BaCuV2O7 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form VO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and  a cornercorner with one V(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form VO4 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids and  a cornercorner with one V(1)O4 tetrahedra. Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form CuO5 square pyramids that share corners with two equivalent V(1)O4 tetrahedra and corners with three equivalent V(2)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one V(2), and one Cu(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom.
BaCuV2O7 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms. The Ba(1)-O(3) bond length is 2.81 Å. Both Ba(1)-O(2) bond lengths are 3.01 Å. There are two shorter (2.93 Å) and two longer (3.12 Å) Ba(1)-O(4) bond lengths. All Ba(1)-O(5) bond lengths are 2.87 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form VO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and  a cornercorner with one V(2)O4 tetrahedra. The V(1)-O(2) bond length is 1.85 Å. The V(1)-O(3) bond length is 1.67 Å. Both V(1)-O(4) bond lengths are 1.75 Å. In the second V site, V(2) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form VO4 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids and  a cornercorner with one V(1)O4 tetrahedra. The V(2)-O(1) bond length is 1.65 Å. The V(2)-O(2) bond length is 1.84 Å. Both V(2)-O(5) bond lengths are 1.76 Å. Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form CuO5 square pyramids that share corners with two equivalent V(1)O4 tetrahedra and corners with three equivalent V(2)O4 tetrahedra. The Cu(1)-O(1) bond length is 2.10 Å. Both Cu(1)-O(4) bond lengths are 1.97 Å. Both Cu(1)-O(5) bond lengths are 1.99 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one V(2), and one Cu(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom.