The compound described by LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a linear geometry to two 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 30°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one 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 CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.234
_cell_length_b   6.187
_cell_length_c   5.614
_cell_angle_alpha   85.543
_cell_angle_beta   90.000
_cell_angle_gamma   64.974
_symmetry_Int_Tables_number   1
_cell_volume   164.127
_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  0.783  0.000  0.750  1.0
  Li  Li1  1  0.217  0.000  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.303  0.843  0.976  1.0
  F  F5  1  0.854  0.843  0.476  1.0
  F  F6  1  0.331  0.478  0.691  1.0
  F  F7  1  0.808  0.522  0.809  1.0
  F  F8  1  0.192  0.478  0.191  1.0
  F  F9  1  0.669  0.522  0.309  1.0
  F  F10  1  0.146  0.157  0.524  1.0
  F  F11  1  0.697  0.157  0.024  1.0
[/CIF]
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The compound described by LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a linear geometry to two 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 30°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one 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 CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.234
_cell_length_b   6.187
_cell_length_c   5.614
_cell_angle_alpha   85.543
_cell_angle_beta   90.000
_cell_angle_gamma   64.974
_symmetry_Int_Tables_number   1
_cell_volume   164.127
_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  0.783  0.000  0.750  1.0
  Li  Li1  1  0.217  0.000  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.303  0.843  0.976  1.0
  F  F5  1  0.854  0.843  0.476  1.0
  F  F6  1  0.331  0.478  0.691  1.0
  F  F7  1  0.808  0.522  0.809  1.0
  F  F8  1  0.192  0.478  0.191  1.0
  F  F9  1  0.669  0.522  0.309  1.0
  F  F10  1  0.146  0.157  0.524  1.0
  F  F11  1  0.697  0.157  0.024  1.0
[/CIF]
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