LiBa2LaCu3O7 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to 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(3) and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded to one O(4) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent La(1), and one Cu(1) atom to form distorted OLi2La2Cu trigonal bipyramids that share corners with six equivalent O(2)Ba2La2Cu2 octahedra, corners with four equivalent O(1)Li2La2Cu trigonal bipyramids,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with three equivalent O(1)Li2La2Cu trigonal bipyramids, and  a faceface with one O(1)Li2La2Cu trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-71°. In the second O site, O(2) 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(2)Ba2La2Cu2 octahedra, corners with six equivalent O(3)Ba4Cu2 octahedra, corners with six equivalent O(1)Li2La2Cu trigonal bipyramids,  an edgeedge with one O(3)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(1)Li2La2Cu trigonal bipyramid, and faces with four equivalent O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. In the third O site, O(3) 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)Ba4Cu2 octahedra, corners with six equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(3) atom.
LiBa2LaCu3O7 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two shorter (1.95 Å) and two longer (2.09 Å) Li(1)-O(1) bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ba(1)-O(3) bond lengths. There are a spread of Ba(1)-O(4) bond distances ranging from 2.83-3.03 Å. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two shorter (2.88 Å) and two longer (2.90 Å) Ba(2)-O(2) bond lengths. There are two shorter (2.71 Å) and two longer (2.72 Å) Ba(2)-O(3) bond lengths. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.44 Å) and two longer (2.45 Å) La(1)-O(1) bond lengths. There are two shorter (2.60 Å) and two longer (2.65 Å) La(1)-O(2) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. The Cu(1)-O(4) bond length is 1.80 Å. Both Cu(1)-O(1) 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(2) atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu(2)-O(2) bond lengths. In the third Cu site, Cu(3) is bonded to one O(4) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. The Cu(3)-O(4) bond length is 2.44 Å. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu(3)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent La(1), and one Cu(1) atom to form distorted OLi2La2Cu trigonal bipyramids that share corners with six equivalent O(2)Ba2La2Cu2 octahedra, corners with four equivalent O(1)Li2La2Cu trigonal bipyramids,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with three equivalent O(1)Li2La2Cu trigonal bipyramids, and  a faceface with one O(1)Li2La2Cu trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-71°. In the second O site, O(2) 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(2)Ba2La2Cu2 octahedra, corners with six equivalent O(3)Ba4Cu2 octahedra, corners with six equivalent O(1)Li2La2Cu trigonal bipyramids,  an edgeedge with one O(3)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(1)Li2La2Cu trigonal bipyramid, and faces with four equivalent O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. In the third O site, O(3) 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)Ba4Cu2 octahedra, corners with six equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(3) atom.