The structure described by Li2Fe3OF6 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(13), one F(2), and one F(8) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, and  a cornercorner with one Li(7)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-71°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(4), and one F(7) atom. In the third Li site, Li(3) is bonded to one F(23), one F(24), one F(3), and one F(6) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(12)OF5 octahedra,  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Li(5)F4 trigonal pyramid,  an edgeedge with one Fe(12)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the fourth Li site, Li(4) is bonded to one O(2), one F(10), one F(11), and one F(5) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(7)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-71°. In the fifth Li site, Li(5) is bonded to one F(12), one F(21), one F(23), and one F(9) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Fe(12)OF5 octahedra, corners with two equivalent Fe(7)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 63-75°. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(12), one F(15), and one F(19) atom. In the seventh Li site, Li(7) is bonded to one F(13), one F(14), one F(16), and one F(18) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(10)OF5 octahedra,  a cornercorner with one Fe(12)OF5 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(10)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the eighth Li site, Li(8) is bonded to one O(4), one F(17), one F(20), and one F(22) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(1)OF5 octahedra,  a cornercorner with one Fe(10)OF5 octahedra,  a cornercorner with one Fe(11)OF5 octahedra,  a cornercorner with one Fe(12)OF5 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(10)OF5 octahedra, and  an edgeedge with one Fe(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-74°. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(19), one F(2), one F(22), and one F(4) atom to form FeOF5 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(11)OF5 octahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one F(20), one F(22), one F(3), and one F(5) atom to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(12)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  a cornercorner with one Li(8)OF3 trigonal pyramid,  an edgeedge with one Fe(10)OF5 octahedra,  an edgeedge with one Fe(11)OF5 octahedra, and  an edgeedge with one Li(8)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-60°. In the third Fe site, Fe(3) is bonded to one F(13), one F(2), one F(21), one F(4), one F(7), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(12)OF5 octahedra, corners with two equivalent Fe(7)OF5 octahedra,  a cornercorner with one Li(7)F4 tetrahedra, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Li(5)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 13-64°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(11), one F(24), one F(3), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(12)OF5 octahedra,  an edgeedge with one Li(3)F4 tetrahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-55°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(10), one F(4), one F(5), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(7)OF5 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Fe(3)F6 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-60°. In the sixth Fe site, Fe(6) is bonded to one F(11), one F(13), one F(14), one F(16), one F(6), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(10)OF5 octahedra, and  an edgeedge with one Li(7)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the seventh Fe site, Fe(7) is bonded to one O(3), one F(10), one F(12), one F(15), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(5)O2F4 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid, corners with two equivalent Li(5)F4 trigonal pyramids, and  an edgeedge with one Fe(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(10), one F(14), and one F(17) atom. