The crystal structure described by LiFeF3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-73°. 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 two equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. 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 corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a T-shaped 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   3.998
_cell_length_b   6.467
_cell_length_c   9.913
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.317
_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  0.750  0.221  0.442  1.0
  Li  Li1  1  0.750  0.721  0.058  1.0
  Li  Li2  1  0.250  0.279  0.942  1.0
  Li  Li3  1  0.250  0.779  0.558  1.0
  Fe  Fe4  1  0.750  0.075  0.758  1.0
  Fe  Fe5  1  0.750  0.575  0.742  1.0
  Fe  Fe6  1  0.250  0.425  0.258  1.0
  Fe  Fe7  1  0.250  0.925  0.242  1.0
  F  F8  1  0.750  0.345  0.896  1.0
  F  F9  1  0.750  0.845  0.604  1.0
  F  F10  1  0.750  0.313  0.618  1.0
  F  F11  1  0.750  0.402  0.285  1.0
  F  F12  1  0.750  0.813  0.882  1.0
  F  F13  1  0.750  0.902  0.215  1.0
  F  F14  1  0.250  0.098  0.785  1.0
  F  F15  1  0.250  0.187  0.118  1.0
  F  F16  1  0.250  0.598  0.715  1.0
  F  F17  1  0.250  0.687  0.382  1.0
  F  F18  1  0.250  0.155  0.396  1.0
  F  F19  1  0.250  0.655  0.104  1.0
[/CIF]
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The crystal structure described by LiFeF3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-73°. 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 two equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. 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 corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a T-shaped 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   3.998
_cell_length_b   6.467
_cell_length_c   9.913
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.317
_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  0.750  0.221  0.442  1.0
  Li  Li1  1  0.750  0.721  0.058  1.0
  Li  Li2  1  0.250  0.279  0.942  1.0
  Li  Li3  1  0.250  0.779  0.558  1.0
  Fe  Fe4  1  0.750  0.075  0.758  1.0
  Fe  Fe5  1  0.750  0.575  0.742  1.0
  Fe  Fe6  1  0.250  0.425  0.258  1.0
  Fe  Fe7  1  0.250  0.925  0.242  1.0
  F  F8  1  0.750  0.345  0.896  1.0
  F  F9  1  0.750  0.845  0.604  1.0
  F  F10  1  0.750  0.313  0.618  1.0
  F  F11  1  0.750  0.402  0.285  1.0
  F  F12  1  0.750  0.813  0.882  1.0
  F  F13  1  0.750  0.902  0.215  1.0
  F  F14  1  0.250  0.098  0.785  1.0
  F  F15  1  0.250  0.187  0.118  1.0
  F  F16  1  0.250  0.598  0.715  1.0
  F  F17  1  0.250  0.687  0.382  1.0
  F  F18  1  0.250  0.155  0.396  1.0
  F  F19  1  0.250  0.655  0.104  1.0
[/CIF]
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