The material described by LiFeF4 crystallizes in the tetragonal I-42d space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.823
_cell_length_b   7.823
_cell_length_c   7.823
_cell_angle_alpha   98.469
_cell_angle_beta   98.469
_cell_angle_gamma   134.867
_symmetry_Int_Tables_number   1
_cell_volume   313.305
_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  0.562  0.875  0.187  1.0
  Li  Li1  1  0.625  0.438  0.313  1.0
  Li  Li2  1  0.125  0.312  0.687  1.0
  Li  Li3  1  0.688  0.375  0.813  1.0
  Fe  Fe4  1  0.089  0.875  0.714  1.0
  Fe  Fe5  1  0.625  0.911  0.786  1.0
  Fe  Fe6  1  0.125  0.839  0.214  1.0
  Fe  Fe7  1  0.161  0.375  0.286  1.0
  F  F8  1  0.057  0.824  0.448  1.0
  F  F9  1  0.771  0.513  0.606  1.0
  F  F10  1  0.343  0.237  0.758  1.0
  F  F11  1  0.875  0.926  0.733  1.0
  F  F12  1  0.074  0.807  0.948  1.0
  F  F13  1  0.176  0.625  0.233  1.0
  F  F14  1  0.834  0.229  0.742  1.0
  F  F15  1  0.416  0.657  0.894  1.0
  F  F16  1  0.487  0.093  0.258  1.0
  F  F17  1  0.763  0.521  0.106  1.0
  F  F18  1  0.858  0.125  0.052  1.0
  F  F19  1  0.392  0.943  0.767  1.0
  F  F20  1  0.193  0.142  0.267  1.0
  F  F21  1  0.479  0.584  0.242  1.0
  F  F22  1  0.907  0.166  0.394  1.0
  F  F23  1  0.375  0.608  0.552  1.0
[/CIF]
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The material described by LiFeF4 crystallizes in the tetragonal I-42d space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.823
_cell_length_b   7.823
_cell_length_c   7.823
_cell_angle_alpha   98.469
_cell_angle_beta   98.469
_cell_angle_gamma   134.867
_symmetry_Int_Tables_number   1
_cell_volume   313.305
_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  0.562  0.875  0.187  1.0
  Li  Li1  1  0.625  0.438  0.313  1.0
  Li  Li2  1  0.125  0.312  0.687  1.0
  Li  Li3  1  0.688  0.375  0.813  1.0
  Fe  Fe4  1  0.089  0.875  0.714  1.0
  Fe  Fe5  1  0.625  0.911  0.786  1.0
  Fe  Fe6  1  0.125  0.839  0.214  1.0
  Fe  Fe7  1  0.161  0.375  0.286  1.0
  F  F8  1  0.057  0.824  0.448  1.0
  F  F9  1  0.771  0.513  0.606  1.0
  F  F10  1  0.343  0.237  0.758  1.0
  F  F11  1  0.875  0.926  0.733  1.0
  F  F12  1  0.074  0.807  0.948  1.0
  F  F13  1  0.176  0.625  0.233  1.0
  F  F14  1  0.834  0.229  0.742  1.0
  F  F15  1  0.416  0.657  0.894  1.0
  F  F16  1  0.487  0.093  0.258  1.0
  F  F17  1  0.763  0.521  0.106  1.0
  F  F18  1  0.858  0.125  0.052  1.0
  F  F19  1  0.392  0.943  0.767  1.0
  F  F20  1  0.193  0.142  0.267  1.0
  F  F21  1  0.479  0.584  0.242  1.0
  F  F22  1  0.907  0.166  0.394  1.0
  F  F23  1  0.375  0.608  0.552  1.0
[/CIF]
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