LiV2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom.
LiV2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Both Li(1)-O(1) bond lengths are 2.22 Å. Both Li(1)-O(3) bond lengths are 2.28 Å. Both Li(1)-O(5) bond lengths are 2.25 Å. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. The V(1)-O(1) bond length is 1.98 Å. The V(1)-O(2) bond length is 1.90 Å. The V(1)-O(3) bond length is 1.97 Å. The V(1)-O(4) bond length is 1.91 Å. The V(1)-O(5) bond length is 1.98 Å. The V(1)-O(6) bond length is 1.91 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. Both P(1)-O(3) bond lengths are 1.55 Å. Both P(1)-O(4) bond lengths are 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.53 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom.