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 a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one C(1) atom. 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 2.01 Å. The Li(1)-O(3) bond length is 2.34 Å. There is one shorter (2.31 Å) and one longer (2.33 Å) Li(1)-O(2) bond length. There is one shorter (2.06 Å) and one longer (2.07 Å) Li(1)-O(4) bond length. 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 2.10 Å. There is one shorter (2.13 Å) and one longer (2.21 Å) V(1)-O(3) bond length. There are a spread of V(1)-O(1) bond distances ranging from 1.97-2.07 Å. 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 a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one C(1) atom. 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.