The structure described by LiFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 pentagonal pyramids, and edges with four equivalent Fe(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-50°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted FeF6 pentagonal pyramids that share corners with four equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)F6 pentagonal pyramids, edges with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 56-74°. 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 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.329
_cell_length_c   8.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.729
_cell_formula_units_Z   4
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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.041  0.926  0.750  1.0
  Fe  Fe5  1  0.459  0.426  0.750  1.0
  Fe  Fe6  1  0.541  0.574  0.250  1.0
  Fe  Fe7  1  0.959  0.074  0.250  1.0
  F  F8  1  0.167  0.425  0.250  1.0
  F  F9  1  0.204  0.203  0.590  1.0
  F  F10  1  0.204  0.203  0.910  1.0
  F  F11  1  0.296  0.703  0.910  1.0
  F  F12  1  0.296  0.703  0.590  1.0
  F  F13  1  0.333  0.925  0.250  1.0
  F  F14  1  0.667  0.075  0.750  1.0
  F  F15  1  0.704  0.297  0.090  1.0
  F  F16  1  0.704  0.297  0.410  1.0
  F  F17  1  0.796  0.797  0.090  1.0
  F  F18  1  0.796  0.797  0.410  1.0
  F  F19  1  0.833  0.575  0.750  1.0
[/CIF]
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The structure described by LiFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 pentagonal pyramids, and edges with four equivalent Fe(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-50°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted FeF6 pentagonal pyramids that share corners with four equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)F6 pentagonal pyramids, edges with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 56-74°. 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 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.329
_cell_length_c   8.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.729
_cell_formula_units_Z   4
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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.041  0.926  0.750  1.0
  Fe  Fe5  1  0.459  0.426  0.750  1.0
  Fe  Fe6  1  0.541  0.574  0.250  1.0
  Fe  Fe7  1  0.959  0.074  0.250  1.0
  F  F8  1  0.167  0.425  0.250  1.0
  F  F9  1  0.204  0.203  0.590  1.0
  F  F10  1  0.204  0.203  0.910  1.0
  F  F11  1  0.296  0.703  0.910  1.0
  F  F12  1  0.296  0.703  0.590  1.0
  F  F13  1  0.333  0.925  0.250  1.0
  F  F14  1  0.667  0.075  0.750  1.0
  F  F15  1  0.704  0.297  0.090  1.0
  F  F16  1  0.704  0.297  0.410  1.0
  F  F17  1  0.796  0.797  0.090  1.0
  F  F18  1  0.796  0.797  0.410  1.0
  F  F19  1  0.833  0.575  0.750  1.0
[/CIF]
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