivalent O(9) atoms. The Tl(3)-O(3) bond length is 2.03 Å. The Tl(3)-O(8) bond length is 2.07 Å. Both Tl(3)-O(9) bond lengths are 2.80 Å. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one O(4), one O(7), one O(9), and two equivalent O(8) atoms. The Tl(4)-O(4) bond length is 2.03 Å. The Tl(4)-O(7) bond length is 2.38 Å. The Tl(4)-O(9) bond length is 2.11 Å. Both Tl(4)-O(8) bond lengths are 2.80 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), one Cu(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(3) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and one Tl(4) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(1), one Tl(2), one Tl(4), and two equivalent Tl(1) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(4), one Tl(1), one Tl(3), and two equivalent Tl(4) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(3), one Tl(2), one Tl(4), and two equivalent Tl(3) atoms.