The material structure described by LiFeF3 is Calcite structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are three 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 distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.265
_cell_length_b   5.265
_cell_length_c   5.587
_cell_angle_alpha   62.537
_cell_angle_beta   62.537
_cell_angle_gamma   59.642
_symmetry_Int_Tables_number   1
_cell_volume   113.165
_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  0.205  0.695  0.401  1.0
  Li  Li1  1  0.695  0.205  0.901  1.0
  Fe  Fe2  1  0.991  0.491  0.027  1.0
  Fe  Fe3  1  0.491  0.991  0.527  1.0
  F  F4  1  0.585  0.395  0.233  1.0
  F  F5  1  0.285  0.076  0.244  1.0
  F  F6  1  0.910  0.771  0.230  1.0
  F  F7  1  0.076  0.285  0.744  1.0
  F  F8  1  0.771  0.910  0.730  1.0
  F  F9  1  0.395  0.585  0.733  1.0
[/CIF]
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The material structure described by LiFeF3 is Calcite structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are three 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 distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.265
_cell_length_b   5.265
_cell_length_c   5.587
_cell_angle_alpha   62.537
_cell_angle_beta   62.537
_cell_angle_gamma   59.642
_symmetry_Int_Tables_number   1
_cell_volume   113.165
_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  0.205  0.695  0.401  1.0
  Li  Li1  1  0.695  0.205  0.901  1.0
  Fe  Fe2  1  0.991  0.491  0.027  1.0
  Fe  Fe3  1  0.491  0.991  0.527  1.0
  F  F4  1  0.585  0.395  0.233  1.0
  F  F5  1  0.285  0.076  0.244  1.0
  F  F6  1  0.910  0.771  0.230  1.0
  F  F7  1  0.076  0.285  0.744  1.0
  F  F8  1  0.771  0.910  0.730  1.0
  F  F9  1  0.395  0.585  0.733  1.0
[/CIF]
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