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 two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with eight equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-82°. 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 Fe(1)F6 octahedra and corners with eight equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.330
_cell_length_b   5.353
_cell_length_c   7.896
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.315
_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  0.025  0.016  0.250  1.0
  Li  Li1  1  0.475  0.516  0.750  1.0
  Li  Li2  1  0.525  0.484  0.250  1.0
  Li  Li3  1  0.975  0.984  0.750  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.105  0.634  0.750  1.0
  F  F9  1  0.170  0.163  0.925  1.0
  F  F10  1  0.170  0.163  0.575  1.0
  F  F11  1  0.330  0.663  0.075  1.0
  F  F12  1  0.330  0.663  0.425  1.0
  F  F13  1  0.395  0.134  0.250  1.0
  F  F14  1  0.605  0.866  0.750  1.0
  F  F15  1  0.670  0.337  0.575  1.0
  F  F16  1  0.670  0.337  0.925  1.0
  F  F17  1  0.830  0.837  0.075  1.0
  F  F18  1  0.830  0.837  0.425  1.0
  F  F19  1  0.895  0.366  0.250  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 two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with eight equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-82°. 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 Fe(1)F6 octahedra and corners with eight equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.330
_cell_length_b   5.353
_cell_length_c   7.896
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.315
_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  0.025  0.016  0.250  1.0
  Li  Li1  1  0.475  0.516  0.750  1.0
  Li  Li2  1  0.525  0.484  0.250  1.0
  Li  Li3  1  0.975  0.984  0.750  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.105  0.634  0.750  1.0
  F  F9  1  0.170  0.163  0.925  1.0
  F  F10  1  0.170  0.163  0.575  1.0
  F  F11  1  0.330  0.663  0.075  1.0
  F  F12  1  0.330  0.663  0.425  1.0
  F  F13  1  0.395  0.134  0.250  1.0
  F  F14  1  0.605  0.866  0.750  1.0
  F  F15  1  0.670  0.337  0.575  1.0
  F  F16  1  0.670  0.337  0.925  1.0
  F  F17  1  0.830  0.837  0.075  1.0
  F  F18  1  0.830  0.837  0.425  1.0
  F  F19  1  0.895  0.366  0.250  1.0
[/CIF]
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