LiCo7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(3) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(5)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(5) atoms to form corner-sharing CoO4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1) and three equivalent O(6) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(4)O4 tetrahedra, and corners with six equivalent Co(2)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(4) and three equivalent O(7) atoms to form corner-sharing CoO4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(6) and three equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. In the fifth Co site, Co(5) is bonded to one O(7) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with six equivalent Co(5)O4 tetrahedra. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing CoO4 tetrahedra. In the seventh Co site, Co(7) is bonded to three equivalent O(1) and one F(1) atom to form CoO3F tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and corners with six equivalent Co(7)O3F tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Co(2) and three equivalent Co(7) atoms to form OCo4 tetrahedra that share corners with three equivalent O(6)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(1)Co4 tetrahedra. In the second O site, O(2) is bonded to one Co(1) and three equivalent Co(4) atoms to form corner-sharing OCo4 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(5) atoms to form OLiCo3 tetrahedra that share corners with three equivalent O(7)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(3)LiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Co(3) and three equivalent Co(6) atoms to form corner-sharing OCo4 tetrahedra. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form corner-sharing OCo4 tetrahedra. In the sixth O site, O(6) is bonded to one Co(4) and three equivalent Co(2) atoms to form corner-sharing OCo4 tetrahedra. In the seventh O site, O(7) is bonded to one Co(5) and three equivalent Co(3) atoms to form OCo4 tetrahedra that share corners with three equivalent O(4)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent O(7)Co4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Co(7) atom to form FLi3Co tetrahedra that share corners with three equivalent O(1)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent F(1)Li3Co tetrahedra.
LiCo7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(3) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(5)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. The Li(1)-O(3) bond length is 1.88 Å. All Li(1)-F(1) bond lengths are 2.04 Å. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(5) atoms to form corner-sharing CoO4 tetrahedra. The Co(1)-O(2) bond length is 2.02 Å. All Co(1)-O(5) bond lengths are 1.99 Å. In the second Co site, Co(2) is bonded to one O(1) and three equivalent O(6) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(4)O4 tetrahedra, and corners with six equivalent Co(2)O4 tetrahedra. The Co(2)-O(1) bond length is 2.03 Å. All Co(2)-O(6) bond lengths are 1.98 Å. In the third Co site, Co(3) is bonded to one O(4) and three equivalent O(7) atoms to form corner-sharing CoO4 tetrahedra. The Co(3)-O(4) bond length is 2.03 Å. All Co(3)-O(7) bond lengths are 1.98 Å. In the fourth Co site, Co(4) is bonded to one O(6) and three equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. The Co(4)-O(6) bond length is 2.03 Å. All Co(4)-O(2) bond lengths are 1.99 Å. In the fifth Co site, Co(5) is bonded to one O(7) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with six equivalent Co(5)O4 tetrahedra. The Co(5)-O(7) bond length is 2.03 Å. All Co(5)-O(3) bond lengths are 1.99 Å. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing CoO4 tetrahedra. The Co(6)-O(5) bond length is 2.02 Å. All Co(6)-O(4) bond lengths are 1.99 Å. In the seventh Co site, Co(7) is bonded to three equivalent O(1) and one F(1) atom to form CoO3F tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and corners with six equivalent Co(7)O3F tetrahedra. All Co(7)-O(1) bond lengths are 1.98 Å. The Co(7)-F(1) bond length is 2.01 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Co(2) and three equivalent Co(7) atoms to form OCo4 tetrahedra that share corners with three equivalent O(6)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(1)Co4 tetrahedra. In the second O site, O(2) is bonded to one Co(1) and three equivalent Co(4) atoms to form corner-sharing OCo4 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(5) atoms to form OLiCo3 tetrahedra that share corners with three equivalent O(7)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(3)LiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Co(3) and three equivalent Co(6) atoms to form corner-sharing OCo4 tetrahedra. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form corner-sharing OCo4 tetrahedra. In the sixth O site, O(6) is bonded to one Co(4) and three equivalent Co(2) atoms to form corner-sharing OCo4 tetrahedra. In the seventh O site, O(7) is bonded to one Co(5) and three equivalent Co(3) atoms to form OCo4 tetrahedra that share corners with three equivalent O(4)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent O(7)Co4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Co(7) atom to form FLi3Co tetrahedra that share corners with three equivalent O(1)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent F(1)Li3Co tetrahedra.