The material described by LiFeF3 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one F(1) and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. 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 rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.809
_cell_length_b   4.041
_cell_length_c   5.567
_cell_angle_alpha   70.195
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.941
_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  0.750  0.189  0.436  1.0
  Li  Li1  1  0.250  0.811  0.564  1.0
  Fe  Fe2  1  0.250  0.018  0.997  1.0
  Fe  Fe3  1  0.750  0.982  0.003  1.0
  F  F4  1  0.250  0.540  0.936  1.0
  F  F5  1  0.492  0.877  0.298  1.0
  F  F6  1  0.008  0.877  0.298  1.0
  F  F7  1  0.992  0.123  0.702  1.0
  F  F8  1  0.508  0.123  0.702  1.0
  F  F9  1  0.750  0.460  0.064  1.0
[/CIF]
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The material described by LiFeF3 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one F(1) and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. 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 rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.809
_cell_length_b   4.041
_cell_length_c   5.567
_cell_angle_alpha   70.195
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.941
_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  0.750  0.189  0.436  1.0
  Li  Li1  1  0.250  0.811  0.564  1.0
  Fe  Fe2  1  0.250  0.018  0.997  1.0
  Fe  Fe3  1  0.750  0.982  0.003  1.0
  F  F4  1  0.250  0.540  0.936  1.0
  F  F5  1  0.492  0.877  0.298  1.0
  F  F6  1  0.008  0.877  0.298  1.0
  F  F7  1  0.992  0.123  0.702  1.0
  F  F8  1  0.508  0.123  0.702  1.0
  F  F9  1  0.750  0.460  0.064  1.0
[/CIF]
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