LiVOPO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-66°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(9) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(2) atom.
LiVOPO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-66°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(6) bond length is 1.87 Å. The Li(1)-O(7) bond length is 2.04 Å. The Li(1)-O(8) bond length is 2.10 Å. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(9) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. The Li(2)-O(10) bond length is 2.11 Å. The Li(2)-O(2) bond length is 2.05 Å. The Li(2)-O(5) bond length is 1.87 Å. The Li(2)-O(9) bond length is 2.07 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The V(1)-O(1) bond length is 1.72 Å. The V(1)-O(10) bond length is 1.98 Å. The V(1)-O(2) bond length is 1.74 Å. The V(1)-O(3) bond length is 2.14 Å. The V(1)-O(4) bond length is 2.15 Å. The V(1)-O(8) bond length is 1.97 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The V(2)-O(1) bond length is 2.07 Å. The V(2)-O(2) bond length is 2.01 Å. The V(2)-O(3) bond length is 2.08 Å. The V(2)-O(4) bond length is 2.09 Å. The V(2)-O(7) bond length is 2.06 Å. The V(2)-O(9) bond length is 2.00 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The P(1)-O(3) bond length is 1.62 Å. The P(1)-O(5) bond length is 1.48 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.60 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The P(2)-O(10) bond length is 1.60 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.48 Å. The P(2)-O(9) bond length is 1.58 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(2) atom.