Li11Fe5(OF11)2 crystallizes in the triclinic P1 space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(21), one F(4), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(10)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Li(5)F4 tetrahedra, and  a cornercorner with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-71°. In the second Li site, Li(2) is bonded to one O(2), one F(22), one F(3), one F(4), one F(5), and one F(6) atom to form LiOF5 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Fe(4)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, and edges with two equivalent Fe(5)OF5 octahedra. In the third Li site, Li(3) is bonded to one F(1), one F(10), one F(3), one F(6), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(3)F6 octahedra,  a cornercorner with one Li(6)F4 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the fourth Li site, Li(4) is bonded to one F(11), one F(3), one F(4), one F(5), one F(6), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Fe(5)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-57°. In the fifth Li site, Li(5) is bonded to one F(12), one F(2), one F(5), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(4)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Fe(3)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-66°. In the sixth Li site, Li(6) is bonded to one F(14), one F(16), one F(19), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(10)OF5 octahedra,  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(4)F6 octahedra, and corners with two equivalent Li(11)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-67°. In the seventh Li site, Li(7) is bonded to one F(10), one F(12), one F(15), one F(16), one F(17), and one F(18) atom to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(8)F6 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Li(10)OF5 octahedra, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-56°. In the eighth Li site, Li(8) is bonded to one F(11), one F(12), one F(13), one F(15), one F(18), and one F(20) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(4)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(7)F6 octahedra,  an edgeedge with one Li(10)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-57°. In the ninth Li site, Li(9) is bonded to one F(13), one F(18), one F(20), one F(21), and one F(22) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(4)F6 octahedra, corners with two equivalent Li(10)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  an edgeedge with one Li(8)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 15-79°. In the tenth Li site, Li(10) is bonded to one O(1), one F(15), one F(16), one F(17), one F(18), and one F(21) atom to form LiOF5 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Li(8)F6 octahedra,  an edgeedge with one Fe(3)F6 octahedra, edges with two equivalent Li(7)F6 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. In the eleventh Li site, Li(11) is bonded to one O(2), one F(14), one F(17), and one F(19) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(10)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(4)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and corners with two equivalent Li(6)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-71°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(17), one F(18), one F(2), and one F(21) atom to form FeOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Li(7)F6 octahedra, edges with two equivalent Li(10)OF5 octahedra, and  an edgeedge with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-52°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(3), one F(6), and one F(8) atom. In the third Fe site, Fe(3) is bonded to one F(10), one F(12), one F(15), one F(16), one F(7), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Li(3)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra,  an edgeedge with one Li(8)F6 octahedra,  an edgeedge with one Li(10)OF5 octahedra, and edges with two equivalent Li(7)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth Fe site, Fe(4) is bonded to one F(11), one F(13), one F(14), one F(5), one F(6), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Li(8)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra, corners with two equivalent Li(6)F4 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and edges with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fifth Fe site, Fe(5) is bonded to one O(2), one F(19), one F(20), one F(22), one F(3), and one F(4) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra, corners with two equivalent Li(11)OF3 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Li(4)F6 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(10), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Li(11), one Li(2), one Fe(2), and one Fe(5) atom to form OLi2Fe2 tetrahedra that share  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(17)Li3Fe tetrahedra,  a cornercorner with one F(5)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one F(4)Li3Fe tetrahedra. There are twenty-two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(5), and one Fe(1) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(5) atom to form distorted FLi3Fe2 square pyramids that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one F(4)Li3Fe tetrahedra, edges with two equivalent F(6)Li3Fe2 square pyramids,  an edgeedge with one O(2)Li2Fe2 tetrahedra,  an edgeedge with one F(4)Li3Fe tetrahedra,  an edgeedge with one F(5)Li3Fe tetrahedra, and  an edgeedge with one F(9)Li3Fe tetrahedra. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(5) atom to form distorted FLi3Fe tetrahedra that share  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(21)Li3Fe tetrahedra,  a cornercorner with one F(9)Li3Fe tetrahedra, corners with two equivalent F(5)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one O(2)Li2Fe2 tetrahedra. In the fifth F site, F(5) is bonded to one Li(2), one Li(4), one Li(5), and one Fe(4) atom to form FLi3Fe tetrahedra that share  a cornercorner with one F(6)Li3Fe2 square pyramid,  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one F(12)Li3Fe tetrahedra, corners with two equivalent F(4)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one F(9)Li3Fe tetrahedra. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form distorted FLi3Fe2 square pyramids that share  a cornercorner with one F(5)Li3Fe tetrahedra,  a cornercorner with one F(9)Li3Fe tetrahedra, edges with two equivalent F(3)Li3Fe2 square pyramids,  an edgeedge with one O(2)Li2Fe2 tetrahedra,  an edgeedge with one F(4)Li3Fe tetrahedra,  an edgeedge with one F(5)Li3Fe tetrahedra, and  an edgeedge with one F(9)Li3Fe tetrahedra. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(1), one Li(5), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded to one Li(3), one Li(4), one Li(6), and one Fe(4) atom to form FLi3Fe tetrahedra that share  a cornercorner with one F(6)Li3Fe2 square pyramid,  a cornercorner with one F(4)Li3Fe tetrahedra,  a cornercorner with one F(16)Li3Fe trigonal pyramid,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one F(5)Li3Fe tetrahedra. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(3), one Li(7), and one Fe(3) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(4), one Li(8), and one Fe(4) atom. In the twelfth F site, F(12) is bonded to one Li(5), one Li(7), one Li(8), and one Fe(3) atom to form distorted FLi3Fe tetrahedra that share  a cornercorner with one F(17)Li3Fe tetrahedra,  a cornercorner with one F(5)Li3Fe tetrahedra,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(16)Li3Fe trigonal pyramid. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(8), one Li(9), and one Fe(4) atom. In the fourteenth F site, F(14) is bonded in a trigonal planar geometry to one Li(11), one Li(6), and one Fe(4) atom. In the fifteenth F site, F(15) is bonded in a rectangular see-saw-like geometry to one Li(10), one Li(7), one Li(8), and one Fe(3) atom. In the sixteenth F site, F(16) is bonded to one Li(10), one Li(6), one Li(7), and one Fe(3) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(21)Li3Fe tetrahedra,  a cornercorner with one F(9)Li3Fe tetrahedra, corners with two equivalent F(17)Li3Fe tetrahedra,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(12)Li3Fe tetrahedra. In the seventeenth F site, F(17) is bonded to one Li(10), one Li(11), one Li(7), and one Fe(1) atom to form distorted FLi3Fe tetrahedra that share  a cornercorner with one F(18)Li4Fe square pyramid,  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one F(12)Li3Fe tetrahedra, corners with two equivalent F(16)Li3Fe trigonal pyramids,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(21)Li3Fe tetrahedra. In the eighteenth F site, F(18) is bonded to one Li(10), one Li(7), one Li(8), one Li(9), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FLi4Fe square pyramids. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(11), one Li(6), and one Fe(5) atom. In the twentieth F site, F(20) is bonded in a trigonal planar geometry to one Li(8), one Li(9), and one Fe(5) atom. In the twenty-first F site, F(21) is bonded to one Li(1), one Li(10), one Li(9), and one Fe(1) atom to form FLi3Fe tetrahedra that share  a cornercorner with one F(18)Li4Fe square pyramid,  a cornercorner with one F(4)Li3Fe tetrahedra,  a cornercorner with one F(16)Li3Fe trigonal pyramid,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(17)Li3Fe tetrahedra. In the twenty-second F site, F(22) is bonded in a trigonal planar geometry to one Li(2), one Li(9), and one Fe(5) atom.
Li11Fe5(OF11)2 crystallizes in the triclinic P1 space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(21), one F(4), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(10)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Li(5)F4 tetrahedra, and  a cornercorner with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-71°. The Li(1)-F(2) bond length is 1.90 Å. The Li(1)-F(21) bond length is 1.92 Å. The Li(1)-F(4) bond length is 1.89 Å. The Li(1)-F(7) bond length is 1.93 Å. In the second Li site, Li(2) is bonded to one O(2), one F(22), one F(3), one F(4), one F(5), and one F(6) atom to form LiOF5 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Fe(4)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, and edges with two equivalent Fe(5)OF5 octahedra. The Li(2)-O(2) bond length is 2.05 Å. The Li(2)-F(22) bond length is 1.95 Å. The Li(2)-F(3) bond length is 2.17 Å. The Li(2)-F(4) bond length is 2.07 Å. The Li(2)-F(5) bond length is 2.06 Å. The Li(2)-F(6) bond length is 2.21 Å. In the third Li site, Li(3) is bonded to one F(1), one F(10), one F(3), one F(6), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(3)F6 octahedra,  a cornercorner with one Li(6)F4 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. The Li(3)-F(1) bond length is 2.06 Å. The Li(3)-F(10) bond length is 1.95 Å. The Li(3)-F(3) bond length is 2.47 Å. The Li(3)-F(6) bond length is 2.10 Å. The Li(3)-F(8) bond length is 2.04 Å. The Li(3)-F(9) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded to one F(11), one F(3), one F(4), one F(5), one F(6), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Fe(5)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-57°. The Li(4)-F(11) bond length is 1.95 Å. The Li(4)-F(3) bond length is 2.07 Å. The Li(4)-F(4) bond length is 2.03 Å. The Li(4)-F(5) bond length is 2.02 Å. The Li(4)-F(6) bond length is 2.16 Å. The Li(4)-F(9) bond length is 2.14 Å. In the fifth Li site, Li(5) is bonded to one F(12), one F(2), one F(5), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(4)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Fe(3)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-66°. The Li(5)-F(12) bond length is 1.93 Å. The Li(5)-F(2) bond length is 1.89 Å. The Li(5)-F(5) bond length is 1.91 Å. The Li(5)-F(7) bond length is 1.91 Å. In the sixth Li site, Li(6) is bonded to one F(14), one F(16), one F(19), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(10)OF5 octahedra,  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(4)F6 octahedra, and corners with two equivalent Li(11)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-67°. The Li(6)-F(14) bond length is 1.89 Å. The Li(6)-F(16) bond length is 1.90 Å. The Li(6)-F(19) bond length is 1.89 Å. The Li(6)-F(9) bond length is 1.92 Å. In the seventh Li site, Li(7) is bonded to one F(10), one F(12), one F(15), one F(16), one F(17), and one F(18) atom to form LiF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(8)F6 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Li(10)OF5 octahedra, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-56°. The Li(7)-F(10) bond length is 2.00 Å. The Li(7)-F(12) bond length is 2.06 Å. The Li(7)-F(15) bond length is 2.09 Å. The Li(7)-F(16) bond length is 2.05 Å. The Li(7)-F(17) bond length is 2.03 Å. The Li(7)-F(18) bond length is 2.06 Å. In the eighth Li site, Li(8) is bonded to one F(11), one F(12), one F(13), one F(15), one F(18), and one F(20) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(4)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(7)F6 octahedra,  an edgeedge with one Li(10)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-57°. The Li(8)-F(11) bond length is 2.01 Å. The Li(8)-F(12) bond length is 2.19 Å. The Li(8)-F(13) bond length is 1.99 Å. The Li(8)-F(15) bond length is 2.07 Å. The Li(8)-F(18) bond length is 2.44 Å. The Li(8)-F(20) bond length is 1.98 Å. In the ninth Li site, Li(9) is bonded to one F(13), one F(18), one F(20), one F(21), and one F(22) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(4)F6 octahedra, corners with two equivalent Li(10)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  an edgeedge with one Li(8)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 15-79°. The Li(9)-F(13) bond length is 2.04 Å. The Li(9)-F(18) bond length is 2.05 Å. The Li(9)-F(20) bond length is 1.97 Å. The Li(9)-F(21) bond length is 2.12 Å. The Li(9)-F(22) bond length is 1.96 Å. In the tenth Li site, Li(10) is bonded to one O(1), one F(15), one F(16), one F(17), one F(18), and one F(21) atom to form LiOF5 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Li(8)F6 octahedra,  an edgeedge with one Fe(3)F6 octahedra, edges with two equivalent Li(7)F6 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The Li(10)-O(1) bond length is 2.01 Å. The Li(10)-F(15) bond length is 2.11 Å. The Li(10)-F(16) bond length is 2.12 Å. The Li(10)-F(17) bond length is 2.02 Å. The Li(10)-F(18) bond length is 2.12 Å. The Li(10)-F(21) bond length is 2.05 Å. In the eleventh Li site, Li(11) is bonded to one O(2), one F(14), one F(17), and one F(19) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(10)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Fe(4)F6 octahedra,  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and corners with two equivalent Li(6)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-71°. The Li(11)-O(2) bond length is 1.95 Å. The Li(11)-F(14) bond length is 1.94 Å. The Li(11)-F(17) bond length is 1.92 Å. The Li(11)-F(19) bond length is 1.88 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(17), one F(18), one F(2), and one F(21) atom to form FeOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Li(7)F6 octahedra, edges with two equivalent Li(10)OF5 octahedra, and  an edgeedge with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-52°. The Fe(1)-O(1) bond length is 1.87 Å. The Fe(1)-F(1) bond length is 2.07 Å. The Fe(1)-F(17) bond length is 2.02 Å. The Fe(1)-F(18) bond length is 2.05 Å. The Fe(1)-F(2) bond length is 1.95 Å. The Fe(1)-F(21) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(3), one F(6), and one F(8) atom. The Fe(2)-O(1) bond length is 1.84 Å. The Fe(2)-O(2) bond length is 1.90 Å. The Fe(2)-F(1) bond length is 2.03 Å. The Fe(2)-F(3) bond length is 2.05 Å. The Fe(2)-F(6) bond length is 2.53 Å. The Fe(2)-F(8) bond length is 2.12 Å. In the third Fe site, Fe(3) is bonded to one F(10), one F(12), one F(15), one F(16), one F(7), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Li(3)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra,  an edgeedge with one Li(8)F6 octahedra,  an edgeedge with one Li(10)OF5 octahedra, and edges with two equivalent Li(7)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Fe(3)-F(10) bond length is 1.92 Å. The Fe(3)-F(12) bond length is 1.97 Å. The Fe(3)-F(15) bond length is 2.00 Å. The Fe(3)-F(16) bond length is 1.98 Å. The Fe(3)-F(7) bond length is 1.92 Å. The Fe(3)-F(8) bond length is 2.00 Å. In the fourth Fe site, Fe(4) is bonded to one F(11), one F(13), one F(14), one F(5), one F(6), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Li(8)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(11)OF3 tetrahedra, corners with two equivalent Li(6)F4 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and edges with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Fe(4)-F(11) bond length is 1.92 Å. The Fe(4)-F(13) bond length is 1.91 Å. The Fe(4)-F(14) bond length is 1.92 Å. The Fe(4)-F(5) bond length is 2.00 Å. The Fe(4)-F(6) bond length is 2.09 Å. The Fe(4)-F(9) bond length is 1.98 Å. In the fifth Fe site, Fe(5) is bonded to one O(2), one F(19), one F(20), one F(22), one F(3), and one F(4) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(8)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(6)F4 tetrahedra, corners with two equivalent Li(11)OF3 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Li(4)F6 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. The Fe(5)-O(2) bond length is 1.91 Å. The Fe(5)-F(19) bond length is 1.94 Å. The Fe(5)-F(20) bond length is 1.92 Å. The Fe(5)-F(22) bond length is 1.95 Å. The Fe(5)-F(3) bond length is 2.29 Å. The Fe(5)-F(4) bond length is 2.02 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(10), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Li(11), one Li(2), one Fe(2), and one Fe(5) atom to form OLi2Fe2 tetrahedra that share  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(17)Li3Fe tetrahedra,  a cornercorner with one F(5)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one F(4)Li3Fe tetrahedra. There are twenty-two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(5), and one Fe(1) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(5) atom to form distorted FLi3Fe2 square pyramids that share  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one F(4)Li3Fe tetrahedra, edges with two equivalent F(6)Li3Fe2 square pyramids,  an edgeedge with one O(2)Li2Fe2 tetrahedra,  an edgeedge with one F(4)Li3Fe tetrahedra,  an edgeedge with one F(5)Li3Fe tetrahedra, and  an edgeedge with one F(9)Li3Fe tetrahedra. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(5) atom to form distorted FLi3Fe tetrahedra that share  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(21)Li3Fe tetrahedra,  a cornercorner with one F(9)Li3Fe tetrahedra, corners with two equivalent F(5)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one O(2)Li2Fe2 tetrahedra. In the fifth F site, F(5) is bonded to one Li(2), one Li(4), one Li(5), and one Fe(4) atom to form FLi3Fe tetrahedra that share  a cornercorner with one F(6)Li3Fe2 square pyramid,  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one F(12)Li3Fe tetrahedra, corners with two equivalent F(4)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one F(9)Li3Fe tetrahedra. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form distorted FLi3Fe2 square pyramids that share  a cornercorner with one F(5)Li3Fe tetrahedra,  a cornercorner with one F(9)Li3Fe tetrahedra, edges with two equivalent F(3)Li3Fe2 square pyramids,  an edgeedge with one O(2)Li2Fe2 tetrahedra,  an edgeedge with one F(4)Li3Fe tetrahedra,  an edgeedge with one F(5)Li3Fe tetrahedra, and  an edgeedge with one F(9)Li3Fe tetrahedra. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(1), one Li(5), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded to one Li(3), one Li(4), one Li(6), and one Fe(4) atom to form FLi3Fe tetrahedra that share  a cornercorner with one F(6)Li3Fe2 square pyramid,  a cornercorner with one F(4)Li3Fe tetrahedra,  a cornercorner with one F(16)Li3Fe trigonal pyramid,  an edgeedge with one F(3)Li3Fe2 square pyramid,  an edgeedge with one F(6)Li3Fe2 square pyramid, and  an edgeedge with one F(5)Li3Fe tetrahedra. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(3), one Li(7), and one Fe(3) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(4), one Li(8), and one Fe(4) atom. In the twelfth F site, F(12) is bonded to one Li(5), one Li(7), one Li(8), and one Fe(3) atom to form distorted FLi3Fe tetrahedra that share  a cornercorner with one F(17)Li3Fe tetrahedra,  a cornercorner with one F(5)Li3Fe tetrahedra,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(16)Li3Fe trigonal pyramid. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(8), one Li(9), and one Fe(4) atom. In the fourteenth F site, F(14) is bonded in a trigonal planar geometry to one Li(11), one Li(6), and one Fe(4) atom. In the fifteenth F site, F(15) is bonded in a rectangular see-saw-like geometry to one Li(10), one Li(7), one Li(8), and one Fe(3) atom. In the sixteenth F site, F(16) is bonded to one Li(10), one Li(6), one Li(7), and one Fe(3) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(21)Li3Fe tetrahedra,  a cornercorner with one F(9)Li3Fe tetrahedra, corners with two equivalent F(17)Li3Fe tetrahedra,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(12)Li3Fe tetrahedra. In the seventeenth F site, F(17) is bonded to one Li(10), one Li(11), one Li(7), and one Fe(1) atom to form distorted FLi3Fe tetrahedra that share  a cornercorner with one F(18)Li4Fe square pyramid,  a cornercorner with one O(2)Li2Fe2 tetrahedra,  a cornercorner with one F(12)Li3Fe tetrahedra, corners with two equivalent F(16)Li3Fe trigonal pyramids,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(21)Li3Fe tetrahedra. In the eighteenth F site, F(18) is bonded to one Li(10), one Li(7), one Li(8), one Li(9), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FLi4Fe square pyramids. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(11), one Li(6), and one Fe(5) atom. In the twentieth F site, F(20) is bonded in a trigonal planar geometry to one Li(8), one Li(9), and one Fe(5) atom. In the twenty-first F site, F(21) is bonded to one Li(1), one Li(10), one Li(9), and one Fe(1) atom to form FLi3Fe tetrahedra that share  a cornercorner with one F(18)Li4Fe square pyramid,  a cornercorner with one F(4)Li3Fe tetrahedra,  a cornercorner with one F(16)Li3Fe trigonal pyramid,  an edgeedge with one F(18)Li4Fe square pyramid, and  an edgeedge with one F(17)Li3Fe tetrahedra. In the twenty-second F site, F(22) is bonded in a trigonal planar geometry to one Li(2), one Li(9), and one Fe(5) atom.