Li2VOP2O7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. V(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(1) atom.
Li2VOP2O7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 1.90 Å. The Li(1)-O(4) bond length is 1.87 Å. The Li(1)-O(5) bond length is 2.05 Å. The Li(1)-O(6) bond length is 2.31 Å. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Li(2)-O(1) bond length is 2.00 Å. The Li(2)-O(3) bond length is 2.17 Å. The Li(2)-O(4) bond length is 1.95 Å. The Li(2)-O(8) bond length is 2.16 Å. V(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The V(1)-O(2) bond length is 1.98 Å. The V(1)-O(3) bond length is 2.06 Å. The V(1)-O(5) bond length is 2.03 Å. The V(1)-O(6) bond length is 2.03 Å. The V(1)-O(7) bond length is 1.83 Å. The V(1)-O(8) bond length is 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.59 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(1) atom.