LiV(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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 corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom.
LiV(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 2.16 Å. Both Li(1)-O(2) bond lengths are 1.83 Å. V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both V(1)-O(1) bond lengths are 1.95 Å. Both V(1)-O(3) bond lengths are 1.90 Å. Both V(1)-O(4) bond lengths are 1.89 Å. 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 corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.48 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.58 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom.