BaV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent V(1) atoms.
BaV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Ba(1)-O(3) bond lengths are 2.97 Å. All Ba(1)-O(1) bond lengths are 3.30 Å. There are two inequivalent V sites. In the first V site, 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 1.89 Å. The V(1)-O(2) bond length is 2.07 Å. Both V(1)-O(3) bond lengths are 1.90 Å. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The V(2)-O(2) bond length is 2.03 Å. All V(2)-O(1) bond lengths are 1.88 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent V(1) atoms.