The material described by LiFeF3 crystallizes in the tetragonal I4/mcm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. 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 a mixture of corner and edge-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.590
_cell_length_b   5.590
_cell_length_c   5.590
_cell_angle_alpha   119.280
_cell_angle_beta   119.280
_cell_angle_gamma   91.252
_symmetry_Int_Tables_number   1
_cell_volume   124.857
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.839  0.661  0.500  1.0
  F  F5  1  0.661  0.161  0.822  1.0
  F  F6  1  0.339  0.839  0.178  1.0
  F  F7  1  0.161  0.339  0.500  1.0
  F  F8  1  0.250  0.250  0.000  1.0
  F  F9  1  0.750  0.750  0.000  1.0
[/CIF]
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The material described by LiFeF3 crystallizes in the tetragonal I4/mcm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. 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 a mixture of corner and edge-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.590
_cell_length_b   5.590
_cell_length_c   5.590
_cell_angle_alpha   119.280
_cell_angle_beta   119.280
_cell_angle_gamma   91.252
_symmetry_Int_Tables_number   1
_cell_volume   124.857
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.839  0.661  0.500  1.0
  F  F5  1  0.661  0.161  0.822  1.0
  F  F6  1  0.339  0.839  0.178  1.0
  F  F7  1  0.161  0.339  0.500  1.0
  F  F8  1  0.250  0.250  0.000  1.0
  F  F9  1  0.750  0.750  0.000  1.0
[/CIF]
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