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one F(1), one F(12), one F(15), one F(19), one F(23), and one F(8) atom. In the tenth Fe site, Fe(10) is bonded to one O(4), one F(14), one F(16), one F(17), one F(18), and one F(20) atom to form distorted FeOF5 octahedra that share corners with two equivalent Fe(12)OF5 octahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid,  an edgeedge with one Fe(6)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(11)OF5 octahedra,  an edgeedge with one Li(7)F4 tetrahedra, and  an edgeedge with one Li(8)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-67°. In the eleventh Fe site, Fe(11) is bonded to one O(3), one F(15), one F(17), one F(19), one F(20), and one F(22) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(10)OF5 octahedra,  an edgeedge with one Fe(7)OF5 octahedra, and  an edgeedge with one Li(8)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the twelfth Fe site, Fe(12) is bonded to one O(4), one F(18), one F(21), one F(23), one F(24), and one F(3) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(10)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid, corners with two equivalent Li(5)F4 trigonal pyramids,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-67°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(4), one Fe(5), and one Fe(8) atom to form OLiFe3 tetrahedra that share  a cornercorner with one F(4)LiFe3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Fe(11), one Fe(7), and one Fe(8) atom. In the fourth O site, O(4) is bonded to one Li(8), one Fe(10), one Fe(12), and one Fe(2) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(23)Li2Fe2 tetrahedra,  a cornercorner with one F(20)LiFe3 trigonal pyramid, and  an edgeedge with one F(20)LiFe3 trigonal pyramid. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(9) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(13)Li2Fe2 tetrahedra,  a cornercorner with one F(4)LiFe3 trigonal pyramid, and  an edgeedge with one F(4)LiFe3 trigonal pyramid. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(12), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 tetrahedra,  a cornercorner with one F(13)Li2Fe2 tetrahedra,  a cornercorner with one F(2)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(2)Li2Fe2 trigonal pyramid. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(5), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(6), and one Fe(9) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(3), and one Fe(7) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(5), one Fe(7), and one Fe(8) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one Fe(6) atom. In the twelfth F site, F(12) is bonded to one Li(5), one Li(6), one Fe(7), and one Fe(9) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(15)LiFe3 tetrahedra, corners with two equivalent F(23)Li2Fe2 tetrahedra, and  an edgeedge with one F(15)LiFe3 tetrahedra. In the thirteenth F site, F(13) is bonded to one Li(1), one Li(7), one Fe(3), and one Fe(6) atom to form distorted FLi2Fe2 tetrahedra that share  a cornercorner with one F(4)LiFe3 trigonal pyramid and corners with two equivalent F(2)Li2Fe2 trigonal pyramids. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Fe(10), one Fe(6), and one Fe(8) atom. In the fifteenth F site, F(15) is bonded to one Li(6), one Fe(11), one Fe(7), and one Fe(9) atom to form distorted FLiFe3 tetrahedra that share  a cornercorner with one F(23)Li2Fe2 tetrahedra,  a cornercorner with one F(12)Li2Fe2 trigonal pyramid,  a cornercorner with one F(20)LiFe3 trigonal pyramid, and  an edgeedge with one F(12)Li2Fe2 trigonal pyramid. In the sixteenth F site, F(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(7), one Fe(10), and one Fe(6) atom. In the seventeenth F site, F(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Fe(10), one Fe(11), and one Fe(8) atom. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(10), and one Fe(12) atom. In the nineteenth F site, F(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Fe(1), one Fe(11), and one Fe(9) atom. In the twentieth F site, F(20) is bonded to one Li(8), one Fe(10), one Fe(11), and one Fe(2) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(15)LiFe3 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, and  an edgeedge with one O(4)LiFe3 trigonal pyramid. In the twenty-first F site, F(21) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(12), and one Fe(3) atom. In the twenty-second F site, F(22) is bonded in a 4-coordinate geometry to one Li(8), one Fe(1), one Fe(11), and one Fe(2) atom. In the twenty-third F site, F(23) is bonded to one Li(3), one Li(5), one Fe(12), and one Fe(9) atom to form distorted FLi2Fe2 tetrahedra that share  a cornercorner with one F(15)LiFe3 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, and corners with two equivalent F(12)Li2Fe2 trigonal pyramids. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(12), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Li2Fe3OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   10.661
