Li3Fe5OF11 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one F(10), one F(4), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one F(11), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one F(1), one F(11), one F(4), one F(5), and one F(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(10), one F(2), one F(3), one F(4), and one F(5) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(8), and one F(9) atom. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one F(10), one F(3), one F(4), and one F(7) atom. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one F(10), one F(2), one F(3), one F(7), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded in a distorted rectangular see-saw-like geometry to one F(11), one F(6), one F(8), and one F(9) atom. O(1) is bonded in a distorted water-like geometry to one Fe(2) and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Li(3) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to one Li(3) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Li(1) and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(3), one Fe(2), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(5) atom.
Li3Fe5OF11 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one F(10), one F(4), one F(6), and one F(8) atom. The Li(1)-F(10) bond length is 2.38 Å. The Li(1)-F(4) bond length is 1.83 Å. The Li(1)-F(6) bond length is 1.96 Å. The Li(1)-F(8) bond length is 2.25 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one F(11), one F(7), and one F(9) atom. The Li(2)-F(11) bond length is 2.39 Å. The Li(2)-F(7) bond length is 1.82 Å. The Li(2)-F(9) bond length is 1.91 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one F(1), one F(11), one F(4), one F(5), and one F(8) atom. The Li(3)-F(1) bond length is 2.13 Å. The Li(3)-F(11) bond length is 2.37 Å. The Li(3)-F(4) bond length is 2.46 Å. The Li(3)-F(5) bond length is 1.78 Å. The Li(3)-F(8) bond length is 2.10 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(10), one F(2), one F(3), one F(4), and one F(5) atom. The Fe(1)-F(10) bond length is 2.64 Å. The Fe(1)-F(2) bond length is 2.17 Å. The Fe(1)-F(3) bond length is 1.89 Å. The Fe(1)-F(4) bond length is 2.12 Å. The Fe(1)-F(5) bond length is 1.77 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(8), and one F(9) atom. The Fe(2)-O(1) bond length is 1.69 Å. The Fe(2)-F(1) bond length is 2.16 Å. The Fe(2)-F(8) bond length is 1.93 Å. The Fe(2)-F(9) bond length is 2.20 Å. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one F(10), one F(3), one F(4), and one F(7) atom. The Fe(3)-F(10) bond length is 2.20 Å. The Fe(3)-F(3) bond length is 2.12 Å. The Fe(3)-F(4) bond length is 2.00 Å. The Fe(3)-F(7) bond length is 1.79 Å. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one F(10), one F(2), one F(3), one F(7), and one F(9) atom. The Fe(4)-O(1) bond length is 1.75 Å. The Fe(4)-F(10) bond length is 2.62 Å. The Fe(4)-F(2) bond length is 2.20 Å. The Fe(4)-F(3) bond length is 1.91 Å. The Fe(4)-F(7) bond length is 2.58 Å. The Fe(4)-F(9) bond length is 2.53 Å. In the fifth Fe site, Fe(5) is bonded in a distorted rectangular see-saw-like geometry to one F(11), one F(6), one F(8), and one F(9) atom. The Fe(5)-F(11) bond length is 2.03 Å. The Fe(5)-F(6) bond length is 1.83 Å. The Fe(5)-F(8) bond length is 2.09 Å. The Fe(5)-F(9) bond length is 1.89 Å. O(1) is bonded in a distorted water-like geometry to one Fe(2) and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Li(3) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Fe(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to one Li(3) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Li(1) and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(3), one Fe(2), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(5) atom.