The compound described by LiFe2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with six equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form FeOF3 tetrahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. There are three 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(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.220
_cell_length_b   6.220
_cell_length_c   8.734
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.904
_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  0.257  0.509  0.249  1.0
  Li  Li1  1  0.491  0.257  0.999  1.0
  Li  Li2  1  0.509  0.743  0.499  1.0
  Li  Li3  1  0.743  0.491  0.749  1.0
  Fe  Fe4  1  0.002  0.248  0.988  1.0
  Fe  Fe5  1  0.998  0.752  0.488  1.0
  Fe  Fe6  1  0.219  0.261  0.646  1.0
  Fe  Fe7  1  0.261  0.781  0.896  1.0
  Fe  Fe8  1  0.248  0.998  0.238  1.0
  Fe  Fe9  1  0.752  0.002  0.738  1.0
  Fe  Fe10  1  0.739  0.219  0.396  1.0
  Fe  Fe11  1  0.781  0.739  0.146  1.0
  O  O12  1  0.045  0.752  0.254  1.0
  O  O13  1  0.248  0.045  0.004  1.0
  O  O14  1  0.752  0.955  0.504  1.0
  O  O15  1  0.955  0.248  0.754  1.0
  F  F16  1  1.000  0.265  0.243  1.0
  F  F17  1  0.265  0.000  0.493  1.0
  F  F18  1  0.256  0.521  0.494  1.0
  F  F19  1  0.258  0.493  0.001  1.0
  F  F20  1  0.507  0.258  0.751  1.0
  F  F21  1  0.521  0.744  0.744  1.0
  F  F22  1  0.479  0.256  0.244  1.0
  F  F23  1  0.493  0.742  0.251  1.0
  F  F24  1  0.742  0.507  0.501  1.0
  F  F25  1  0.744  0.479  0.994  1.0
  F  F26  1  0.735  1.000  0.993  1.0
  F  F27  1  0.000  0.735  0.743  1.0
[/CIF]
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The compound described by LiFe2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with six equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form FeOF3 tetrahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. There are three 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(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.220
_cell_length_b   6.220
_cell_length_c   8.734
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.904
_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  0.257  0.509  0.249  1.0
  Li  Li1  1  0.491  0.257  0.999  1.0
  Li  Li2  1  0.509  0.743  0.499  1.0
  Li  Li3  1  0.743  0.491  0.749  1.0
  Fe  Fe4  1  0.002  0.248  0.988  1.0
  Fe  Fe5  1  0.998  0.752  0.488  1.0
  Fe  Fe6  1  0.219  0.261  0.646  1.0
  Fe  Fe7  1  0.261  0.781  0.896  1.0
  Fe  Fe8  1  0.248  0.998  0.238  1.0
  Fe  Fe9  1  0.752  0.002  0.738  1.0
  Fe  Fe10  1  0.739  0.219  0.396  1.0
  Fe  Fe11  1  0.781  0.739  0.146  1.0
  O  O12  1  0.045  0.752  0.254  1.0
  O  O13  1  0.248  0.045  0.004  1.0
  O  O14  1  0.752  0.955  0.504  1.0
  O  O15  1  0.955  0.248  0.754  1.0
  F  F16  1  1.000  0.265  0.243  1.0
  F  F17  1  0.265  0.000  0.493  1.0
  F  F18  1  0.256  0.521  0.494  1.0
  F  F19  1  0.258  0.493  0.001  1.0
  F  F20  1  0.507  0.258  0.751  1.0
  F  F21  1  0.521  0.744  0.744  1.0
  F  F22  1  0.479  0.256  0.244  1.0
  F  F23  1  0.493  0.742  0.251  1.0
  F  F24  1  0.742  0.507  0.501  1.0
  F  F25  1  0.744  0.479  0.994  1.0
  F  F26  1  0.735  1.000  0.993  1.0
  F  F27  1  0.000  0.735  0.743  1.0
[/CIF]
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