The material described by LiFe2OF3 is Spinel-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 to one O(3), one F(1), one F(11), one F(2), one F(8), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one F(10), one F(12), one F(3), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Fe(4)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Fe(6)OF5 octahedra. In the third Li site, Li(3) is bonded to one F(10), one F(11), one F(12), one F(5), one F(6), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Fe(7)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Li(4)F6 octahedra. In the fourth Li site, Li(4) is bonded to one F(11), one F(12), one F(5), one F(6), one F(7), and one F(8) atom to form LiF6 octahedra that share  a cornercorner with one Fe(7)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Li(3)F6 octahedra. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(3), and one F(4) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(4)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(4)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one F(11), one F(3), and one F(5) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, and corners with two equivalent Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the fourth Fe site, Fe(4) is bonded to one O(3), one F(12), one F(2), and one F(6) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(6)OF5 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(1)OF5 octahedra, and corners with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one F(2), one F(5), one F(8), and one F(9) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(4)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(4), one F(1), one F(10), and one F(7) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(5)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, and corners with two equivalent Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the eighth Fe site, Fe(8) is bonded to one O(1), one F(4), one F(8), and one F(9) atom to form distorted FeOF3 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Fe(6)OF5 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, and corners with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-69°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(8) atom to form OLiFe3 tetrahedra that share  a cornercorner with one O(3)LiFe3 tetrahedra and corners with two equivalent O(4)Fe4 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLiFe3 tetrahedra that share  a cornercorner with one O(1)LiFe3 tetrahedra,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(4)Fe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(7) atom to form distorted OFe4 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(3)LiFe3 tetrahedra. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(7) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(6), and one Fe(8) atom. In the fifth F site, F(5) is bonded to one Li(3), one Li(4), one Fe(3), and one Fe(5) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(4)Fe4 tetrahedra and  a cornercorner with one O(3)LiFe3 tetrahedra. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(4), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(5), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(5), and one Fe(8) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(6), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Fe(3) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   6.278
_cell_length_c   8.627
_cell_angle_alpha   91.056
_cell_angle_beta   90.040
_cell_angle_gamma   90.197
_symmetry_Int_Tables_number   1
_cell_volume   337.338
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.752  0.993  0.982  1.0
  Li  Li1  1  0.269  0.989  0.506  1.0
  Li  Li2  1  0.498  0.254  0.748  1.0
  Li  Li3  1  0.001  0.259  0.746  1.0
  Fe  Fe4  1  0.006  0.751  0.236  1.0
  Fe  Fe5  1  0.507  0.746  0.272  1.0
  Fe  Fe6  1  0.731  0.760  0.639  1.0
  Fe  Fe7  1  0.214  0.776  0.873  1.0
  Fe  Fe8  1  0.753  0.506  0.999  1.0
  Fe  Fe9  1  0.262  0.507  0.510  1.0
  Fe  Fe10  1  0.747  0.288  0.370  1.0
  Fe  Fe11  1  0.244  0.179  0.121  1.0
  O  O12  1  0.262  0.947  0.259  1.0
  O  O13  1  0.475  0.734  0.516  1.0
  O  O14  1  0.961  0.752  0.994  1.0
  O  O15  1  0.754  0.540  0.246  1.0
  F  F16  1  0.761  0.008  0.248  1.0
  F  F17  1  0.511  0.759  0.986  1.0
  F  F18  1  0.014  0.753  0.510  1.0
  F  F19  1  0.253  0.478  0.239  1.0
  F  F20  1  0.747  0.468  0.751  1.0
  F  F21  1  0.248  0.478  0.756  1.0
  F  F22  1  0.027  0.274  0.504  1.0
  F  F23  1  0.982  0.240  0.989  1.0
  F  F24  1  0.523  0.246  0.992  1.0
  F  F25  1  0.489  0.241  0.509  1.0
  F  F26  1  0.759  0.036  0.752  1.0
  F  F27  1  0.249  0.039  0.747  1.0
[/CIF]
.
The material described by LiFe2OF3 is Spinel-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 to one O(3), one F(1), one F(11), one F(2), one F(8), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one F(10), one F(12), one F(3), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Fe(4)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Fe(6)OF5 octahedra. In the third Li site, Li(3) is bonded to one F(10), one F(11), one F(12), one F(5), one F(6), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Fe(7)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Li(4)F6 octahedra. In the fourth Li site, Li(4) is bonded to one F(11), one F(12), one F(5), one F(6), one F(7), and one F(8) atom to form LiF6 octahedra that share  a cornercorner with one Fe(7)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Li(3)F6 octahedra. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(3), and one F(4) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(4)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(4)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)OF5 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one F(11), one F(3), and one F(5) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, and corners with two equivalent Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the fourth Fe site, Fe(4) is bonded to one O(3), one F(12), one F(2), and one F(6) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(6)OF5 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(1)OF5 octahedra, and corners with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one F(2), one F(5), one F(8), and one F(9) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(3)OF3 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(4)OF3 tetrahedra, corners with two equivalent Fe(8)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(4)OF3 tetrahedra,  a cornercorner with one Fe(8)OF3 tetrahedra, corners with two equivalent Fe(3)OF3 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(4), one F(1), one F(10), and one F(7) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(5)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, and corners with two equivalent Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the eighth Fe site, Fe(8) is bonded to one O(1), one F(4), one F(8), and one F(9) atom to form distorted FeOF3 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Fe(6)OF5 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, and corners with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-69°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(8) atom to form OLiFe3 tetrahedra that share  a cornercorner with one O(3)LiFe3 tetrahedra and corners with two equivalent O(4)Fe4 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLiFe3 tetrahedra that share  a cornercorner with one O(1)LiFe3 tetrahedra,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(4)Fe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(7) atom to form distorted OFe4 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(3)LiFe3 tetrahedra. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(7) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(6), and one Fe(8) atom. In the fifth F site, F(5) is bonded to one Li(3), one Li(4), one Fe(3), and one Fe(5) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(4)Fe4 tetrahedra and  a cornercorner with one O(3)LiFe3 tetrahedra. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(4), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(5), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(5), and one Fe(8) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(6), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Fe(3) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   6.278
_cell_length_c   8.627
_cell_angle_alpha   91.056
_cell_angle_beta   90.040
_cell_angle_gamma   90.197
_symmetry_Int_Tables_number   1
_cell_volume   337.338
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.752  0.993  0.982  1.0
  Li  Li1  1  0.269  0.989  0.506  1.0
  Li  Li2  1  0.498  0.254  0.748  1.0
  Li  Li3  1  0.001  0.259  0.746  1.0
  Fe  Fe4  1  0.006  0.751  0.236  1.0
  Fe  Fe5  1  0.507  0.746  0.272  1.0
  Fe  Fe6  1  0.731  0.760  0.639  1.0
  Fe  Fe7  1  0.214  0.776  0.873  1.0
  Fe  Fe8  1  0.753  0.506  0.999  1.0
  Fe  Fe9  1  0.262  0.507  0.510  1.0
  Fe  Fe10  1  0.747  0.288  0.370  1.0
  Fe  Fe11  1  0.244  0.179  0.121  1.0
  O  O12  1  0.262  0.947  0.259  1.0
  O  O13  1  0.475  0.734  0.516  1.0
  O  O14  1  0.961  0.752  0.994  1.0
  O  O15  1  0.754  0.540  0.246  1.0
  F  F16  1  0.761  0.008  0.248  1.0
  F  F17  1  0.511  0.759  0.986  1.0
  F  F18  1  0.014  0.753  0.510  1.0
  F  F19  1  0.253  0.478  0.239  1.0
  F  F20  1  0.747  0.468  0.751  1.0
  F  F21  1  0.248  0.478  0.756  1.0
  F  F22  1  0.027  0.274  0.504  1.0
  F  F23  1  0.982  0.240  0.989  1.0
  F  F24  1  0.523  0.246  0.992  1.0
  F  F25  1  0.489  0.241  0.509  1.0
  F  F26  1  0.759  0.036  0.752  1.0
  F  F27  1  0.249  0.039  0.747  1.0
[/CIF]
.