The crystal structure described by LiFe4OF7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one F(7), and two equivalent F(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(5), one F(7), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), one F(6), one F(7), and two equivalent F(2) atoms to form distorted FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the third Fe site, Fe(3) is bonded to one F(1), one F(3), one F(4), one F(7), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-60°. O(1) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid and  an edgeedge with one F(7)LiFe3 trigonal pyramid. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Fe(4), and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the seventh F site, F(7) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid and  an edgeedge with one O(1)LiFe3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiFe4OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   8.091
_cell_length_c   8.091
_cell_angle_alpha   74.892
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.296
_cell_formula_units_Z   2
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  0.002  0.870  0.105  1.0
  Li  Li1  1  0.502  0.130  0.895  1.0
  Fe  Fe2  1  0.963  0.548  0.315  1.0
  Fe  Fe3  1  0.514  0.899  0.227  1.0
  Fe  Fe4  1  0.496  0.194  0.421  1.0
  Fe  Fe5  1  0.463  0.452  0.685  1.0
  Fe  Fe6  1  0.014  0.101  0.773  1.0
  Fe  Fe7  1  0.996  0.806  0.579  1.0
  Fe  Fe8  1  0.523  0.682  0.961  1.0
  Fe  Fe9  1  0.023  0.318  0.039  1.0
  O  O10  1  0.714  0.716  0.167  1.0
  O  O11  1  0.214  0.284  0.833  1.0
  F  F12  1  0.805  0.316  0.273  1.0
  F  F13  1  0.806  0.082  0.031  1.0
  F  F14  1  0.780  0.585  0.550  1.0
  F  F15  1  0.825  0.866  0.797  1.0
  F  F16  1  0.696  0.464  0.910  1.0
  F  F17  1  0.704  0.956  0.434  1.0
  F  F18  1  0.664  0.216  0.658  1.0
  F  F19  1  0.305  0.684  0.727  1.0
  F  F20  1  0.306  0.918  0.969  1.0
  F  F21  1  0.280  0.415  0.450  1.0
  F  F22  1  0.325  0.134  0.203  1.0
  F  F23  1  0.196  0.536  0.090  1.0
  F  F24  1  0.204  0.044  0.566  1.0
  F  F25  1  0.164  0.784  0.342  1.0
[/CIF]
.
The crystal structure described by LiFe4OF7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one F(7), and two equivalent F(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(5), one F(7), and two equivalent F(3) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the second Fe site, Fe(2) is bonded to one O(1), one F(4), one F(6), one F(7), and two equivalent F(2) atoms to form distorted FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the third Fe site, Fe(3) is bonded to one F(1), one F(3), one F(4), one F(7), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-60°. O(1) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid and  an edgeedge with one F(7)LiFe3 trigonal pyramid. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Fe(4), and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the seventh F site, F(7) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid and  an edgeedge with one O(1)LiFe3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiFe4OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   8.091
_cell_length_c   8.091
_cell_angle_alpha   74.892
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.296
_cell_formula_units_Z   2
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  0.002  0.870  0.105  1.0
  Li  Li1  1  0.502  0.130  0.895  1.0
  Fe  Fe2  1  0.963  0.548  0.315  1.0
  Fe  Fe3  1  0.514  0.899  0.227  1.0
  Fe  Fe4  1  0.496  0.194  0.421  1.0
  Fe  Fe5  1  0.463  0.452  0.685  1.0
  Fe  Fe6  1  0.014  0.101  0.773  1.0
  Fe  Fe7  1  0.996  0.806  0.579  1.0
  Fe  Fe8  1  0.523  0.682  0.961  1.0
  Fe  Fe9  1  0.023  0.318  0.039  1.0
  O  O10  1  0.714  0.716  0.167  1.0
  O  O11  1  0.214  0.284  0.833  1.0
  F  F12  1  0.805  0.316  0.273  1.0
  F  F13  1  0.806  0.082  0.031  1.0
  F  F14  1  0.780  0.585  0.550  1.0
  F  F15  1  0.825  0.866  0.797  1.0
  F  F16  1  0.696  0.464  0.910  1.0
  F  F17  1  0.704  0.956  0.434  1.0
  F  F18  1  0.664  0.216  0.658  1.0
  F  F19  1  0.305  0.684  0.727  1.0
  F  F20  1  0.306  0.918  0.969  1.0
  F  F21  1  0.280  0.415  0.450  1.0
  F  F22  1  0.325  0.134  0.203  1.0
  F  F23  1  0.196  0.536  0.090  1.0
  F  F24  1  0.204  0.044  0.566  1.0
  F  F25  1  0.164  0.784  0.342  1.0
[/CIF]
.