The material structure described by LiFe2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form distorted LiOF3 tetrahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)OF5 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form distorted FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and  an edgeedge with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. There are two 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), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing FLiFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.020
_cell_length_b   6.164
_cell_length_c   10.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.375
_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  0.447  0.750  0.592  1.0
  Li  Li1  1  0.053  0.750  0.092  1.0
  Li  Li2  1  0.947  0.250  0.908  1.0
  Li  Li3  1  0.553  0.250  0.408  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.544  0.250  0.711  1.0
  Fe  Fe7  1  0.956  0.250  0.211  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.044  0.750  0.789  1.0
  Fe  Fe11  1  0.456  0.750  0.289  1.0
  O  O12  1  0.231  0.750  0.440  1.0
  O  O13  1  0.269  0.750  0.940  1.0
  O  O14  1  0.731  0.250  0.060  1.0
  O  O15  1  0.769  0.250  0.560  1.0
  F  F16  1  0.268  0.990  0.668  1.0
  F  F17  1  0.268  0.510  0.668  1.0
  F  F18  1  0.312  0.250  0.882  1.0
  F  F19  1  0.188  0.250  0.382  1.0
  F  F20  1  0.232  0.990  0.168  1.0
  F  F21  1  0.232  0.510  0.168  1.0
  F  F22  1  0.768  0.490  0.832  1.0
  F  F23  1  0.768  0.010  0.832  1.0
  F  F24  1  0.812  0.750  0.618  1.0
  F  F25  1  0.688  0.750  0.118  1.0
  F  F26  1  0.732  0.490  0.332  1.0
  F  F27  1  0.732  0.010  0.332  1.0
[/CIF]
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The material structure described by LiFe2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form distorted LiOF3 tetrahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)OF5 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form distorted FeOF5 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and  an edgeedge with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. There are two 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), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing FLiFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.020
_cell_length_b   6.164
_cell_length_c   10.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.375
_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  0.447  0.750  0.592  1.0
  Li  Li1  1  0.053  0.750  0.092  1.0
  Li  Li2  1  0.947  0.250  0.908  1.0
  Li  Li3  1  0.553  0.250  0.408  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.544  0.250  0.711  1.0
  Fe  Fe7  1  0.956  0.250  0.211  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.044  0.750  0.789  1.0
  Fe  Fe11  1  0.456  0.750  0.289  1.0
  O  O12  1  0.231  0.750  0.440  1.0
  O  O13  1  0.269  0.750  0.940  1.0
  O  O14  1  0.731  0.250  0.060  1.0
  O  O15  1  0.769  0.250  0.560  1.0
  F  F16  1  0.268  0.990  0.668  1.0
  F  F17  1  0.268  0.510  0.668  1.0
  F  F18  1  0.312  0.250  0.882  1.0
  F  F19  1  0.188  0.250  0.382  1.0
  F  F20  1  0.232  0.990  0.168  1.0
  F  F21  1  0.232  0.510  0.168  1.0
  F  F22  1  0.768  0.490  0.832  1.0
  F  F23  1  0.768  0.010  0.832  1.0
  F  F24  1  0.812  0.750  0.618  1.0
  F  F25  1  0.688  0.750  0.118  1.0
  F  F26  1  0.732  0.490  0.332  1.0
  F  F27  1  0.732  0.010  0.332  1.0
[/CIF]
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