Ba2V2CuO7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(3) and one Cl(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cu(1) atom.
Ba2V2CuO7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. The Ba(1)-O(1) bond length is 2.87 Å. There is one shorter (2.83 Å) and two longer (3.06 Å) Ba(1)-O(2) bond lengths. There are two shorter (2.83 Å) and two longer (3.25 Å) Ba(1)-O(3) bond lengths. Both Ba(1)-Cl(1) bond lengths are 3.45 Å. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. The V(1)-O(1) bond length is 1.85 Å. The V(1)-O(2) bond length is 1.74 Å. Both V(1)-O(3) bond lengths are 1.71 Å. Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(3) and one Cl(1) atom. All Cu(1)-O(3) bond lengths are 2.03 Å. The Cu(1)-Cl(1) bond length is 2.52 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cu(1) atom.