Pb2Sr2YCu3O8 crystallizes in the orthorhombic P222_1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and four equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), 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 linear geometry to two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing CuO5 square pyramids. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Cu(2), and one Pb(1) atom to form distorted OSr4CuPb octahedra that share corners with two equivalent O(3)Sr2Y2Cu2 octahedra, corners with two equivalent O(4)Sr2Y2Cu2 octahedra, corners with two equivalent O(5)Sr2Y2Cu2 octahedra, corners with two equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with four equivalent O(1)Sr4CuPb octahedra,  a faceface with one O(3)Sr2Y2Cu2 octahedra,  a faceface with one O(4)Sr2Y2Cu2 octahedra,  a faceface with one O(5)Sr2Y2Cu2 octahedra, and  a faceface with one O(6)Sr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 20-54°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(3)Sr2Y2Cu2 octahedra, corners with two equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(5)Sr2Y2Cu2 octahedra, edges with two equivalent O(4)Sr2Y2Cu2 octahedra, faces with two equivalent O(5)Sr2Y2Cu2 octahedra, faces with two equivalent O(6)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(4)Sr2Y2Cu2 octahedra, corners with two equivalent O(5)Sr2Y2Cu2 octahedra, corners with four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(6)Sr2Y2Cu2 octahedra, edges with two equivalent O(3)Sr2Y2Cu2 octahedra, faces with two equivalent O(5)Sr2Y2Cu2 octahedra, faces with two equivalent O(6)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(4)Sr2Y2Cu2 octahedra, corners with two equivalent O(5)Sr2Y2Cu2 octahedra, corners with four equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(3)Sr2Y2Cu2 octahedra, edges with two equivalent O(6)Sr2Y2Cu2 octahedra, faces with two equivalent O(3)Sr2Y2Cu2 octahedra, faces with two equivalent O(4)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(3)Sr2Y2Cu2 octahedra, corners with two equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(5)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(4)Sr2Y2Cu2 octahedra, edges with two equivalent O(5)Sr2Y2Cu2 octahedra, faces with two equivalent O(3)Sr2Y2Cu2 octahedra, faces with two equivalent O(4)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°.
Pb2Sr2YCu3O8 crystallizes in the orthorhombic P222_1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and four equivalent O(1) atoms. The Sr(1)-O(2) bond length is 2.63 Å. The Sr(1)-O(3) bond length is 2.84 Å. The Sr(1)-O(4) bond length is 2.81 Å. The Sr(1)-O(5) bond length is 2.82 Å. The Sr(1)-O(6) bond length is 2.83 Å. There are a spread of Sr(1)-O(1) bond distances ranging from 2.75-2.82 Å. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Y(1)-O(3) bond lengths are 2.42 Å. Both Y(1)-O(4) bond lengths are 2.43 Å. Both Y(1)-O(5) bond lengths are 2.43 Å. Both Y(1)-O(6) bond lengths are 2.42 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(2) atoms. Both Cu(1)-O(2) bond lengths are 1.87 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing CuO5 square pyramids. The Cu(2)-O(1) bond length is 2.34 Å. The Cu(2)-O(3) bond length is 1.94 Å. The Cu(2)-O(4) bond length is 1.94 Å. The Cu(2)-O(5) bond length is 1.94 Å. The Cu(2)-O(6) bond length is 1.94 Å. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. The Pb(1)-O(1) bond length is 2.19 Å. There is one shorter (2.39 Å) and one longer (2.55 Å) Pb(1)-O(2) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Cu(2), and one Pb(1) atom to form distorted OSr4CuPb octahedra that share corners with two equivalent O(3)Sr2Y2Cu2 octahedra, corners with two equivalent O(4)Sr2Y2Cu2 octahedra, corners with two equivalent O(5)Sr2Y2Cu2 octahedra, corners with two equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with four equivalent O(1)Sr4CuPb octahedra,  a faceface with one O(3)Sr2Y2Cu2 octahedra,  a faceface with one O(4)Sr2Y2Cu2 octahedra,  a faceface with one O(5)Sr2Y2Cu2 octahedra, and  a faceface with one O(6)Sr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 20-54°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(3)Sr2Y2Cu2 octahedra, corners with two equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(5)Sr2Y2Cu2 octahedra, edges with two equivalent O(4)Sr2Y2Cu2 octahedra, faces with two equivalent O(5)Sr2Y2Cu2 octahedra, faces with two equivalent O(6)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(4)Sr2Y2Cu2 octahedra, corners with two equivalent O(5)Sr2Y2Cu2 octahedra, corners with four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(6)Sr2Y2Cu2 octahedra, edges with two equivalent O(3)Sr2Y2Cu2 octahedra, faces with two equivalent O(5)Sr2Y2Cu2 octahedra, faces with two equivalent O(6)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(4)Sr2Y2Cu2 octahedra, corners with two equivalent O(5)Sr2Y2Cu2 octahedra, corners with four equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(3)Sr2Y2Cu2 octahedra, edges with two equivalent O(6)Sr2Y2Cu2 octahedra, faces with two equivalent O(3)Sr2Y2Cu2 octahedra, faces with two equivalent O(4)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent O(3)Sr2Y2Cu2 octahedra, corners with two equivalent O(6)Sr2Y2Cu2 octahedra, corners with four equivalent O(5)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra,  an edgeedge with one O(4)Sr2Y2Cu2 octahedra, edges with two equivalent O(5)Sr2Y2Cu2 octahedra, faces with two equivalent O(3)Sr2Y2Cu2 octahedra, faces with two equivalent O(4)Sr2Y2Cu2 octahedra, and faces with two equivalent O(1)Sr4CuPb octahedra. The corner-sharing octahedral tilt angles range from 0-69°.