LiFe7(OF3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(7), one F(1), one F(3), one F(4), and one F(7) atom. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(3), one F(5), one F(7), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(2), one F(6), and one F(8) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(9) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one O(2), one F(2), one F(3), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(1), one F(6), and one F(7) atom. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one F(2) atom. In the seventh Fe site, Fe(7) is bonded in a 8-coordinate geometry to one Li(1), one O(3), one F(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Fe(3) and one Fe(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Li(1), one Fe(5), and one Fe(7) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(1), one Fe(3), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Fe(2) and one Fe(7) atom. In the ninth F site, F(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one Fe(3), and one Fe(4) atom.
LiFe7(OF3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(7), one F(1), one F(3), one F(4), and one F(7) atom. The Li(1)-Fe(7) bond length is 2.53 Å. The Li(1)-F(1) bond length is 1.85 Å. The Li(1)-F(3) bond length is 1.83 Å. The Li(1)-F(4) bond length is 2.10 Å. The Li(1)-F(7) bond length is 2.32 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(3), one F(5), one F(7), and one F(9) atom. The Fe(1)-F(3) bond length is 2.16 Å. The Fe(1)-F(5) bond length is 2.29 Å. The Fe(1)-F(7) bond length is 1.98 Å. The Fe(1)-F(9) bond length is 1.73 Å. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(2), one F(6), and one F(8) atom. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-F(2) bond length is 1.95 Å. The Fe(2)-F(6) bond length is 2.11 Å. The Fe(2)-F(8) bond length is 1.97 Å. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(9) atom. The Fe(3)-O(1) bond length is 1.78 Å. The Fe(3)-F(2) bond length is 2.44 Å. The Fe(3)-F(3) bond length is 1.99 Å. The Fe(3)-F(4) bond length is 2.12 Å. The Fe(3)-F(5) bond length is 2.58 Å. The Fe(3)-F(9) bond length is 2.58 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one O(2), one F(2), one F(3), and one F(9) atom. The Fe(4)-O(2) bond length is 2.48 Å. The Fe(4)-F(2) bond length is 1.99 Å. The Fe(4)-F(3) bond length is 2.56 Å. The Fe(4)-F(9) bond length is 1.98 Å. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(1), one F(6), and one F(7) atom. The Fe(5)-O(2) bond length is 2.18 Å. The Fe(5)-O(3) bond length is 1.96 Å. The Fe(5)-F(1) bond length is 1.90 Å. The Fe(5)-F(6) bond length is 2.49 Å. The Fe(5)-F(7) bond length is 2.47 Å. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one F(2) atom. The Fe(6)-O(1) bond length is 1.78 Å. The Fe(6)-O(2) bond length is 2.08 Å. The Fe(6)-O(3) bond length is 1.89 Å. The Fe(6)-F(2) bond length is 2.52 Å. In the seventh Fe site, Fe(7) is bonded in a 8-coordinate geometry to one Li(1), one O(3), one F(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. The Fe(7)-O(3) bond length is 2.26 Å. The Fe(7)-F(1) bond length is 2.50 Å. The Fe(7)-F(4) bond length is 2.74 Å. The Fe(7)-F(5) bond length is 2.28 Å. The Fe(7)-F(6) bond length is 2.68 Å. The Fe(7)-F(7) bond length is 1.91 Å. The Fe(7)-F(8) bond length is 2.05 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Fe(3) and one Fe(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Li(1), one Fe(5), and one Fe(7) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(1), one Fe(3), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Fe(2) and one Fe(7) atom. In the ninth F site, F(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one Fe(3), and one Fe(4) atom.