The compound described by LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted edge-sharing FeF6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to one Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.052
_cell_length_b   6.052
_cell_length_c   5.324
_cell_angle_alpha   87.104
_cell_angle_beta   87.104
_cell_angle_gamma   55.894
_symmetry_Int_Tables_number   1
_cell_volume   161.198
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.835  0.165  0.750  1.0
  Fe  Fe3  1  0.165  0.835  0.250  1.0
  F  F4  1  0.993  0.195  0.414  1.0
  F  F5  1  0.503  0.769  0.291  1.0
  F  F6  1  0.195  0.993  0.914  1.0
  F  F7  1  0.769  0.503  0.791  1.0
  F  F8  1  0.231  0.497  0.209  1.0
  F  F9  1  0.805  0.007  0.086  1.0
  F  F10  1  0.497  0.231  0.709  1.0
  F  F11  1  0.007  0.805  0.586  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 square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted edge-sharing FeF6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to one Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.052
_cell_length_b   6.052
_cell_length_c   5.324
_cell_angle_alpha   87.104
_cell_angle_beta   87.104
_cell_angle_gamma   55.894
_symmetry_Int_Tables_number   1
_cell_volume   161.198
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.835  0.165  0.750  1.0
  Fe  Fe3  1  0.165  0.835  0.250  1.0
  F  F4  1  0.993  0.195  0.414  1.0
  F  F5  1  0.503  0.769  0.291  1.0
  F  F6  1  0.195  0.993  0.914  1.0
  F  F7  1  0.769  0.503  0.791  1.0
  F  F8  1  0.231  0.497  0.209  1.0
  F  F9  1  0.805  0.007  0.086  1.0
  F  F10  1  0.497  0.231  0.709  1.0
  F  F11  1  0.007  0.805  0.586  1.0
[/CIF]
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