The material structure described by LiFeF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Fe(1) is bonded to six equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 49°. F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.133
_cell_length_b   6.133
_cell_length_c   6.133
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.636
_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  0.878  0.878  0.878  1.0
  Li  Li1  1  0.122  0.378  0.622  1.0
  Li  Li2  1  0.622  0.122  0.378  1.0
  Li  Li3  1  0.378  0.622  0.122  1.0
  Fe  Fe4  1  0.162  0.162  0.162  1.0
  Fe  Fe5  1  0.338  0.838  0.662  1.0
  Fe  Fe6  1  0.662  0.338  0.838  1.0
  Fe  Fe7  1  0.838  0.662  0.338  1.0
  F  F8  1  0.013  0.735  0.620  1.0
  F  F9  1  0.265  0.120  0.487  1.0
  F  F10  1  0.120  0.487  0.265  1.0
  F  F11  1  0.380  0.513  0.765  1.0
  F  F12  1  0.235  0.880  0.987  1.0
  F  F13  1  0.487  0.265  0.120  1.0
  F  F14  1  0.513  0.765  0.380  1.0
  F  F15  1  0.765  0.380  0.513  1.0
  F  F16  1  0.620  0.013  0.735  1.0
  F  F17  1  0.880  0.987  0.235  1.0
  F  F18  1  0.735  0.620  0.013  1.0
  F  F19  1  0.987  0.235  0.880  1.0
[/CIF]
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The material structure described by LiFeF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Fe(1) is bonded to six equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 49°. F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.133
_cell_length_b   6.133
_cell_length_c   6.133
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.636
_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  0.878  0.878  0.878  1.0
  Li  Li1  1  0.122  0.378  0.622  1.0
  Li  Li2  1  0.622  0.122  0.378  1.0
  Li  Li3  1  0.378  0.622  0.122  1.0
  Fe  Fe4  1  0.162  0.162  0.162  1.0
  Fe  Fe5  1  0.338  0.838  0.662  1.0
  Fe  Fe6  1  0.662  0.338  0.838  1.0
  Fe  Fe7  1  0.838  0.662  0.338  1.0
  F  F8  1  0.013  0.735  0.620  1.0
  F  F9  1  0.265  0.120  0.487  1.0
  F  F10  1  0.120  0.487  0.265  1.0
  F  F11  1  0.380  0.513  0.765  1.0
  F  F12  1  0.235  0.880  0.987  1.0
  F  F13  1  0.487  0.265  0.120  1.0
  F  F14  1  0.513  0.765  0.380  1.0
  F  F15  1  0.765  0.380  0.513  1.0
  F  F16  1  0.620  0.013  0.735  1.0
  F  F17  1  0.880  0.987  0.235  1.0
  F  F18  1  0.735  0.620  0.013  1.0
  F  F19  1  0.987  0.235  0.880  1.0
[/CIF]
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