BaV2O7 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(7), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form corner-sharing VO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(7) is bonded in a single-bond geometry to one Ba(1) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one V(2) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the seventh O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom.
BaV2O7 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(7), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The Ba(1)-O(2) bond length is 3.15 Å. The Ba(1)-O(7) bond length is 2.96 Å. There is one shorter (2.90 Å) and one longer (3.37 Å) Ba(1)-O(1) bond length. There is one shorter (2.79 Å) and one longer (2.87 Å) Ba(1)-O(3) bond length. There is one shorter (2.77 Å) and one longer (2.81 Å) Ba(1)-O(4) bond length. There is one shorter (2.80 Å) and one longer (3.00 Å) Ba(1)-O(5) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing VO4 tetrahedra. The V(1)-O(1) bond length is 1.68 Å. The V(1)-O(2) bond length is 1.82 Å. The V(1)-O(3) bond length is 1.69 Å. The V(1)-O(6) bond length is 1.82 Å. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form corner-sharing VO4 tetrahedra. The V(2)-O(2) bond length is 1.82 Å. The V(2)-O(4) bond length is 1.68 Å. The V(2)-O(5) bond length is 1.68 Å. The V(2)-O(6) bond length is 1.81 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(7) is bonded in a single-bond geometry to one Ba(1) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(1), and one V(2) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the seventh O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom.