BaYVCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. V(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing VO5 trigonal bipyramids. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent V(1) atoms to form distorted OY2V2 tetrahedra that share corners with six equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2V2 tetrahedra,  an edgeedge with one O(2)Ba2Y2Cu2 octahedra, and edges with four equivalent O(1)Y2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 2-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent O(2)Ba2Y2Cu2 octahedra, corners with six equivalent O(1)Y2V2 tetrahedra, edges with two equivalent O(2)Ba2Y2Cu2 octahedra,  an edgeedge with one O(1)Y2V2 tetrahedra, and faces with four equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one V(1) atom.
BaYVCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ba(1)-O(2) bond lengths are 2.90 Å. All Ba(1)-O(3) bond lengths are 2.84 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Y(1)-O(1) bond lengths are 2.40 Å. All Y(1)-O(2) bond lengths are 2.45 Å. V(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing VO5 trigonal bipyramids. The V(1)-O(3) bond length is 1.83 Å. All V(1)-O(1) bond lengths are 2.04 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent V(1) atoms to form distorted OY2V2 tetrahedra that share corners with six equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2V2 tetrahedra,  an edgeedge with one O(2)Ba2Y2Cu2 octahedra, and edges with four equivalent O(1)Y2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 2-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent O(2)Ba2Y2Cu2 octahedra, corners with six equivalent O(1)Y2V2 tetrahedra, edges with two equivalent O(2)Ba2Y2Cu2 octahedra,  an edgeedge with one O(1)Y2V2 tetrahedra, and faces with four equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one V(1) atom.