Ba6Y3Cu9O20 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(6), one O(8), one O(9), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(9) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(5), one O(7), one O(9), and two equivalent O(8) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(9) atom to form corner-sharing CuO5 square pyramids. In the fourth Cu site, Cu(4) is bonded in a T-shaped geometry to one O(10), one O(7), and one O(8) atom. In the fifth Cu site, Cu(5) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Y(1), one Y(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Y(1), one Y(2), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Y(2), one Cu(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Y(1), one Y(2), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Y(1), one Y(2), one Cu(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Y(2), one Cu(1), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(4) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Cu(2), and one Cu(4) atom. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(3), and one Cu(5) atom to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(4), and one Cu(5) atom.
Ba6Y3Cu9O20 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(6), one O(8), one O(9), and two equivalent O(7) atoms. The Ba(1)-O(1) bond length is 3.00 Å. The Ba(1)-O(10) bond length is 2.89 Å. The Ba(1)-O(3) bond length is 3.00 Å. The Ba(1)-O(4) bond length is 3.02 Å. The Ba(1)-O(6) bond length is 2.92 Å. The Ba(1)-O(8) bond length is 2.75 Å. The Ba(1)-O(9) bond length is 2.73 Å. There is one shorter (2.74 Å) and one longer (2.84 Å) Ba(1)-O(7) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(9) atoms. The Ba(2)-O(2) bond length is 3.06 Å. The Ba(2)-O(3) bond length is 3.06 Å. The Ba(2)-O(5) bond length is 3.03 Å. The Ba(2)-O(6) bond length is 3.03 Å. The Ba(2)-O(7) bond length is 2.87 Å. The Ba(2)-O(8) bond length is 2.87 Å. Both Ba(2)-O(10) bond lengths are 2.91 Å. Both Ba(2)-O(9) bond lengths are 2.77 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(5), one O(7), one O(9), and two equivalent O(8) atoms. The Ba(3)-O(1) bond length is 3.00 Å. The Ba(3)-O(10) bond length is 2.89 Å. The Ba(3)-O(2) bond length is 3.00 Å. The Ba(3)-O(4) bond length is 3.02 Å. The Ba(3)-O(5) bond length is 2.91 Å. The Ba(3)-O(7) bond length is 2.75 Å. The Ba(3)-O(9) bond length is 2.73 Å. There is one shorter (2.74 Å) and one longer (2.84 Å) Ba(3)-O(8) bond length. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Y(1)-O(1) bond lengths are 2.44 Å. Both Y(1)-O(2) bond lengths are 2.43 Å. Both Y(1)-O(4) bond lengths are 2.40 Å. Both Y(1)-O(5) bond lengths are 2.40 Å. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. The Y(2)-O(1) bond length is 2.44 Å. The Y(2)-O(2) bond length is 2.43 Å. The Y(2)-O(4) bond length is 2.40 Å. The Y(2)-O(5) bond length is 2.41 Å. There is one shorter (2.43 Å) and one longer (2.44 Å) Y(2)-O(3) bond length. Both Y(2)-O(6) bond lengths are 2.41 Å. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted corner-sharing CuO5 square pyramids. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.94 Å. The Cu(1)-O(4) bond length is 1.98 Å. The Cu(1)-O(6) bond length is 1.98 Å. The Cu(1)-O(7) bond length is 2.44 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing CuO5 square pyramids. The Cu(2)-O(1) bond length is 1.95 Å. The Cu(2)-O(2) bond length is 1.94 Å. The Cu(2)-O(4) bond length is 1.98 Å. The Cu(2)-O(5) bond length is 1.99 Å. The Cu(2)-O(8) bond length is 2.43 Å. In the third Cu site, Cu(3) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(9) atom to form corner-sharing CuO5 square pyramids. The Cu(3)-O(2) bond length is 1.95 Å. The Cu(3)-O(3) bond length is 1.95 Å. The Cu(3)-O(5) bond length is 1.99 Å. The Cu(3)-O(6) bond length is 1.99 Å. The Cu(3)-O(9) bond length is 2.33 Å. In the fourth Cu site, Cu(4) is bonded in a T-shaped geometry to one O(10), one O(7), and one O(8) atom. The Cu(4)-O(10) bond length is 1.90 Å. The Cu(4)-O(7) bond length is 1.83 Å. The Cu(4)-O(8) bond length is 1.83 Å. In the fifth Cu site, Cu(5) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(9) atoms. Both Cu(5)-O(10) bond lengths are 1.90 Å. Both Cu(5)-O(9) bond lengths are 1.90 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Y(1), one Y(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Y(1), one Y(2), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Y(2), one Cu(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Y(1), one Y(2), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Y(1), one Y(2), one Cu(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Y(2), one Cu(1), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(4) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Cu(2), and one Cu(4) atom. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(3), and one Cu(5) atom to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(4), and one Cu(5) atom.