BaVPO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. V(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and  an edgeedge with one V(1)O6 octahedra. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one V(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent V(1) atoms. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(1) atom.
BaVPO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. The Ba(1)-O(2) bond length is 2.68 Å. The Ba(1)-O(4) bond length is 2.87 Å. The Ba(1)-O(5) bond length is 2.90 Å. There is one shorter (2.64 Å) and one longer (2.80 Å) Ba(1)-O(1) bond length. There is one shorter (2.71 Å) and one longer (3.10 Å) Ba(1)-O(3) bond length. There is one shorter (2.89 Å) and one longer (3.13 Å) Ba(1)-O(6) bond length. V(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and  an edgeedge with one V(1)O6 octahedra. The V(1)-O(3) bond length is 1.64 Å. The V(1)-O(4) bond length is 1.96 Å. The V(1)-O(5) bond length is 1.96 Å. The V(1)-O(6) bond length is 2.16 Å. There is one shorter (1.69 Å) and one longer (2.15 Å) V(1)-O(2) bond length. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.55 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one V(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent V(1) atoms. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(1) atom.