Li2VOP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. 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, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(2) atom.
Li2VOP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(7), and one O(8) atom. The Li(1)-O(2) bond length is 2.19 Å. The Li(1)-O(4) bond length is 1.94 Å. The Li(1)-O(7) bond length is 2.21 Å. The Li(1)-O(8) bond length is 2.21 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. The Li(2)-O(1) bond length is 1.95 Å. The Li(2)-O(4) bond length is 2.04 Å. The Li(2)-O(5) bond length is 2.23 Å. The Li(2)-O(6) bond length is 2.23 Å. The Li(2)-O(7) bond length is 2.49 Å. The Li(2)-O(8) bond length is 2.49 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, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. The V(1)-O(2) bond length is 1.95 Å. The V(1)-O(3) bond length is 1.88 Å. The V(1)-O(5) bond length is 1.95 Å. The V(1)-O(6) bond length is 1.94 Å. The V(1)-O(7) bond length is 2.05 Å. The V(1)-O(8) bond length is 2.04 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. The P(2)-O(1) bond length is 1.49 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.58 Å. The P(2)-O(8) bond length is 1.58 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(2) atom.