LiBaYCu2O5 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), two equivalent O(1), and two equivalent O(2) atoms. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four 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. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.
LiBaYCu2O5 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), two equivalent O(1), and two equivalent O(2) atoms. The Li(1)-Cu(1) bond length is 2.22 Å. The Li(1)-Cu(2) bond length is 2.22 Å. Both Li(1)-O(1) bond lengths are 2.02 Å. Both Li(1)-O(2) bond lengths are 2.01 Å. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two shorter (3.14 Å) and two longer (3.35 Å) Ba(1)-O(1) bond lengths. There are two shorter (3.13 Å) and two longer (3.35 Å) Ba(1)-O(2) bond lengths. There are a spread of Ba(1)-O(3) bond distances ranging from 2.75-3.03 Å. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Y(1)-O(1) bond lengths are 2.27 Å. Both Y(1)-O(2) bond lengths are 2.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(1) atoms. The Cu(1)-O(3) bond length is 1.97 Å. There are two shorter (2.05 Å) and two longer (2.13 Å) Cu(1)-O(1) bond lengths. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Li(1), one O(3), and four equivalent O(2) atoms. The Cu(2)-O(3) bond length is 1.97 Å. There are two shorter (2.04 Å) and two longer (2.14 Å) Cu(2)-O(2) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), one Y(1), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.