LiFe2F5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one F(2), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one F(1), one F(10), and one F(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(6), and one F(7) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one F(2), one F(4), one F(5), 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(6), and one F(8) atom. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one F(4), one F(6), one F(8), and one F(9) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted water-like geometry to one Li(2) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Li(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Fe(1) and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one Fe(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Fe(1) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the tenth F site, F(10) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Fe(3) atom.
LiFe2F5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one F(2), one F(5), and one F(8) atom. The Li(1)-F(2) bond length is 1.67 Å. The Li(1)-F(5) bond length is 2.19 Å. The Li(1)-F(8) bond length is 1.60 Å. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one F(1), one F(10), and one F(9) atom. The Li(2)-F(1) bond length is 1.63 Å. The Li(2)-F(10) bond length is 1.70 Å. The Li(2)-F(9) bond length is 2.16 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(6), and one F(7) atom. The Fe(1)-F(1) bond length is 2.16 Å. The Fe(1)-F(3) bond length is 1.84 Å. The Fe(1)-F(6) bond length is 2.38 Å. The Fe(1)-F(7) bond length is 1.87 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one F(2), one F(4), one F(5), and one F(9) atom. The Fe(2)-F(2) bond length is 2.30 Å. The Fe(2)-F(4) bond length is 2.22 Å. The Fe(2)-F(5) bond length is 1.87 Å. The Fe(2)-F(9) bond length is 1.89 Å. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one F(10), one F(3), one F(6), and one F(8) atom. The Fe(3)-F(10) bond length is 1.99 Å. The Fe(3)-F(3) bond length is 2.25 Å. The Fe(3)-F(6) bond length is 2.01 Å. The Fe(3)-F(8) bond length is 2.15 Å. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one F(4), one F(6), one F(8), and one F(9) atom. The Fe(4)-F(4) bond length is 2.03 Å. The Fe(4)-F(6) bond length is 2.23 Å. The Fe(4)-F(8) bond length is 1.92 Å. The Fe(4)-F(9) bond length is 2.31 Å. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted water-like geometry to one Li(2) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Li(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Fe(1) and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one Fe(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Fe(1) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the tenth F site, F(10) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Fe(3) atom.