_cell_length_c   11.915
_cell_angle_alpha   115.729
_cell_angle_beta   100.809
_cell_angle_gamma   90.405
_symmetry_Int_Tables_number   1
_cell_volume   570.769
_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  0.022  0.256  0.996  1.0
  Li  Li1  1  0.827  0.296  0.770  1.0
  Li  Li2  1  0.533  0.025  0.213  1.0
  Li  Li3  1  0.794  0.352  0.500  1.0
  Li  Li4  1  0.478  0.752  0.009  1.0
  Li  Li5  1  0.472  0.816  0.799  1.0
  Li  Li6  1  0.180  0.528  0.210  1.0
  Li  Li7  1  0.180  0.844  0.493  1.0
  Fe  Fe8  1  0.408  0.115  0.780  1.0
  Fe  Fe9  1  0.719  0.019  0.501  1.0
  Fe  Fe10  1  0.481  0.472  0.957  1.0
  Fe  Fe11  1  0.173  0.188  0.350  1.0
  Fe  Fe12  1  0.338  0.302  0.631  1.0
  Fe  Fe13  1  0.622  0.330  0.201  1.0
  Fe  Fe14  1  0.888  0.622  0.788  1.0
  Fe  Fe15  1  0.326  0.533  0.523  1.0
  Fe  Fe16  1  0.001  0.984  0.985  1.0
  Fe  Fe17  1  0.687  0.686  0.337  1.0
  Fe  Fe18  1  0.832  0.810  0.652  1.0
  Fe  Fe19  1  0.055  0.842  0.226  1.0
  O  O20  1  0.555  0.148  0.648  1.0
  O  O21  1  0.423  0.340  0.489  1.0
  O  O22  1  0.612  0.669  0.669  1.0
  O  O23  1  0.893  0.860  0.371  1.0
  F  F24  1  0.212  0.101  0.917  1.0
  F  F25  1  0.713  0.306  0.920  1.0
  F  F26  1  0.398  0.012  0.346  1.0
  F  F27  1  0.195  0.300  0.797  1.0
  F  F28  1  0.961  0.187  0.501  1.0
  F  F29  1  0.381  0.180  0.200  1.0
  F  F30  1  0.652  0.460  0.792  1.0
  F  F31  1  0.843  0.175  0.076  1.0
  F  F32  1  0.215  0.597  0.913  1.0
  F  F33  1  0.072  0.476  0.643  1.0
  F  F34  1  0.909  0.342  0.354  1.0
  F  F35  1  0.722  0.817  0.940  1.0
  F  F36  1  0.319  0.394  0.075  1.0
  F  F37  1  0.453  0.523  0.343  1.0
  F  F38  1  0.123  0.812  0.818  1.0
  F  F39  1  0.830  0.499  0.210  1.0
  F  F40  1  0.039  0.676  0.500  1.0
  F  F41  1  0.314  0.693  0.219  1.0
  F  F42  1  0.665  0.971  0.804  1.0
  F  F43  1  0.541  0.827  0.505  1.0
  F  F44  1  0.726  0.663  0.078  1.0
  F  F45  1  0.071  0.964  0.647  1.0
  F  F46  1  0.256  0.889  0.087  1.0
  F  F47  1  0.894  0.022  0.217  1.0
[/CIF]
.
The structure described by Li2Fe3OF6 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(13), one F(2), and one F(8) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, and  a cornercorner with one Li(7)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-71°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(4), and one F(7) atom. In the third Li site, Li(3) is bonded to one F(23), one F(24), one F(3), and one F(6) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(12)OF5 octahedra,  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Li(5)F4 trigonal pyramid,  an edgeedge with one Fe(12)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the fourth Li site, Li(4) is bonded to one O(2), one F(10), one F(11), and one F(5) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(7)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-71°. In the fifth Li site, Li(5) is bonded to one F(12), one F(21), one F(23), and one F(9) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Fe(12)OF5 octahedra, corners with two equivalent Fe(7)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 63-75°. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(12), one F(15), and one F(19) atom. In the seventh Li site, Li(7) is bonded to one F(13), one F(14), one F(16), and one F(18) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(10)OF5 octahedra,  a cornercorner with one Fe(12)OF5 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(10)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the eighth Li site, Li(8) is bonded to one O(4), one F(17), one F(20), and one F(22) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(1)OF5 octahedra,  a cornercorner with one Fe(10)OF5 octahedra,  a cornercorner with one Fe(11)OF5 octahedra,  a cornercorner with one Fe(12)OF5 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(10)OF5 octahedra, and  an edgeedge with one Fe(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-74°. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(19), one F(2), one F(22), and one F(4) atom to form FeOF5 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(11)OF5 octahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one F(20), one F(22), one F(3), and one F(5) atom to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(12)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  a cornercorner with one Li(8)OF3 trigonal pyramid,  an edgeedge with one Fe(10)OF5 octahedra,  an edgeedge with one Fe(11)OF5 octahedra, and  an edgeedge with one Li(8)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-60°. In the third Fe site, Fe(3) is bonded to one F(13), one F(2), one F(21), one F(4), one F(7), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Fe(6)F6 octahedra,  a cornercorner with one Fe(12)OF5 octahedra, corners with two equivalent Fe(7)OF5 octahedra,  a cornercorner with one Li(7)F4 tetrahedra, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Li(5)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 13-64°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(11), one F(24), one F(3), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(12)OF5 octahedra,  an edgeedge with one Li(3)F4 tetrahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-55°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(10), one F(4), one F(5), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(7)OF5 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Fe(3)F6 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-60°. In the sixth Fe site, Fe(6) is bonded to one F(11), one F(13), one F(14), one F(16), one F(6), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(10)OF5 octahedra, and  an edgeedge with one Li(7)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the seventh Fe site, Fe(7) is bonded to one O(3), one F(10), one F(12), one F(15), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(5)O2F4 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid, corners with two equivalent Li(5)F4 trigonal pyramids, and  an edgeedge with one Fe(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(10), one F(14), and one F(17) atom. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one F(1), one F(12), one F(15), one F(19), one F(23), and one F(8) atom. In the tenth Fe site, Fe(10) is bonded to one O(4), one F(14), one F(16), one F(17), one F(18), and one F(20) atom to form distorted FeOF5 octahedra that share corners with two equivalent Fe(12)OF5 octahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid,  an edgeedge with one Fe(6)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(11)OF5 octahedra,  an edgeedge with one Li(7)F4 tetrahedra, and  an edgeedge with one Li(8)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-67°. In the eleventh Fe site, Fe(11) is bonded to one O(3), one F(15), one F(17), one F(19), one F(20), and one F(22) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(10)OF5 octahedra,  an edgeedge with one Fe(7)OF5 octahedra, and  an edgeedge with one Li(8)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the twelfth Fe site, Fe(12) is bonded to one O(4), one F(18), one F(21), one F(23), one F(24), and one F(3) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(10)OF5 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)OF3 trigonal pyramid, corners with two equivalent Li(5)F4 trigonal pyramids,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-67°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(4), one Fe(5), and one Fe(8) atom to form OLiFe3 tetrahedra that share  a cornercorner with one F(4)LiFe3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Fe(11), one Fe(7), and one Fe(8) atom. In the fourth O site, O(4) is bonded to one Li(8), one Fe(10), one Fe(12), and one Fe(2) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(23)Li2Fe2 tetrahedra,  a cornercorner with one F(20)LiFe3 trigonal pyramid, and  an edgeedge with one F(20)LiFe3 trigonal pyramid. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(9) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(13)Li2Fe2 tetrahedra,  a cornercorner with one F(4)LiFe3 trigonal pyramid, and  an edgeedge with one F(4)LiFe3 trigonal pyramid. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(12), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 tetrahedra,  a cornercorner with one F(13)Li2Fe2 tetrahedra,  a cornercorner with one F(2)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(2)Li2Fe2 trigonal pyramid. