LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(10), one F(2), one F(4), one F(5), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(4)F6 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Li site, Li(2) is bonded to one O(2), one F(1), one F(3), one F(6), one F(8), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Fe site, Fe(2) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra, corners with four equivalent Li(2)OF5 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(10), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the fourth Fe site, Fe(4) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with four equivalent Li(1)OF5 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two 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(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) 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 trigonal planar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(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 Li(2), one Fe(2), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom.
LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(10), one F(2), one F(4), one F(5), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(4)F6 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-F(10) bond length is 2.13 Å. The Li(1)-F(2) bond length is 2.06 Å. The Li(1)-F(4) bond length is 2.10 Å. The Li(1)-F(5) bond length is 2.09 Å. The Li(1)-F(7) bond length is 2.10 Å. In the second Li site, Li(2) is bonded to one O(2), one F(1), one F(3), one F(6), one F(8), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. The Li(2)-O(2) bond length is 2.05 Å. The Li(2)-F(1) bond length is 2.14 Å. The Li(2)-F(3) bond length is 2.08 Å. The Li(2)-F(6) bond length is 2.06 Å. The Li(2)-F(8) bond length is 2.10 Å. The Li(2)-F(9) bond length is 2.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(4)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The Fe(1)-O(1) bond length is 1.85 Å. The Fe(1)-F(1) bond length is 1.99 Å. The Fe(1)-F(10) bond length is 2.12 Å. The Fe(1)-F(2) bond length is 2.10 Å. The Fe(1)-F(7) bond length is 2.09 Å. The Fe(1)-F(9) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra, corners with four equivalent Li(2)OF5 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. The Fe(2)-O(2) bond length is 1.82 Å. The Fe(2)-F(3) bond length is 2.04 Å. The Fe(2)-F(4) bond length is 2.23 Å. The Fe(2)-F(5) bond length is 2.12 Å. The Fe(2)-F(6) bond length is 2.03 Å. The Fe(2)-F(8) bond length is 1.97 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(10), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(3)-O(1) bond length is 1.93 Å. The Fe(3)-O(2) bond length is 1.94 Å. The Fe(3)-F(1) bond length is 2.04 Å. The Fe(3)-F(10) bond length is 2.05 Å. The Fe(3)-F(8) bond length is 2.15 Å. The Fe(3)-F(9) bond length is 2.04 Å. In the fourth Fe site, Fe(4) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with four equivalent Li(1)OF5 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The Fe(4)-F(2) bond length is 1.96 Å. The Fe(4)-F(3) bond length is 2.01 Å. The Fe(4)-F(4) bond length is 1.94 Å. The Fe(4)-F(5) bond length is 1.97 Å. The Fe(4)-F(6) bond length is 2.00 Å. The Fe(4)-F(7) bond length is 1.95 Å. There are two 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(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) 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 trigonal planar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(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 Li(2), one Fe(2), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom.