LiV(PO3)3 crystallizes in the hexagonal P-6c2 space group. Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Li(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. 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.
LiV(PO3)3 crystallizes in the hexagonal P-6c2 space group. Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. All Li(1)-O(2) bond lengths are 2.45 Å. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Li(1)O6 octahedra. All V(1)-O(2) bond lengths are 2.21 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. Both P(1)-O(1) bond lengths are 1.60 Å. Both P(1)-O(2) bond lengths are 1.51 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. 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.