LiVCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. There are six 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 C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one V(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom.
LiVCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 1.98 Å. Both Li(1)-O(6) bond lengths are 2.13 Å. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The V(1)-O(1) bond length is 2.08 Å. The V(1)-O(3) bond length is 1.94 Å. The V(1)-O(4) bond length is 1.87 Å. The V(1)-O(5) bond length is 1.91 Å. Both V(1)-O(6) bond lengths are 2.00 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.33 Å. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.53 Å. Both P(1)-O(6) bond lengths are 1.55 Å. There are six 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 C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one V(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom.