LiFeOF2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(8) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one Fe(4)O3F3 octahedra, corners with two equivalent Li(4)OF5 octahedra, corners with three equivalent Fe(1)OF5 octahedra, edges with two equivalent Fe(3)O3F3 octahedra, and  a faceface with one Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-70°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(3), one F(5), one F(6), and one F(7) atom. In the fourth Li site, Li(4) is bonded to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(8) atom to form distorted LiOF5 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and  a faceface with one Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(3)O3F3 octahedra, corners with three equivalent Li(2)O2F4 octahedra,  an edgeedge with one Fe(4)O3F3 octahedra, and edges with two equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one F(3), one F(5), and one F(8) atom. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one F(1), one F(3), and one F(8) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with three equivalent Li(4)OF5 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(3), one F(5), and one F(7) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form OLi2Fe2 trigonal pyramids that share  a cornercorner with one F(1)Li2Fe2 trigonal pyramid,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids, corners with two equivalent F(4)Li3Fe trigonal pyramids, corners with three equivalent F(6)Li3Fe trigonal pyramids, and  an edgeedge with one F(5)Li2Fe2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form distorted OLi2Fe2 trigonal pyramids that share  a cornercorner with one F(1)Li2Fe2 trigonal pyramid,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid,  a cornercorner with one F(6)Li3Fe trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids,  an edgeedge with one F(1)Li2Fe2 trigonal pyramid,  an edgeedge with one F(4)Li3Fe trigonal pyramid, and edges with two equivalent F(8)Li2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Fe(3) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe2 trigonal pyramid,  a cornercorner with one O(2)Li2Fe2 trigonal pyramid,  a cornercorner with one F(4)Li3Fe trigonal pyramid, corners with three equivalent F(8)Li2Fe2 trigonal pyramids, corners with three equivalent F(2)Li3Fe trigonal pyramids,  an edgeedge with one O(2)Li2Fe2 trigonal pyramid,  an edgeedge with one F(4)Li3Fe trigonal pyramid, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(5)Li2Fe2 trigonal pyramid,  a cornercorner with one F(6)Li3Fe trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids, corners with two equivalent O(2)Li2Fe2 trigonal pyramids, corners with two equivalent F(8)Li2Fe2 trigonal pyramids, corners with three equivalent F(1)Li2Fe2 trigonal pyramids,  an edgeedge with one F(6)Li3Fe trigonal pyramid, and edges with two equivalent F(4)Li3Fe trigonal pyramids. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(1)Li2Fe2 trigonal pyramid,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids, corners with two equivalent F(8)Li2Fe2 trigonal pyramids, corners with three equivalent F(6)Li3Fe trigonal pyramids,  an edgeedge with one O(2)Li2Fe2 trigonal pyramid,  an edgeedge with one F(1)Li2Fe2 trigonal pyramid, and edges with two equivalent F(2)Li3Fe trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe2 trigonal pyramid,  a cornercorner with one O(2)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid,  a cornercorner with one F(2)Li3Fe trigonal pyramid,  a cornercorner with one F(4)Li3Fe trigonal pyramid,  an edgeedge with one O(1)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(1), one Li(3), one Li(4), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one O(2)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid,  a cornercorner with one F(2)Li3Fe trigonal pyramid, corners with three equivalent O(1)Li2Fe2 trigonal pyramids, corners with three equivalent F(4)Li3Fe trigonal pyramids,  an edgeedge with one F(1)Li2Fe2 trigonal pyramid,  an edgeedge with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(2)Li3Fe trigonal pyramid. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(5)Li2Fe2 trigonal pyramid,  a cornercorner with one F(6)Li3Fe trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids, corners with two equivalent F(4)Li3Fe trigonal pyramids, corners with three equivalent F(1)Li2Fe2 trigonal pyramids, and edges with two equivalent O(2)Li2Fe2 trigonal pyramids.
LiFeOF2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-F(2) bond length is 2.13 Å. The Li(1)-F(4) bond length is 1.96 Å. The Li(1)-F(5) bond length is 2.08 Å. The Li(1)-F(6) bond length is 2.32 Å. The Li(1)-F(7) bond length is 2.29 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(8) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one Fe(4)O3F3 octahedra, corners with two equivalent Li(4)OF5 octahedra, corners with three equivalent Fe(1)OF5 octahedra, edges with two equivalent Fe(3)O3F3 octahedra, and  a faceface with one Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-70°. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.29 Å. The Li(2)-F(1) bond length is 2.18 Å. The Li(2)-F(2) bond length is 2.04 Å. The Li(2)-F(4) bond length is 2.27 Å. The Li(2)-F(8) bond length is 1.99 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(3), one F(5), one F(6), and one F(7) atom. The Li(3)-O(1) bond length is 2.09 Å. The Li(3)-F(3) bond length is 2.12 Å. The Li(3)-F(5) bond length is 2.20 Å. The Li(3)-F(6) bond length is 1.91 Å. The Li(3)-F(7) bond length is 1.98 Å. In the fourth Li site, Li(4) is bonded to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(8) atom to form distorted LiOF5 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and  a faceface with one Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. The Li(4)-O(2) bond length is 2.17 Å. The Li(4)-F(1) bond length is 2.38 Å. The Li(4)-F(2) bond length is 1.94 Å. The Li(4)-F(4) bond length is 2.07 Å. The Li(4)-F(6) bond length is 1.97 Å. The Li(4)-F(8) bond length is 2.07 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(2), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(3)O3F3 octahedra, corners with three equivalent Li(2)O2F4 octahedra,  an edgeedge with one Fe(4)O3F3 octahedra, and edges with two equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Fe(1)-O(1) bond length is 1.88 Å. The Fe(1)-F(1) bond length is 2.02 Å. The Fe(1)-F(2) bond length is 2.04 Å. The Fe(1)-F(4) bond length is 1.97 Å. The Fe(1)-F(6) bond length is 2.00 Å. The Fe(1)-F(7) bond length is 2.06 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one F(3), one F(5), and one F(8) atom. The Fe(2)-O(2) bond length is 1.86 Å. The Fe(2)-O(3) bond length is 2.01 Å. The Fe(2)-O(4) bond length is 1.96 Å. The Fe(2)-F(3) bond length is 2.53 Å. The Fe(2)-F(5) bond length is 2.02 Å. The Fe(2)-F(8) bond length is 2.05 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one F(1), one F(3), and one F(8) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with three equivalent Li(4)OF5 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. The Fe(3)-O(2) bond length is 1.91 Å. The Fe(3)-O(3) bond length is 1.99 Å. The Fe(3)-O(4) bond length is 1.93 Å. The Fe(3)-F(1) bond length is 2.05 Å. The Fe(3)-F(3) bond length is 2.17 Å. The Fe(3)-F(8) bond length is 2.23 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(3), one F(5), and one F(7) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. The Fe(4)-O(1) bond length is 1.95 Å. The Fe(4)-O(3) bond length is 1.97 Å. The Fe(4)-O(4) bond length is 1.99 Å. The Fe(4)-F(3) bond length is 2.01 Å. The Fe(4)-F(5) bond length is 2.14 Å. The Fe(4)-F(7) bond length is 2.11 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form OLi2Fe2 trigonal pyramids that share  a cornercorner with one F(1)Li2Fe2 trigonal pyramid,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids, corners with two equivalent F(4)Li3Fe trigonal pyramids, corners with three equivalent F(6)Li3Fe trigonal pyramids, and  an edgeedge with one F(5)Li2Fe2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form distorted OLi2Fe2 trigonal pyramids that share  a cornercorner with one F(1)Li2Fe2 trigonal pyramid,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid,  a cornercorner with one F(6)Li3Fe trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids,  an edgeedge with one F(1)Li2Fe2 trigonal pyramid,  an edgeedge with one F(4)Li3Fe trigonal pyramid, and edges with two equivalent F(8)Li2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Fe(3) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe2 trigonal pyramid,  a cornercorner with one O(2)Li2Fe2 trigonal pyramid,  a cornercorner with one F(4)Li3Fe trigonal pyramid, corners with three equivalent F(8)Li2Fe2 trigonal pyramids, corners with three equivalent F(2)Li3Fe trigonal pyramids,  an edgeedge with one O(2)Li2Fe2 trigonal pyramid,  an edgeedge with one F(4)Li3Fe trigonal pyramid, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(5)Li2Fe2 trigonal pyramid,  a cornercorner with one F(6)Li3Fe trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids, corners with two equivalent O(2)Li2Fe2 trigonal pyramids, corners with two equivalent F(8)Li2Fe2 trigonal pyramids, corners with three equivalent F(1)Li2Fe2 trigonal pyramids,  an edgeedge with one F(6)Li3Fe trigonal pyramid, and edges with two equivalent F(4)Li3Fe trigonal pyramids. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(1)Li2Fe2 trigonal pyramid,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids, corners with two equivalent F(8)Li2Fe2 trigonal pyramids, corners with three equivalent F(6)Li3Fe trigonal pyramids,  an edgeedge with one O(2)Li2Fe2 trigonal pyramid,  an edgeedge with one F(1)Li2Fe2 trigonal pyramid, and edges with two equivalent F(2)Li3Fe trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe2 trigonal pyramid,  a cornercorner with one O(2)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid,  a cornercorner with one F(2)Li3Fe trigonal pyramid,  a cornercorner with one F(4)Li3Fe trigonal pyramid,  an edgeedge with one O(1)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(1), one Li(3), one Li(4), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one O(2)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid,  a cornercorner with one F(2)Li3Fe trigonal pyramid, corners with three equivalent O(1)Li2Fe2 trigonal pyramids, corners with three equivalent F(4)Li3Fe trigonal pyramids,  an edgeedge with one F(1)Li2Fe2 trigonal pyramid,  an edgeedge with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(2)Li3Fe trigonal pyramid. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(5)Li2Fe2 trigonal pyramid,  a cornercorner with one F(6)Li3Fe trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids, corners with two equivalent F(4)Li3Fe trigonal pyramids, corners with three equivalent F(1)Li2Fe2 trigonal pyramids, and edges with two equivalent O(2)Li2Fe2 trigonal pyramids.