The compound described by LiFe3O3F4 crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(2) and three equivalent F(1) atoms to form LiF4 trigonal pyramids that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids. Fe(1) is bonded to three equivalent O(1), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Fe(1)O3F2 trigonal bipyramids. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3O3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.376
_cell_length_b   5.376
_cell_length_c   5.376
_cell_angle_alpha   102.876
_cell_angle_beta   102.876
_cell_angle_gamma   102.876
_symmetry_Int_Tables_number   1
_cell_volume   141.419
_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  0.984  0.984  0.984  1.0
  Fe  Fe1  1  0.534  0.154  0.534  1.0
  Fe  Fe2  1  0.534  0.534  0.154  1.0
  Fe  Fe3  1  0.154  0.534  0.534  1.0
  O  O4  1  0.766  0.383  0.383  1.0
  O  O5  1  0.383  0.383  0.766  1.0
  O  O6  1  0.383  0.766  0.383  1.0
  F  F7  1  0.819  0.183  0.819  1.0
  F  F8  1  0.251  0.251  0.251  1.0
  F  F9  1  0.819  0.819  0.183  1.0
  F  F10  1  0.183  0.819  0.819  1.0
[/CIF]
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The compound described by LiFe3O3F4 crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(2) and three equivalent F(1) atoms to form LiF4 trigonal pyramids that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids. Fe(1) is bonded to three equivalent O(1), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Fe(1)O3F2 trigonal bipyramids. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3O3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.376
_cell_length_b   5.376
_cell_length_c   5.376
_cell_angle_alpha   102.876
_cell_angle_beta   102.876
_cell_angle_gamma   102.876
_symmetry_Int_Tables_number   1
_cell_volume   141.419
_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  0.984  0.984  0.984  1.0
  Fe  Fe1  1  0.534  0.154  0.534  1.0
  Fe  Fe2  1  0.534  0.534  0.154  1.0
  Fe  Fe3  1  0.154  0.534  0.534  1.0
  O  O4  1  0.766  0.383  0.383  1.0
  O  O5  1  0.383  0.383  0.766  1.0
  O  O6  1  0.383  0.766  0.383  1.0
  F  F7  1  0.819  0.183  0.819  1.0
  F  F8  1  0.251  0.251  0.251  1.0
  F  F9  1  0.819  0.819  0.183  1.0
  F  F10  1  0.183  0.819  0.819  1.0
[/CIF]
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