LiBaYCu2O5 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(5) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OLiY2Cu2 trigonal bipyramids that share corners with four equivalent O(4)Ba2Y2Cu2 octahedra and corners with four equivalent O(1)LiY2Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Y(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent O(4)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)LiY2Cu2 trigonal bipyramids, and edges with two equivalent O(4)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1) and four equivalent Ba(1) atoms.
LiBaYCu2O5 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(5) atoms. The Li(1)-O(1) bond length is 1.91 Å. Both Li(1)-O(5) bond lengths are 2.16 Å. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Both Ba(1)-O(3) bond lengths are 2.94 Å. Both Ba(1)-O(4) bond lengths are 2.80 Å. There are two shorter (2.94 Å) and two longer (2.95 Å) Ba(1)-O(5) bond lengths. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Y(1)-O(1) bond lengths are 2.39 Å. There is one shorter (2.28 Å) and one longer (2.29 Å) Y(1)-O(2) bond length. Both Y(1)-O(3) bond lengths are 2.49 Å. Both Y(1)-O(4) bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.91 Å. Both Cu(1)-O(2) bond lengths are 1.99 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Cu(2)-O(3) bond lengths are 1.90 Å. Both Cu(2)-O(4) bond lengths are 1.97 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OLiY2Cu2 trigonal bipyramids that share corners with four equivalent O(4)Ba2Y2Cu2 octahedra and corners with four equivalent O(1)LiY2Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Y(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent O(4)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)LiY2Cu2 trigonal bipyramids, and edges with two equivalent O(4)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1) and four equivalent Ba(1) atoms.