The crystal structure described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. 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. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.596
_cell_length_b   5.577
_cell_length_c   9.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.396
_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  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.804  0.250  1.0
  Fe  Fe5  1  0.000  0.196  0.750  1.0
  Fe  Fe6  1  0.500  0.304  0.250  1.0
  Fe  Fe7  1  0.500  0.696  0.750  1.0
  F  F8  1  0.213  0.224  0.590  1.0
  F  F9  1  0.213  0.776  0.090  1.0
  F  F10  1  0.236  0.464  0.830  1.0
  F  F11  1  0.236  0.536  0.330  1.0
  F  F12  1  0.264  0.036  0.330  1.0
  F  F13  1  0.264  0.964  0.830  1.0
  F  F14  1  0.287  0.276  0.090  1.0
  F  F15  1  0.287  0.724  0.590  1.0
  F  F16  1  0.713  0.276  0.410  1.0
  F  F17  1  0.713  0.724  0.910  1.0
  F  F18  1  0.736  0.964  0.670  1.0
  F  F19  1  0.736  0.036  0.170  1.0
  F  F20  1  0.764  0.536  0.170  1.0
  F  F21  1  0.764  0.464  0.670  1.0
  F  F22  1  0.787  0.776  0.410  1.0
  F  F23  1  0.787  0.224  0.910  1.0
[/CIF]
.
The crystal structure described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. 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. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.596
_cell_length_b   5.577
_cell_length_c   9.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.396
_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  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.804  0.250  1.0
  Fe  Fe5  1  0.000  0.196  0.750  1.0
  Fe  Fe6  1  0.500  0.304  0.250  1.0
  Fe  Fe7  1  0.500  0.696  0.750  1.0
  F  F8  1  0.213  0.224  0.590  1.0
  F  F9  1  0.213  0.776  0.090  1.0
  F  F10  1  0.236  0.464  0.830  1.0
  F  F11  1  0.236  0.536  0.330  1.0
  F  F12  1  0.264  0.036  0.330  1.0
  F  F13  1  0.264  0.964  0.830  1.0
  F  F14  1  0.287  0.276  0.090  1.0
  F  F15  1  0.287  0.724  0.590  1.0
  F  F16  1  0.713  0.276  0.410  1.0
  F  F17  1  0.713  0.724  0.910  1.0
  F  F18  1  0.736  0.964  0.670  1.0
  F  F19  1  0.736  0.036  0.170  1.0
  F  F20  1  0.764  0.536  0.170  1.0
  F  F21  1  0.764  0.464  0.670  1.0
  F  F22  1  0.787  0.776  0.410  1.0
  F  F23  1  0.787  0.224  0.910  1.0
[/CIF]
.