YSr2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms.
YSr2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Sr(1)-O(1) bond lengths are 3.01 Å. Both Sr(1)-O(3) bond lengths are 2.78 Å. Both Sr(1)-O(4) bond lengths are 2.90 Å. All Sr(1)-O(2) bond lengths are 2.70 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. All Y(1)-O(1) bond lengths are 2.41 Å. All Y(1)-O(4) bond lengths are 2.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Cu(1)-O(2) bond lengths are 1.88 Å. Both Cu(1)-O(3) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. The Cu(2)-O(2) bond length is 2.13 Å. Both Cu(2)-O(1) bond lengths are 1.90 Å. Both Cu(2)-O(4) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Cu(2) atoms.