LiFe2F5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and corners with two equivalent Fe(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Li site, Li(2) is bonded to one F(10), one F(4), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra, and  a cornercorner with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the third Li site, Li(3) is bonded to one F(11), one F(12), one F(13), and one F(17) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra, and  a cornercorner with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the fourth Li site, Li(4) is bonded to one F(14), one F(18), one F(19), and one F(20) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and  a cornercorner with one Fe(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(16), one F(17), one F(18), one F(2), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(16), one F(17), one F(19), one F(3), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. In the third Fe site, Fe(3) is bonded to one F(2), one F(20), one F(3), and one F(6) atom to form distorted FeF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one F(11), one F(14), one F(5), one F(8), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded to one F(12), one F(14), one F(15), one F(6), one F(7), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(6)F6 octahedra. In the sixth Fe site, Fe(6) is bonded to one F(13), one F(14), one F(15), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(5)F6 octahedra. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one F(10), one F(12), one F(13), one F(16), and one F(7) atom. In the eighth Fe site, Fe(8) is bonded in a 4-coordinate geometry to one F(1), one F(15), one F(18), and one F(19) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Li(2) and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a linear geometry to one Li(3) and one Fe(4) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Li(3), one Fe(5), and one Fe(7) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(6), and one Fe(7) atom. In the fourteenth F site, F(14) is bonded in a 4-coordinate geometry to one Li(4), one Fe(4), one Fe(5), and one Fe(6) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one Fe(8) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one Fe(8) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(4), one Fe(2), and one Fe(8) atom. In the twentieth F site, F(20) is bonded in a linear geometry to one Li(4) and one Fe(3) atom.
LiFe2F5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and corners with two equivalent Fe(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. The Li(1)-F(1) bond length is 1.83 Å. The Li(1)-F(2) bond length is 1.88 Å. The Li(1)-F(3) bond length is 1.90 Å. The Li(1)-F(7) bond length is 1.89 Å. In the second Li site, Li(2) is bonded to one F(10), one F(4), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra, and  a cornercorner with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. The Li(2)-F(10) bond length is 1.83 Å. The Li(2)-F(4) bond length is 1.88 Å. The Li(2)-F(8) bond length is 1.91 Å. The Li(2)-F(9) bond length is 1.90 Å. In the third Li site, Li(3) is bonded to one F(11), one F(12), one F(13), and one F(17) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra, and  a cornercorner with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. The Li(3)-F(11) bond length is 1.84 Å. The Li(3)-F(12) bond length is 1.90 Å. The Li(3)-F(13) bond length is 1.89 Å. The Li(3)-F(17) bond length is 1.86 Å. In the fourth Li site, Li(4) is bonded to one F(14), one F(18), one F(19), and one F(20) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and  a cornercorner with one Fe(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Li(4)-F(14) bond length is 1.89 Å. The Li(4)-F(18) bond length is 1.89 Å. The Li(4)-F(19) bond length is 1.91 Å. The Li(4)-F(20) bond length is 1.83 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(16), one F(17), one F(18), one F(2), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(2)F6 octahedra. The Fe(1)-F(16) bond length is 2.19 Å. The Fe(1)-F(17) bond length is 2.09 Å. The Fe(1)-F(18) bond length is 2.06 Å. The Fe(1)-F(2) bond length is 2.05 Å. The Fe(1)-F(4) bond length is 2.12 Å. The Fe(1)-F(5) bond length is 2.19 Å. In the second Fe site, Fe(2) is bonded to one F(16), one F(17), one F(19), one F(3), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. The Fe(2)-F(16) bond length is 2.17 Å. The Fe(2)-F(17) bond length is 2.08 Å. The Fe(2)-F(19) bond length is 2.08 Å. The Fe(2)-F(3) bond length is 2.08 Å. The Fe(2)-F(4) bond length is 2.10 Å. The Fe(2)-F(5) bond length is 2.18 Å. In the third Fe site, Fe(3) is bonded to one F(2), one F(20), one F(3), and one F(6) atom to form distorted FeF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-65°. The Fe(3)-F(2) bond length is 2.06 Å. The Fe(3)-F(20) bond length is 1.90 Å. The Fe(3)-F(3) bond length is 2.04 Å. The Fe(3)-F(6) bond length is 2.04 Å. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one F(11), one F(14), one F(5), one F(8), and one F(9) atom. The Fe(4)-F(11) bond length is 1.89 Å. The Fe(4)-F(14) bond length is 2.56 Å. The Fe(4)-F(5) bond length is 2.08 Å. The Fe(4)-F(8) bond length is 2.05 Å. The Fe(4)-F(9) bond length is 2.06 Å. In the fifth Fe site, Fe(5) is bonded to one F(12), one F(14), one F(15), one F(6), one F(7), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(6)F6 octahedra. The Fe(5)-F(12) bond length is 2.05 Å. The Fe(5)-F(14) bond length is 2.11 Å. The Fe(5)-F(15) bond length is 2.17 Å. The Fe(5)-F(6) bond length is 2.18 Å. The Fe(5)-F(7) bond length is 2.11 Å. The Fe(5)-F(9) bond length is 2.06 Å. In the sixth Fe site, Fe(6) is bonded to one F(13), one F(14), one F(15), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(3)F4 tetrahedra, and edges with two equivalent Fe(5)F6 octahedra. The Fe(6)-F(13) bond length is 2.05 Å. The Fe(6)-F(14) bond length is 2.11 Å. The Fe(6)-F(15) bond length is 2.16 Å. The Fe(6)-F(6) bond length is 2.17 Å. The Fe(6)-F(7) bond length is 2.12 Å. The Fe(6)-F(8) bond length is 2.06 Å. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one F(10), one F(12), one F(13), one F(16), and one F(7) atom. The Fe(7)-F(10) bond length is 1.90 Å. The Fe(7)-F(12) bond length is 2.05 Å. The Fe(7)-F(13) bond length is 2.05 Å. The Fe(7)-F(16) bond length is 2.07 Å. The Fe(7)-F(7) bond length is 2.59 Å. In the eighth Fe site, Fe(8) is bonded in a 4-coordinate geometry to one F(1), one F(15), one F(18), and one F(19) atom. The Fe(8)-F(1) bond length is 1.89 Å. The Fe(8)-F(15) bond length is 2.08 Å. The Fe(8)-F(18) bond length is 2.06 Å. The Fe(8)-F(19) bond length is 2.03 Å. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Li(2) and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a linear geometry to one Li(3) and one Fe(4) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Li(3), one Fe(5), and one Fe(7) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(6), and one Fe(7) atom. In the fourteenth F site, F(14) is bonded in a 4-coordinate geometry to one Li(4), one Fe(4), one Fe(5), and one Fe(6) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one Fe(8) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one Fe(8) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(4), one Fe(2), and one Fe(8) atom. In the twentieth F site, F(20) is bonded in a linear geometry to one Li(4) and one Fe(3) atom.