The crystal structure described by LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.380
_cell_length_b   6.380
_cell_length_c   5.366
_cell_angle_alpha   86.348
_cell_angle_beta   86.348
_cell_angle_gamma   46.556
_symmetry_Int_Tables_number   1
_cell_volume   158.215
_cell_formula_units_Z   2
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  0.023  0.977  0.250  1.0
  Li  Li1  1  0.977  0.023  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.774  0.035  0.504  1.0
  F  F5  1  0.228  0.354  0.689  1.0
  F  F6  1  0.035  0.774  0.004  1.0
  F  F7  1  0.354  0.228  0.189  1.0
  F  F8  1  0.646  0.772  0.811  1.0
  F  F9  1  0.965  0.226  0.996  1.0
  F  F10  1  0.772  0.646  0.311  1.0
  F  F11  1  0.226  0.965  0.496  1.0
[/CIF]
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The crystal structure described by LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.380
_cell_length_b   6.380
_cell_length_c   5.366
_cell_angle_alpha   86.348
_cell_angle_beta   86.348
_cell_angle_gamma   46.556
_symmetry_Int_Tables_number   1
_cell_volume   158.215
_cell_formula_units_Z   2
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  0.023  0.977  0.250  1.0
  Li  Li1  1  0.977  0.023  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.774  0.035  0.504  1.0
  F  F5  1  0.228  0.354  0.689  1.0
  F  F6  1  0.035  0.774  0.004  1.0
  F  F7  1  0.354  0.228  0.189  1.0
  F  F8  1  0.646  0.772  0.811  1.0
  F  F9  1  0.965  0.226  0.996  1.0
  F  F10  1  0.772  0.646  0.311  1.0
  F  F11  1  0.226  0.965  0.496  1.0
[/CIF]
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