The material described by LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra,  a faceface with one Fe(6)O2F4 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_LiFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.757
_cell_length_b   5.667
_cell_length_c   5.780
_cell_angle_alpha   69.995
_cell_angle_beta   67.017
_cell_angle_gamma   68.650
_symmetry_Int_Tables_number   1
_cell_volume   211.840
_cell_formula_units_Z   1
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  0.176  0.327  0.831  1.0
  Fe  Fe1  1  0.840  0.628  0.658  1.0
  Fe  Fe2  1  0.670  0.343  0.309  1.0
  Fe  Fe3  1  0.340  0.717  0.641  1.0
  Fe  Fe4  1  0.148  0.331  0.356  1.0
  Fe  Fe5  1  0.513  0.969  0.017  1.0
  Fe  Fe6  1  0.993  0.963  0.009  1.0
  O  O7  1  0.331  0.987  0.345  1.0
  O  O8  1  0.666  0.628  0.015  1.0
  O  O9  1  0.002  0.266  0.720  1.0
  O  O10  1  0.010  0.694  0.304  1.0
  F  F11  1  0.675  0.045  0.626  1.0
  F  F12  1  0.345  0.390  0.949  1.0
  F  F13  1  0.311  0.946  0.879  1.0
  F  F14  1  0.982  0.245  0.203  1.0
  F  F15  1  0.637  0.573  0.554  1.0
  F  F16  1  0.045  0.713  0.779  1.0
  F  F17  1  0.361  0.420  0.472  1.0
  F  F18  1  0.693  0.085  0.104  1.0
[/CIF]
.
The material described by LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra,  a faceface with one Fe(6)O2F4 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_LiFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.757
_cell_length_b   5.667
_cell_length_c   5.780
_cell_angle_alpha   69.995
_cell_angle_beta   67.017
_cell_angle_gamma   68.650
_symmetry_Int_Tables_number   1
_cell_volume   211.840
_cell_formula_units_Z   1
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  0.176  0.327  0.831  1.0
  Fe  Fe1  1  0.840  0.628  0.658  1.0
  Fe  Fe2  1  0.670  0.343  0.309  1.0
  Fe  Fe3  1  0.340  0.717  0.641  1.0
  Fe  Fe4  1  0.148  0.331  0.356  1.0
  Fe  Fe5  1  0.513  0.969  0.017  1.0
  Fe  Fe6  1  0.993  0.963  0.009  1.0
  O  O7  1  0.331  0.987  0.345  1.0
  O  O8  1  0.666  0.628  0.015  1.0
  O  O9  1  0.002  0.266  0.720  1.0
  O  O10  1  0.010  0.694  0.304  1.0
  F  F11  1  0.675  0.045  0.626  1.0
  F  F12  1  0.345  0.390  0.949  1.0
  F  F13  1  0.311  0.946  0.879  1.0
  F  F14  1  0.982  0.245  0.203  1.0
  F  F15  1  0.637  0.573  0.554  1.0
  F  F16  1  0.045  0.713  0.779  1.0
  F  F17  1  0.361  0.420  0.472  1.0
  F  F18  1  0.693  0.085  0.104  1.0
[/CIF]
.