Ba6Pr2Y(CuO2)12 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 10-coordinate geometry to one O(10); one O(12); one O(5); one O(6); one O(7); one O(8); two equivalent O(1,2); and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1,2); one O(11); one O(12); one O(3); one O(4); one O(5); one O(8); one O(9); and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1,2); one O(10); one O(11); one O(3); one O(4); one O(6); one O(7); one O(9); and two equivalent O(5) atoms. Pr(1) is bonded in a body-centered cubic geometry to one O(10), one O(12), one O(7), one O(8), two equivalent O(11), and two equivalent O(9) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(12), two equivalent O(7), and two equivalent O(8) atoms. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4) and three equivalent O(1,2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(3); one O(5); and two equivalent O(1,2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1,2); one O(6); and two equivalent O(3) atoms. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(12), one O(4), one O(7), and one O(8) atom to form corner-sharing CuO5 square pyramids. In the fifth Cu site, Cu(5) is bonded to one O(10), one O(11), one O(5), one O(7), and one O(9) atom to form corner-sharing CuO5 square pyramids. In the sixth Cu site, Cu(6) is bonded to one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form corner-sharing CuO5 square pyramids. There are eleven inequivalent O sites. In the first O site, O(1,2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(3) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), one Cu(2), and two equivalent Cu(3) atoms. In the third O site, O(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fourth O site, O(5) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Cu(2), and one Cu(5) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fifth O site, O(6) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(3), and one Cu(6) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the sixth O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Pr(1), one Y(1), one Cu(4), and one Cu(5) atom. In the seventh O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one Y(1), one Cu(4), and one Cu(6) atom. In the eighth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Pr(1), one Cu(5), and one Cu(6) atom. In the ninth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Pr(1), one Y(1), one Cu(4), and one Cu(5) atom. In the tenth O site, O(11) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Pr(1), one Cu(5), and one Cu(6) atom. In the eleventh O site, O(12) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one Y(1), one Cu(4), and one Cu(6) atom.
Ba6Pr2Y(CuO2)12 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 10-coordinate geometry to one O(10); one O(12); one O(5); one O(6); one O(7); one O(8); two equivalent O(1,2); and two equivalent O(4) atoms. The Ba(1)-O(10) bond length is 2.94 Å. The Ba(1)-O(12) bond length is 2.94 Å. The Ba(1)-O(5) bond length is 2.77 Å. The Ba(1)-O(6) bond length is 2.78 Å. The Ba(1)-O(7) bond length is 2.97 Å. The Ba(1)-O(8) bond length is 2.97 Å. Both Ba(1)-O(1,2) bond lengths are 3.02 Å. Both Ba(1)-O(4) bond lengths are 2.78 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1,2); one O(11); one O(12); one O(3); one O(4); one O(5); one O(8); one O(9); and two equivalent O(6) atoms. The Ba(2)-O(1,2) bond length is 3.00 Å. The Ba(2)-O(11) bond length is 2.94 Å. The Ba(2)-O(12) bond length is 3.01 Å. The Ba(2)-O(3) bond length is 3.00 Å. The Ba(2)-O(4) bond length is 2.77 Å. The Ba(2)-O(5) bond length is 2.77 Å. The Ba(2)-O(8) bond length is 3.05 Å. The Ba(2)-O(9) bond length is 2.98 Å. There is one shorter (2.77 Å) and one longer (2.78 Å) Ba(2)-O(6) bond length. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1,2); one O(10); one O(11); one O(3); one O(4); one O(6); one O(7); one O(9); and two equivalent O(5) atoms. The Ba(3)-O(1,2) bond length is 3.00 Å. The Ba(3)-O(10) bond length is 3.01 Å. The Ba(3)-O(11) bond length is 2.94 Å. The Ba(3)-O(3) bond length is 3.00 Å. The Ba(3)-O(4) bond length is 2.77 Å. The Ba(3)-O(6) bond length is 2.77 Å. The Ba(3)-O(7) bond length is 3.05 Å. The Ba(3)-O(9) bond length is 2.97 Å. There is one shorter (2.77 Å) and one longer (2.78 Å) Ba(3)-O(5) bond length. Pr(1) is bonded in a body-centered cubic geometry to one O(10), one O(12), one O(7), one O(8), two equivalent O(11), and two equivalent O(9) atoms. The Pr(1)-O(10) bond length is 2.49 Å. The Pr(1)-O(12) bond length is 2.49 Å. The Pr(1)-O(7) bond length is 2.49 Å. The Pr(1)-O(8) bond length is 2.49 Å. Both Pr(1)-O(11) bond lengths are 2.50 Å. Both Pr(1)-O(9) bond lengths are 2.50 Å. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(12), two equivalent O(7), and two equivalent O(8) atoms. Both Y(1)-O(10) bond lengths are 2.43 Å. Both Y(1)-O(12) bond lengths are 2.43 Å. Both Y(1)-O(7) bond lengths are 2.41 Å. Both Y(1)-O(8) bond lengths are 2.42 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4) and three equivalent O(1,2) atoms. The Cu(1)-O(4) bond length is 1.85 Å. There are a spread of Cu(1)-O(1,2) bond distances ranging from 1.90-1.96 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(3); one O(5); and two equivalent O(1,2) atoms. The Cu(2)-O(3) bond length is 1.96 Å. The Cu(2)-O(5) bond length is 1.85 Å. There is one shorter (1.90 Å) and one longer (1.95 Å) Cu(2)-O(1,2) bond length. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1,2); one O(6); and two equivalent O(3) atoms. The Cu(3)-O(1,2) bond length is 1.96 Å. The Cu(3)-O(6) bond length is 1.85 Å. There is one shorter (1.90 Å) and one longer (1.96 Å) Cu(3)-O(3) bond length. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(12), one O(4), one O(7), and one O(8) atom to form corner-sharing CuO5 square pyramids. The Cu(4)-O(10) bond length is 1.98 Å. The Cu(4)-O(12) bond length is 1.97 Å. The Cu(4)-O(4) bond length is 2.25 Å. The Cu(4)-O(7) bond length is 1.97 Å. The Cu(4)-O(8) bond length is 1.96 Å. In the fifth Cu site, Cu(5) is bonded to one O(10), one O(11), one O(5), one O(7), and one O(9) atom to form corner-sharing CuO5 square pyramids. The Cu(5)-O(10) bond length is 1.97 Å. The Cu(5)-O(11) bond length is 1.98 Å. The Cu(5)-O(5) bond length is 2.25 Å. The Cu(5)-O(7) bond length is 1.96 Å. The Cu(5)-O(9) bond length is 1.97 Å. In the sixth Cu site, Cu(6) is bonded to one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form corner-sharing CuO5 square pyramids. The Cu(6)-O(11) bond length is 1.98 Å. The Cu(6)-O(12) bond length is 1.97 Å. The Cu(6)-O(6) bond length is 2.25 Å. The Cu(6)-O(8) bond length is 1.96 Å. The Cu(6)-O(9) bond length is 1.97 Å. There are eleven inequivalent O sites. In the first O site, O(1,2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(3) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), one Cu(2), and two equivalent Cu(3) atoms. In the third O site, O(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fourth O site, O(5) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Cu(2), and one Cu(5) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fifth O site, O(6) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Cu(3), and one Cu(6) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the sixth O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Pr(1), one Y(1), one Cu(4), and one Cu(5) atom. In the seventh O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one Y(1), one Cu(4), and one Cu(6) atom. In the eighth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Pr(1), one Cu(5), and one Cu(6) atom. In the ninth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Pr(1), one Y(1), one Cu(4), and one Cu(5) atom. In the tenth O site, O(11) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Pr(1), one Cu(5), and one Cu(6) atom. In the eleventh O site, O(12) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), one Y(1), one Cu(4), and one Cu(6) atom.