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(5), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(6), and one Fe(9) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(3), and one Fe(7) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(5), one Fe(7), and one Fe(8) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one Fe(6) atom. In the twelfth F site, F(12) is bonded to one Li(5), one Li(6), one Fe(7), and one Fe(9) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(15)LiFe3 tetrahedra, corners with two equivalent F(23)Li2Fe2 tetrahedra, and  an edgeedge with one F(15)LiFe3 tetrahedra. In the thirteenth F site, F(13) is bonded to one Li(1), one Li(7), one Fe(3), and one Fe(6) atom to form distorted FLi2Fe2 tetrahedra that share  a cornercorner with one F(4)LiFe3 trigonal pyramid and corners with two equivalent F(2)Li2Fe2 trigonal pyramids. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Fe(10), one Fe(6), and one Fe(8) atom. In the fifteenth F site, F(15) is bonded to one Li(6), one Fe(11), one Fe(7), and one Fe(9) atom to form distorted FLiFe3 tetrahedra that share  a cornercorner with one F(23)Li2Fe2 tetrahedra,  a cornercorner with one F(12)Li2Fe2 trigonal pyramid,  a cornercorner with one F(20)LiFe3 trigonal pyramid, and  an edgeedge with one F(12)Li2Fe2 trigonal pyramid. In the sixteenth F site, F(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(7), one Fe(10), and one Fe(6) atom. In the seventeenth F site, F(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Fe(10), one Fe(11), and one Fe(8) atom. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(10), and one Fe(12) atom. In the nineteenth F site, F(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Fe(1), one Fe(11), and one Fe(9) atom. In the twentieth F site, F(20) is bonded to one Li(8), one Fe(10), one Fe(11), and one Fe(2) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(15)LiFe3 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, and  an edgeedge with one O(4)LiFe3 trigonal pyramid. In the twenty-first F site, F(21) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(12), and one Fe(3) atom. In the twenty-second F site, F(22) is bonded in a 4-coordinate geometry to one Li(8), one Fe(1), one Fe(11), and one Fe(2) atom. In the twenty-third F site, F(23) is bonded to one Li(3), one Li(5), one Fe(12), and one Fe(9) atom to form distorted FLi2Fe2 tetrahedra that share  a cornercorner with one F(15)LiFe3 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, and corners with two equivalent F(12)Li2Fe2 trigonal pyramids. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(12), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Li2Fe3OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   10.661
_cell_length_c   11.915
_cell_angle_alpha   115.729
_cell_angle_beta   100.809
_cell_angle_gamma   90.405
_symmetry_Int_Tables_number   1
_cell_volume   570.769
_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  0.022  0.256  0.996  1.0
  Li  Li1  1  0.827  0.296  0.770  1.0
  Li  Li2  1  0.533  0.025  0.213  1.0
  Li  Li3  1  0.794  0.352  0.500  1.0
  Li  Li4  1  0.478  0.752  0.009  1.0
  Li  Li5  1  0.472  0.816  0.799  1.0
  Li  Li6  1  0.180  0.528  0.210  1.0
  Li  Li7  1  0.180  0.844  0.493  1.0
  Fe  Fe8  1  0.408  0.115  0.780  1.0
  Fe  Fe9  1  0.719  0.019  0.501  1.0
  Fe  Fe10  1  0.481  0.472  0.957  1.0
  Fe  Fe11  1  0.173  0.188  0.350  1.0
  Fe  Fe12  1  0.338  0.302  0.631  1.0
  Fe  Fe13  1  0.622  0.330  0.201  1.0
  Fe  Fe14  1  0.888  0.622  0.788  1.0
  Fe  Fe15  1  0.326  0.533  0.523  1.0
  Fe  Fe16  1  0.001  0.984  0.985  1.0
  Fe  Fe17  1  0.687  0.686  0.337  1.0
  Fe  Fe18  1  0.832  0.810  0.652  1.0
  Fe  Fe19  1  0.055  0.842  0.226  1.0
  O  O20  1  0.555  0.148  0.648  1.0
  O  O21  1  0.423  0.340  0.489  1.0
  O  O22  1  0.612  0.669  0.669  1.0
  O  O23  1  0.893  0.860  0.371  1.0
  F  F24  1  0.212  0.101  0.917  1.0
  F  F25  1  0.713  0.306  0.920  1.0
  F  F26  1  0.398  0.012  0.346  1.0
  F  F27  1  0.195  0.300  0.797  1.0
  F  F28  1  0.961  0.187  0.501  1.0
  F  F29  1  0.381  0.180  0.200  1.0
  F  F30  1  0.652  0.460  0.792  1.0
  F  F31  1  0.843  0.175  0.076  1.0
  F  F32  1  0.215  0.597  0.913  1.0
  F  F33  1  0.072  0.476  0.643  1.0
  F  F34  1  0.909  0.342  0.354  1.0
  F  F35  1  0.722  0.817  0.940  1.0
  F  F36  1  0.319  0.394  0.075  1.0
  F  F37  1  0.453  0.523  0.343  1.0
  F  F38  1  0.123  0.812  0.818  1.0
  F  F39  1  0.830  0.499  0.210  1.0
  F  F40  1  0.039  0.676  0.500  1.0
  F  F41  1  0.314  0.693  0.219  1.0
  F  F42  1  0.665  0.971  0.804  1.0
  F  F43  1  0.541  0.827  0.505  1.0
  F  F44  1  0.726  0.663  0.078  1.0
  F  F45  1  0.071  0.964  0.647  1.0
  F  F46  1  0.256  0.889  0.087  1.0
  F  F47  1  0.894  0.022  0.217  1.0
[/CIF]
.