Li4Co2OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, and corners with six equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to one O(1), one F(1), and two equivalent F(5) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, and corners with six equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the third Li site, Li(3) is bonded to one O(1), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form LiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, and edges with four equivalent Co(1)OF5 octahedra. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with four equivalent Co(1)OF5 octahedra. Co(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Co(1)OF5 octahedra. O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Co(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded to one Li(1), one Li(4), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Co(1) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Co(1) atom.
Li4Co2OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, and corners with six equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(1)-F(2) bond length is 1.96 Å. The Li(1)-F(3) bond length is 2.02 Å. Both Li(1)-F(4) bond lengths are 1.93 Å. In the second Li site, Li(2) is bonded to one O(1), one F(1), and two equivalent F(5) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, and corners with six equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. The Li(2)-O(1) bond length is 1.95 Å. The Li(2)-F(1) bond length is 1.95 Å. Both Li(2)-F(5) bond lengths are 1.92 Å. In the third Li site, Li(3) is bonded to one O(1), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form LiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, and edges with four equivalent Co(1)OF5 octahedra. The Li(3)-O(1) bond length is 2.09 Å. The Li(3)-F(3) bond length is 2.12 Å. Both Li(3)-F(4) bond lengths are 2.02 Å. Both Li(3)-F(5) bond lengths are 2.09 Å. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with four equivalent Co(1)OF5 octahedra. The Li(4)-F(1) bond length is 2.10 Å. The Li(4)-F(2) bond length is 2.06 Å. Both Li(4)-F(4) bond lengths are 2.06 Å. Both Li(4)-F(5) bond lengths are 2.03 Å. Co(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The Co(1)-O(1) bond length is 1.87 Å. The Co(1)-F(1) bond length is 2.07 Å. The Co(1)-F(2) bond length is 2.10 Å. The Co(1)-F(3) bond length is 2.10 Å. The Co(1)-F(4) bond length is 2.01 Å. The Co(1)-F(5) bond length is 2.01 Å. O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Co(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded to one Li(1), one Li(4), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Co(1) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Co(1) atom.