LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(10), one O(12), one O(13), one O(6), one O(7), and one F(1) atom to form distorted LiO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Fe(4)O5F octahedra,  a faceface with one Fe(2)O5F octahedra, and  a faceface with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(7)O6 octahedra, and  a faceface with one Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(14), one O(6), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Li(1)O5F octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Li(1)O5F octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(13), one O(2), one O(6), one O(8), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(7)O6 octahedra, and  a faceface with one Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(6), and one Fe(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(7) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Li(1), one Fe(4), one Fe(5), and one Fe(8) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(5), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom.
LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(10), one O(12), one O(13), one O(6), one O(7), and one F(1) atom to form distorted LiO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Fe(4)O5F octahedra,  a faceface with one Fe(2)O5F octahedra, and  a faceface with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-49°. The Li(1)-O(10) bond length is 2.15 Å. The Li(1)-O(12) bond length is 2.09 Å. The Li(1)-O(13) bond length is 2.19 Å. The Li(1)-O(6) bond length is 1.87 Å. The Li(1)-O(7) bond length is 1.88 Å. The Li(1)-F(1) bond length is 1.98 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-61°. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(10) bond length is 1.99 Å. The Fe(1)-O(2) bond length is 1.97 Å. The Fe(1)-O(3) bond length is 1.99 Å. The Fe(1)-O(5) bond length is 2.06 Å. The Fe(1)-F(1) bond length is 2.11 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(7)O6 octahedra, and  a faceface with one Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-56°. The Fe(2)-O(10) bond length is 1.92 Å. The Fe(2)-O(12) bond length is 1.93 Å. The Fe(2)-O(3) bond length is 1.89 Å. The Fe(2)-O(4) bond length is 1.90 Å. The Fe(2)-O(7) bond length is 2.05 Å. The Fe(2)-F(2) bond length is 2.07 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. The Fe(3)-O(1) bond length is 1.95 Å. The Fe(3)-O(11) bond length is 1.97 Å. The Fe(3)-O(4) bond length is 2.00 Å. The Fe(3)-O(5) bond length is 1.98 Å. The Fe(3)-O(8) bond length is 1.94 Å. The Fe(3)-F(2) bond length is 2.08 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(14), one O(6), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-61°. The Fe(4)-O(10) bond length is 1.99 Å. The Fe(4)-O(14) bond length is 1.92 Å. The Fe(4)-O(6) bond length is 1.94 Å. The Fe(4)-O(7) bond length is 1.90 Å. The Fe(4)-O(9) bond length is 1.94 Å. The Fe(4)-F(1) bond length is 2.24 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Li(1)O5F octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The Fe(5)-O(12) bond length is 2.25 Å. The Fe(5)-O(3) bond length is 2.01 Å. The Fe(5)-O(5) bond length is 1.93 Å. The Fe(5)-O(6) bond length is 1.96 Å. The Fe(5)-O(8) bond length is 1.91 Å. The Fe(5)-O(9) bond length is 1.93 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Li(1)O5F octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-56°. The Fe(6)-O(1) bond length is 1.98 Å. The Fe(6)-O(13) bond length is 2.10 Å. The Fe(6)-O(14) bond length is 1.99 Å. The Fe(6)-O(2) bond length is 2.02 Å. The Fe(6)-O(7) bond length is 1.97 Å. The Fe(6)-F(2) bond length is 2.04 Å. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-54°. The Fe(7)-O(11) bond length is 1.97 Å. The Fe(7)-O(12) bond length is 1.98 Å. The Fe(7)-O(13) bond length is 1.99 Å. The Fe(7)-O(14) bond length is 2.04 Å. The Fe(7)-O(4) bond length is 1.99 Å. The Fe(7)-O(9) bond length is 2.11 Å. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(13), one O(2), one O(6), one O(8), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(7)O6 octahedra, and  a faceface with one Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-54°. The Fe(8)-O(11) bond length is 1.91 Å. The Fe(8)-O(13) bond length is 2.01 Å. The Fe(8)-O(2) bond length is 1.92 Å. The Fe(8)-O(6) bond length is 2.10 Å. The Fe(8)-O(8) bond length is 1.94 Å. The Fe(8)-F(1) bond length is 2.16 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(6), and one Fe(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(7) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Li(1), one Fe(4), one Fe(5), and one Fe(8) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(5), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom.