Pb2Sr2YCu3O8 crystallizes in the orthorhombic Pmna space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) 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), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. Pb(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. There are four 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 four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, faces with two equivalent O(3)Sr2Y2Cu2 octahedra, and faces with two equivalent O(4)Sr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 20-54°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), one Cu(1), and three 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 four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(4)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 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 four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(3)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 Pmna space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. The Sr(1)-O(2) bond length is 2.64 Å. Both Sr(1)-O(3) bond lengths are 2.84 Å. Both Sr(1)-O(4) bond lengths are 2.81 Å. There are a spread of Sr(1)-O(1) bond distances ranging from 2.74-2.83 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. All Y(1)-O(3) bond lengths are 2.41 Å. All Y(1)-O(4) bond lengths are 2.43 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), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. The Cu(2)-O(1) bond length is 2.35 Å. Both Cu(2)-O(3) bond lengths are 1.94 Å. Both Cu(2)-O(4) bond lengths are 1.94 Å. Pb(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. The Pb(1)-O(1) bond length is 2.19 Å. There is one shorter (2.34 Å) and two longer (2.73 Å) Pb(1)-O(2) bond lengths. There are four 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 four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, faces with two equivalent O(3)Sr2Y2Cu2 octahedra, and faces with two equivalent O(4)Sr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 20-54°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), one Cu(1), and three 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 four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(4)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 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 four equivalent O(3)Sr2Y2Cu2 octahedra, corners with four equivalent O(4)Sr2Y2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(3)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°.