LiVOPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent V(1) atoms.
LiVOPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.08 Å. Both Li(1)-O(3) bond lengths are 2.23 Å. Both Li(1)-O(4) bond lengths are 2.13 Å. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. The V(1)-O(1) bond length is 1.93 Å. The V(1)-O(3) bond length is 2.06 Å. Both V(1)-O(2) bond lengths are 1.99 Å. There is one shorter (1.70 Å) and one longer (2.34 Å) V(1)-O(4) bond length. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.56 Å. Both P(1)-O(2) bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent V(1) atoms.