LiVCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted LiO2F4 octahedra that share corners with six equivalent V(1)O4F2 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with six equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three 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 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one C(1) atom. F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom.
LiVCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted LiO2F4 octahedra that share corners with six equivalent V(1)O4F2 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(2) bond length is 2.24 Å. There are two shorter (2.07 Å) and two longer (2.32 Å) Li(1)-F(1) bond lengths. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with six equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. The V(1)-O(1) bond length is 2.17 Å. The V(1)-O(2) bond length is 2.13 Å. There is one shorter (2.05 Å) and one longer (2.08 Å) V(1)-O(3) bond length. Both V(1)-F(1) bond lengths are 1.96 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 1.29 Å. The C(1)-O(2) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.32 Å. There are three 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 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one C(1) atom. F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom.