The material structure described by LiFeF3 crystallizes in the orthorhombic C222_1 space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent 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 Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.070
_cell_length_b   5.070
_cell_length_c   4.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.733
_symmetry_Int_Tables_number   1
_cell_volume   108.895
_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  0.499  0.501  0.250  1.0
  Li  Li1  1  0.501  0.499  0.750  1.0
  Fe  Fe2  1  0.165  0.835  0.750  1.0
  Fe  Fe3  1  0.835  0.165  0.250  1.0
  F  F4  1  0.818  0.818  0.500  1.0
  F  F5  1  0.186  0.508  0.501  1.0
  F  F6  1  0.492  0.814  0.999  1.0
  F  F7  1  0.508  0.186  0.499  1.0
  F  F8  1  0.814  0.492  0.001  1.0
  F  F9  1  0.182  0.182  0.000  1.0
[/CIF]
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The material structure described by LiFeF3 crystallizes in the orthorhombic C222_1 space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent 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 Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.070
_cell_length_b   5.070
_cell_length_c   4.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.733
_symmetry_Int_Tables_number   1
_cell_volume   108.895
_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  0.499  0.501  0.250  1.0
  Li  Li1  1  0.501  0.499  0.750  1.0
  Fe  Fe2  1  0.165  0.835  0.750  1.0
  Fe  Fe3  1  0.835  0.165  0.250  1.0
  F  F4  1  0.818  0.818  0.500  1.0
  F  F5  1  0.186  0.508  0.501  1.0
  F  F6  1  0.492  0.814  0.999  1.0
  F  F7  1  0.508  0.186  0.499  1.0
  F  F8  1  0.814  0.492  0.001  1.0
  F  F9  1  0.182  0.182  0.000  1.0
[/CIF]
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