The material described by LiFeF3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to four equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms. 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 edge and corner-sharing FLi2Fe2 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) 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   6.304
_cell_length_b   6.304
_cell_length_c   3.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.595
_symmetry_Int_Tables_number   1
_cell_volume   121.140
_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  0.995  0.995  0.500  1.0
  Li  Li1  1  0.499  0.499  0.500  1.0
  Fe  Fe2  1  0.497  0.001  0.000  1.0
  Fe  Fe3  1  0.001  0.497  0.000  1.0
  F  F4  1  0.442  0.187  0.500  1.0
  F  F5  1  0.187  0.442  0.500  1.0
  F  F6  1  0.138  0.862  0.000  1.0
  F  F7  1  0.862  0.138  0.000  1.0
  F  F8  1  0.559  0.819  0.500  1.0
  F  F9  1  0.819  0.559  0.500  1.0
[/CIF]
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The material described by LiFeF3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to four equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms. 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 edge and corner-sharing FLi2Fe2 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) 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   6.304
_cell_length_b   6.304
_cell_length_c   3.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.595
_symmetry_Int_Tables_number   1
_cell_volume   121.140
_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  0.995  0.995  0.500  1.0
  Li  Li1  1  0.499  0.499  0.500  1.0
  Fe  Fe2  1  0.497  0.001  0.000  1.0
  Fe  Fe3  1  0.001  0.497  0.000  1.0
  F  F4  1  0.442  0.187  0.500  1.0
  F  F5  1  0.187  0.442  0.500  1.0
  F  F6  1  0.138  0.862  0.000  1.0
  F  F7  1  0.862  0.138  0.000  1.0
  F  F8  1  0.559  0.819  0.500  1.0
  F  F9  1  0.819  0.559  0.500  1.0
[/CIF]
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