Ca2YCuO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.
Ca2YCuO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.57 Å. There are a spread of Ca(1)-O(2) bond distances ranging from 2.31-2.96 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.41-2.61 Å. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There is one shorter (2.19 Å) and one longer (2.23 Å) Y(1)-O(1) bond length. Both Y(1)-O(2) bond lengths are 2.13 Å. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 17°. Both Cu(1)-O(2) bond lengths are 2.11 Å. There are two shorter (1.95 Å) and two longer (1.96 Å) Cu(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.