LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(14), one O(2), and one O(8) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(7)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with four equivalent Fe(8)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(6)O5F octahedra, corners with four equivalent Fe(8)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(7)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(2), one O(7), one O(8), and one F(1) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(4)O5F 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 46-53°. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(13), one O(4), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)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 48-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) 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(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded to one Li(1), one Fe(4), one Fe(6), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom.
LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(14), one O(2), and one O(8) atom. The Li(1)-O(11) bond length is 1.84 Å. The Li(1)-O(14) bond length is 1.84 Å. The Li(1)-O(2) bond length is 1.86 Å. The Li(1)-O(8) bond length is 1.84 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(7)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-O(12) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(5) bond length is 2.07 Å. The Fe(1)-O(9) bond length is 2.07 Å. The Fe(1)-F(2) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with four equivalent Fe(8)O5F octahedra, corners with four equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. The Fe(2)-O(1) bond length is 1.91 Å. The Fe(2)-O(10) bond length is 2.07 Å. The Fe(2)-O(12) bond length is 1.93 Å. The Fe(2)-O(13) bond length is 1.92 Å. The Fe(2)-O(4) bond length is 1.93 Å. The Fe(2)-O(6) bond length is 2.06 Å. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(6)O5F octahedra, corners with four equivalent Fe(8)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Fe(3)-O(13) bond length is 1.98 Å. The Fe(3)-O(14) bond length is 2.00 Å. The Fe(3)-O(2) bond length is 1.99 Å. The Fe(3)-O(4) bond length is 1.97 Å. The Fe(3)-O(7) bond length is 1.98 Å. The Fe(3)-F(1) bond length is 2.13 Å. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 46-53°. The Fe(4)-O(11) bond length is 2.05 Å. The Fe(4)-O(14) bond length is 2.00 Å. The Fe(4)-O(2) bond length is 1.99 Å. The Fe(4)-O(3) bond length is 1.93 Å. The Fe(4)-O(8) bond length is 2.01 Å. The Fe(4)-F(2) bond length is 2.07 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(7)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. The Fe(5)-O(1) bond length is 2.07 Å. The Fe(5)-O(10) bond length is 1.93 Å. The Fe(5)-O(12) bond length is 2.07 Å. The Fe(5)-O(5) bond length is 1.93 Å. The Fe(5)-O(6) bond length is 1.91 Å. The Fe(5)-O(9) bond length is 1.92 Å. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(2), one O(7), one O(8), and one F(1) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Fe(6)-O(11) bond length is 2.01 Å. The Fe(6)-O(14) bond length is 2.03 Å. The Fe(6)-O(2) bond length is 2.03 Å. The Fe(6)-O(7) bond length is 1.93 Å. The Fe(6)-O(8) bond length is 2.00 Å. The Fe(6)-F(1) bond length is 2.07 Å. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(4)O5F 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 46-53°. The Fe(7)-O(11) bond length is 1.99 Å. The Fe(7)-O(3) bond length is 1.98 Å. The Fe(7)-O(5) bond length is 1.97 Å. The Fe(7)-O(8) bond length is 1.98 Å. The Fe(7)-O(9) bond length is 1.96 Å. The Fe(7)-F(2) bond length is 2.13 Å. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(13), one O(4), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O5F octahedra, corners with four equivalent Fe(2)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 48-53°. The Fe(8)-O(10) bond length is 1.93 Å. The Fe(8)-O(13) bond length is 2.06 Å. The Fe(8)-O(4) bond length is 2.07 Å. The Fe(8)-O(6) bond length is 1.94 Å. The Fe(8)-O(7) bond length is 1.93 Å. The Fe(8)-F(1) bond length is 2.09 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) 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(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded to one Li(1), one Fe(4), one Fe(6), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom.