Li2VCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), 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(5) atom. P(1) is bonded to one O(3), one O(4), 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 44-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one C(1) atom to form distorted edge-sharing OLi2VC trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and one C(1) atom to form distorted edge-sharing OLi2VC tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate 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 distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(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.
Li2VCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.25 Å. The Li(1)-O(2) bond length is 2.23 Å. The Li(1)-O(3) bond length is 2.34 Å. The Li(1)-O(5) bond length is 2.01 Å. The Li(1)-O(6) bond length is 2.18 Å. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), 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 2.10 Å. The V(1)-O(2) bond length is 2.07 Å. The V(1)-O(3) bond length is 2.02 Å. The V(1)-O(4) bond length is 2.10 Å. Both V(1)-O(6) bond lengths are 1.98 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.34 Å. The C(1)-O(5) bond length is 1.26 Å. P(1) is bonded to one O(3), one O(4), 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 44-58°. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 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 to two equivalent Li(1), one V(1), and one C(1) atom to form distorted edge-sharing OLi2VC trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), and one C(1) atom to form distorted edge-sharing OLi2VC tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate 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 distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(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.