The structure described by LiFeF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. Fe(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   5.075
_cell_length_c   7.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.238
_symmetry_Int_Tables_number   1
_cell_volume   102.626
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.751  0.249  0.250  1.0
  Fe  Fe3  1  0.249  0.751  0.750  1.0
  F  F4  1  0.906  0.094  0.750  1.0
  F  F5  1  0.643  0.357  0.569  1.0
  F  F6  1  0.643  0.357  0.931  1.0
  F  F7  1  0.357  0.643  0.431  1.0
  F  F8  1  0.094  0.906  0.250  1.0
  F  F9  1  0.357  0.643  0.069  1.0
[/CIF]
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The structure described by LiFeF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. Fe(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   5.075
_cell_length_c   7.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.238
_symmetry_Int_Tables_number   1
_cell_volume   102.626
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.751  0.249  0.250  1.0
  Fe  Fe3  1  0.249  0.751  0.750  1.0
  F  F4  1  0.906  0.094  0.750  1.0
  F  F5  1  0.643  0.357  0.569  1.0
  F  F6  1  0.643  0.357  0.931  1.0
  F  F7  1  0.357  0.643  0.431  1.0
  F  F8  1  0.094  0.906  0.250  1.0
  F  F9  1  0.357  0.643  0.069  1.0
[/CIF]
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