Li4FeO3F 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), 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), and one O(6) 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(4) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Fe(1), 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(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(5), one O(6), and one F(1) atom. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one O(2), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Li(4), one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one O(4), one O(5), one O(6), and one F(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(7), one Li(8), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(4), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(6), one Li(7), one Li(8), and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one Li(6) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(2) atom.
Li4FeO3F 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), and one F(2) atom. The Li(1)-O(1) bond length is 1.87 Å. The Li(1)-O(2) bond length is 2.32 Å. The Li(1)-F(2) bond length is 1.92 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(6) atom. The Li(2)-O(2) bond length is 1.92 Å. The Li(2)-O(3) bond length is 2.15 Å. The Li(2)-O(6) bond length is 1.80 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(4) atom. The Li(3)-O(2) bond length is 1.97 Å. The Li(3)-O(3) bond length is 2.10 Å. The Li(3)-O(4) bond length is 1.79 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Fe(1), one O(3), one O(4), one O(5), and one F(1) atom. The Li(4)-Fe(1) bond length is 2.06 Å. The Li(4)-O(3) bond length is 1.88 Å. The Li(4)-O(4) bond length is 2.00 Å. The Li(4)-O(5) bond length is 2.57 Å. The Li(4)-F(1) bond length is 2.13 Å. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one F(1) atom. The Li(5)-O(4) bond length is 2.04 Å. The Li(5)-O(5) bond length is 1.83 Å. The Li(5)-F(1) bond length is 2.10 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(5), one O(6), and one F(1) atom. The Li(6)-O(5) bond length is 2.06 Å. The Li(6)-O(6) bond length is 1.92 Å. The Li(6)-F(1) bond length is 1.76 Å. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one O(2), one O(5), and one O(6) atom. The Li(7)-O(2) bond length is 1.78 Å. The Li(7)-O(5) bond length is 2.20 Å. The Li(7)-O(6) bond length is 1.86 Å. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one F(2) atom. The Li(8)-O(1) bond length is 1.95 Å. The Li(8)-O(2) bond length is 2.53 Å. The Li(8)-O(6) bond length is 2.26 Å. The Li(8)-F(2) bond length is 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Li(4), one O(1), one O(2), and one O(3) atom. The Fe(1)-O(1) bond length is 1.45 Å. The Fe(1)-O(2) bond length is 2.27 Å. The Fe(1)-O(3) bond length is 1.69 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one O(4), one O(5), one O(6), and one F(2) atom. The Fe(2)-O(4) bond length is 2.57 Å. The Fe(2)-O(5) bond length is 1.79 Å. The Fe(2)-O(6) bond length is 2.33 Å. The Fe(2)-F(2) bond length is 1.66 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(7), one Li(8), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(4), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(6), one Li(7), one Li(8), and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one Li(6) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(2) atom.