LiVCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. V(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form OLiV3 tetrahedra that share corners with two equivalent O(1)LiV3 tetrahedra, corners with five equivalent O(2)Li2VC tetrahedra, and edges with two equivalent O(1)LiV3 tetrahedra. 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 OLi2VC tetrahedra that share corners with two equivalent O(2)Li2VC tetrahedra and corners with five equivalent O(1)LiV3 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom.
LiVCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.33 Å. There is one shorter (2.31 Å) and one longer (2.33 Å) Li(1)-O(2) bond length. Both Li(1)-O(4) bond lengths are 2.07 Å. V(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The V(1)-O(2) bond length is 2.11 Å. There is one shorter (2.13 Å) and one longer (2.21 Å) V(1)-O(3) bond length. There are two shorter (1.97 Å) and one longer (2.06 Å) V(1)-O(1) bond length. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.35 Å. The C(1)-O(4) bond length is 1.25 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form OLiV3 tetrahedra that share corners with two equivalent O(1)LiV3 tetrahedra, corners with five equivalent O(2)Li2VC tetrahedra, and edges with two equivalent O(1)LiV3 tetrahedra. 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 OLi2VC tetrahedra that share corners with two equivalent O(2)Li2VC tetrahedra and corners with five equivalent O(1)LiV3 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom.