LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) 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(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedral tilt angles range from 35-70°.
LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Li(1)-O(2) bond lengths are 2.41 Å. All Li(1)-O(1) bond lengths are 2.27 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.77 Å. All Ba(1)-O(2) bond lengths are 2.74 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. Both Ba(2)-O(2) bond lengths are 3.05 Å. There are four shorter (2.80 Å) and four longer (3.23 Å) Ba(2)-O(1) bond lengths. 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(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.94 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 1.87 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedral tilt angles range from 35-70°.