LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Li site, Li(2) is bonded to one O(3), one F(1), one F(11), one F(15), one F(4), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(14), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second Fe site, Fe(2) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the third Fe site, Fe(3) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fifth Fe site, Fe(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the sixth Fe site, Fe(6) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(5), and one Fe(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar 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 trigonal planar geometry to one Li(1), one Fe(3), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one Fe(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one Fe(6) atom.
LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-F(2) bond length is 2.07 Å. The Li(1)-F(3) bond length is 2.03 Å. The Li(1)-F(5) bond length is 2.07 Å. The Li(1)-F(6) bond length is 2.04 Å. The Li(1)-F(8) bond length is 2.07 Å. In the second Li site, Li(2) is bonded to one O(3), one F(1), one F(11), one F(15), one F(4), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-F(1) bond length is 2.03 Å. The Li(2)-F(11) bond length is 2.04 Å. The Li(2)-F(15) bond length is 2.06 Å. The Li(2)-F(4) bond length is 2.04 Å. The Li(2)-F(7) bond length is 2.03 Å. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(14), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Li(3)-O(2) bond length is 2.02 Å. The Li(3)-F(10) bond length is 2.08 Å. The Li(3)-F(12) bond length is 2.03 Å. The Li(3)-F(13) bond length is 2.07 Å. The Li(3)-F(14) bond length is 2.05 Å. The Li(3)-F(9) bond length is 2.05 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. The Fe(1)-O(1) bond length is 1.85 Å. The Fe(1)-F(1) bond length is 2.05 Å. The Fe(1)-F(11) bond length is 2.12 Å. The Fe(1)-F(12) bond length is 2.05 Å. The Fe(1)-F(14) bond length is 2.01 Å. The Fe(1)-F(2) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. The Fe(2)-O(1) bond length is 1.87 Å. The Fe(2)-F(13) bond length is 2.02 Å. The Fe(2)-F(14) bond length is 2.08 Å. The Fe(2)-F(15) bond length is 2.03 Å. The Fe(2)-F(4) bond length is 2.00 Å. The Fe(2)-F(5) bond length is 2.02 Å. In the third Fe site, Fe(3) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. The Fe(3)-O(2) bond length is 1.86 Å. The Fe(3)-F(4) bond length is 2.07 Å. The Fe(3)-F(5) bond length is 2.08 Å. The Fe(3)-F(7) bond length is 2.07 Å. The Fe(3)-F(8) bond length is 2.01 Å. The Fe(3)-F(9) bond length is 2.00 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Fe(4)-O(2) bond length is 1.86 Å. The Fe(4)-F(1) bond length is 2.00 Å. The Fe(4)-F(10) bond length is 2.05 Å. The Fe(4)-F(2) bond length is 2.06 Å. The Fe(4)-F(3) bond length is 2.05 Å. The Fe(4)-F(7) bond length is 2.01 Å. In the fifth Fe site, Fe(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. The Fe(5)-O(3) bond length is 1.85 Å. The Fe(5)-F(11) bond length is 2.00 Å. The Fe(5)-F(12) bond length is 2.02 Å. The Fe(5)-F(6) bond length is 2.03 Å. The Fe(5)-F(8) bond length is 2.06 Å. The Fe(5)-F(9) bond length is 2.11 Å. In the sixth Fe site, Fe(6) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. The Fe(6)-O(3) bond length is 1.87 Å. The Fe(6)-F(10) bond length is 2.03 Å. The Fe(6)-F(13) bond length is 2.04 Å. The Fe(6)-F(15) bond length is 2.05 Å. The Fe(6)-F(3) bond length is 2.01 Å. The Fe(6)-F(6) bond length is 2.06 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(5), and one Fe(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar 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 trigonal planar geometry to one Li(1), one Fe(3), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one Fe(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one Fe(6) atom.