LiBa2LaCu3O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent O(5), two equivalent O(6), and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a distorted 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 three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. 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. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra, corners with two equivalent O(6)Ba4Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra,  an edgeedge with one O(6)Ba4Cu2 octahedra, edges with two equivalent O(3)Ba2La2Cu2 octahedra, and faces with four equivalent O(4)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(4)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Ba4Cu2 octahedra,  an edgeedge with one O(5)Ba4Cu2 octahedra, edges with two equivalent O(4)Ba2La2Cu2 octahedra, and faces with four equivalent O(3)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(4)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(3)Ba2La2Cu2 octahedra,  an edgeedge with one O(4)Ba2La2Cu2 octahedra, edges with two equivalent O(5)Ba4Cu2 octahedra, and faces with four equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 7-60°. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra, corners with two equivalent O(6)Ba4Cu2 octahedra, corners with four equivalent O(4)Ba2La2Cu2 octahedra,  an edgeedge with one O(3)Ba2La2Cu2 octahedra, edges with two equivalent O(6)Ba4Cu2 octahedra, and faces with four equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(3) atom.
LiBa2LaCu3O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent O(1), and two equivalent O(2) atoms. The Li(1)-Ba(1) bond length is 2.74 Å. Both Li(1)-O(1) bond lengths are 2.13 Å. Both Li(1)-O(2) bond lengths are 2.12 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent O(5), two equivalent O(6), and four equivalent O(7) atoms. Both Ba(1)-O(5) bond lengths are 2.80 Å. Both Ba(1)-O(6) bond lengths are 2.80 Å. All Ba(1)-O(7) bond lengths are 2.92 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Ba(2)-O(3) bond lengths are 2.99 Å. Both Ba(2)-O(4) bond lengths are 2.99 Å. Both Ba(2)-O(5) bond lengths are 2.66 Å. Both Ba(2)-O(6) bond lengths are 2.66 Å. La(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both La(1)-O(1) bond lengths are 2.64 Å. Both La(1)-O(2) bond lengths are 2.65 Å. Both La(1)-O(3) bond lengths are 2.49 Å. Both La(1)-O(4) bond lengths are 2.49 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. The Cu(1)-O(7) bond length is 2.09 Å. Both Cu(1)-O(1) bond lengths are 2.06 Å. Both Cu(1)-O(2) bond lengths are 2.05 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 1.98 Å. Both Cu(2)-O(4) bond lengths are 1.97 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. The Cu(3)-O(7) bond length is 2.69 Å. Both Cu(3)-O(5) bond lengths are 1.98 Å. Both Cu(3)-O(6) bond lengths are 1.98 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra, corners with two equivalent O(6)Ba4Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra,  an edgeedge with one O(6)Ba4Cu2 octahedra, edges with two equivalent O(3)Ba2La2Cu2 octahedra, and faces with four equivalent O(4)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(4)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Ba4Cu2 octahedra,  an edgeedge with one O(5)Ba4Cu2 octahedra, edges with two equivalent O(4)Ba2La2Cu2 octahedra, and faces with four equivalent O(3)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(4)Ba2La2Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(3)Ba2La2Cu2 octahedra,  an edgeedge with one O(4)Ba2La2Cu2 octahedra, edges with two equivalent O(5)Ba4Cu2 octahedra, and faces with four equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 7-60°. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra, corners with two equivalent O(6)Ba4Cu2 octahedra, corners with four equivalent O(4)Ba2La2Cu2 octahedra,  an edgeedge with one O(3)Ba2La2Cu2 octahedra, edges with two equivalent O(6)Ba4Cu2 octahedra, and faces with four equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(3) atom.