BaV2P4O17 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(17), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(12), one O(15), one O(2), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(13), one O(16), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. In the third P site, P(3) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ba(1), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ba(1), one V(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ba(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Ba(1) atom.
BaV2P4O17 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(17), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Ba(1)-O(1) bond length is 3.29 Å. The Ba(1)-O(10) bond length is 2.67 Å. The Ba(1)-O(11) bond length is 3.20 Å. The Ba(1)-O(12) bond length is 3.38 Å. The Ba(1)-O(17) bond length is 2.96 Å. The Ba(1)-O(2) bond length is 3.21 Å. The Ba(1)-O(3) bond length is 2.78 Å. The Ba(1)-O(4) bond length is 3.06 Å. The Ba(1)-O(6) bond length is 2.68 Å. The Ba(1)-O(7) bond length is 2.99 Å. The Ba(1)-O(8) bond length is 2.89 Å. The Ba(1)-O(9) bond length is 3.06 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(12), one O(15), one O(2), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The V(1)-O(1) bond length is 1.92 Å. The V(1)-O(11) bond length is 1.93 Å. The V(1)-O(12) bond length is 1.87 Å. The V(1)-O(15) bond length is 1.85 Å. The V(1)-O(2) bond length is 1.89 Å. The V(1)-O(5) bond length is 1.94 Å. In the second V site, V(2) is bonded to one O(13), one O(16), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The V(2)-O(13) bond length is 1.85 Å. The V(2)-O(16) bond length is 1.86 Å. The V(2)-O(4) bond length is 1.92 Å. The V(2)-O(7) bond length is 1.95 Å. The V(2)-O(8) bond length is 1.97 Å. The V(2)-O(9) bond length is 1.89 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. The P(3)-O(13) bond length is 1.58 Å. The P(3)-O(14) bond length is 1.48 Å. The P(3)-O(15) bond length is 1.59 Å. The P(3)-O(16) bond length is 1.59 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. The P(4)-O(10) bond length is 1.49 Å. The P(4)-O(11) bond length is 1.57 Å. The P(4)-O(12) bond length is 1.58 Å. The P(4)-O(9) bond length is 1.57 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ba(1), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ba(1), one V(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ba(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Ba(1) atom.