Li4CoO3F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(6), and one F(2) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), one F(1), and one F(2) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one F(1) atom. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one O(3), one O(5), one O(6), and one F(1) atom. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one F(2) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the second Co site, Co(2) is bonded in a distorted water-like geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(7), one Li(8), and one Co(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Co(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), one Li(7), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Li(7), one Li(8), and one Co(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Li(8) atom.
Li4CoO3F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(6), and one F(2) atom. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(2) bond length is 1.80 Å. The Li(1)-O(6) bond length is 2.59 Å. The Li(1)-F(2) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), one F(1), and one F(2) atom. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(3) bond length is 1.94 Å. The Li(2)-F(1) bond length is 2.49 Å. The Li(2)-F(2) bond length is 1.78 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. The Li(3)-O(2) bond length is 2.13 Å. The Li(3)-O(3) bond length is 1.90 Å. The Li(3)-O(5) bond length is 1.74 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one F(1) atom. The Li(4)-O(3) bond length is 2.21 Å. The Li(4)-O(4) bond length is 2.02 Å. The Li(4)-O(5) bond length is 2.55 Å. The Li(4)-F(1) bond length is 2.14 Å. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one F(1) atom. The Li(5)-O(3) bond length is 2.62 Å. The Li(5)-O(4) bond length is 1.83 Å. The Li(5)-O(5) bond length is 2.21 Å. The Li(5)-F(1) bond length is 1.91 Å. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one O(3), one O(5), one O(6), and one F(1) atom. The Li(6)-O(3) bond length is 1.69 Å. The Li(6)-O(5) bond length is 1.85 Å. The Li(6)-O(6) bond length is 2.26 Å. The Li(6)-F(1) bond length is 2.52 Å. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Li(7)-O(1) bond length is 1.77 Å. The Li(7)-O(4) bond length is 2.45 Å. The Li(7)-O(5) bond length is 1.96 Å. The Li(7)-O(6) bond length is 2.11 Å. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one F(2) atom. The Li(8)-O(1) bond length is 2.02 Å. The Li(8)-O(6) bond length is 1.85 Å. The Li(8)-F(2) bond length is 2.18 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), and one F(1) atom. The Co(1)-O(1) bond length is 2.49 Å. The Co(1)-O(2) bond length is 1.82 Å. The Co(1)-O(3) bond length is 2.34 Å. The Co(1)-F(1) bond length is 1.69 Å. In the second Co site, Co(2) is bonded in a distorted water-like geometry to one O(4), one O(5), and one O(6) atom. The Co(2)-O(4) bond length is 1.35 Å. The Co(2)-O(5) bond length is 2.30 Å. The Co(2)-O(6) bond length is 1.59 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(7), one Li(8), and one Co(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Co(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), one Li(7), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Li(7), one Li(8), and one Co(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Li(8) atom.