The material structure described by LiFeF3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with nine equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with nine equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.701
_cell_length_b   5.701
_cell_length_c   5.701
_cell_angle_alpha   53.979
_cell_angle_beta   53.979
_cell_angle_gamma   53.979
_symmetry_Int_Tables_number   1
_cell_volume   112.614
_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  0.145  0.145  0.145  1.0
  Li  Li1  1  0.855  0.855  0.855  1.0
  Fe  Fe2  1  0.346  0.346  0.346  1.0
  Fe  Fe3  1  0.654  0.654  0.654  1.0
  F  F4  1  0.942  0.244  0.565  1.0
  F  F5  1  0.435  0.058  0.756  1.0
  F  F6  1  0.756  0.435  0.058  1.0
  F  F7  1  0.244  0.565  0.942  1.0
  F  F8  1  0.565  0.942  0.244  1.0
  F  F9  1  0.058  0.756  0.435  1.0
[/CIF]
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The material structure described by LiFeF3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with nine equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with nine equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.701
_cell_length_b   5.701
_cell_length_c   5.701
_cell_angle_alpha   53.979
_cell_angle_beta   53.979
_cell_angle_gamma   53.979
_symmetry_Int_Tables_number   1
_cell_volume   112.614
_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  0.145  0.145  0.145  1.0
  Li  Li1  1  0.855  0.855  0.855  1.0
  Fe  Fe2  1  0.346  0.346  0.346  1.0
  Fe  Fe3  1  0.654  0.654  0.654  1.0
  F  F4  1  0.942  0.244  0.565  1.0
  F  F5  1  0.435  0.058  0.756  1.0
  F  F6  1  0.756  0.435  0.058  1.0
  F  F7  1  0.244  0.565  0.942  1.0
  F  F8  1  0.565  0.942  0.244  1.0
  F  F9  1  0.058  0.756  0.435  1.0
[/CIF]
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