The material structure described by Li2FeF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to one F(2), two equivalent F(1), and three equivalent F(3) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. Fe(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi2Fe2 tetrahedra that share corners with two equivalent F(2)Li2Fe2 tetrahedra, corners with ten equivalent F(3)Li3Fe2 trigonal bipyramids, and edges with two equivalent F(3)Li3Fe2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with five equivalent F(2)Li2Fe2 tetrahedra, corners with two equivalent F(3)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(2)Li2Fe2 tetrahedra, and edges with five equivalent F(3)Li3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.042
_cell_length_b   5.042
_cell_length_c   9.872
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.541
_symmetry_Int_Tables_number   1
_cell_volume   138.383
_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  0.625  0.375  0.064  1.0
  Li  Li1  1  0.625  0.375  0.436  1.0
  Li  Li2  1  0.375  0.625  0.564  1.0
  Li  Li3  1  0.375  0.625  0.936  1.0
  Fe  Fe4  1  0.879  0.121  0.250  1.0
  Fe  Fe5  1  0.121  0.879  0.750  1.0
  F  F6  1  0.000  0.000  0.000  1.0
  F  F7  1  0.000  0.000  0.500  1.0
  F  F8  1  0.536  0.464  0.250  1.0
  F  F9  1  0.721  0.279  0.618  1.0
  F  F10  1  0.721  0.279  0.882  1.0
  F  F11  1  0.464  0.536  0.750  1.0
  F  F12  1  0.279  0.721  0.118  1.0
  F  F13  1  0.279  0.721  0.382  1.0
[/CIF]
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The material structure described by Li2FeF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to one F(2), two equivalent F(1), and three equivalent F(3) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. Fe(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi2Fe2 tetrahedra that share corners with two equivalent F(2)Li2Fe2 tetrahedra, corners with ten equivalent F(3)Li3Fe2 trigonal bipyramids, and edges with two equivalent F(3)Li3Fe2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with five equivalent F(2)Li2Fe2 tetrahedra, corners with two equivalent F(3)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(2)Li2Fe2 tetrahedra, and edges with five equivalent F(3)Li3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.042
_cell_length_b   5.042
_cell_length_c   9.872
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.541
_symmetry_Int_Tables_number   1
_cell_volume   138.383
_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  0.625  0.375  0.064  1.0
  Li  Li1  1  0.625  0.375  0.436  1.0
  Li  Li2  1  0.375  0.625  0.564  1.0
  Li  Li3  1  0.375  0.625  0.936  1.0
  Fe  Fe4  1  0.879  0.121  0.250  1.0
  Fe  Fe5  1  0.121  0.879  0.750  1.0
  F  F6  1  0.000  0.000  0.000  1.0
  F  F7  1  0.000  0.000  0.500  1.0
  F  F8  1  0.536  0.464  0.250  1.0
  F  F9  1  0.721  0.279  0.618  1.0
  F  F10  1  0.721  0.279  0.882  1.0
  F  F11  1  0.464  0.536  0.750  1.0
  F  F12  1  0.279  0.721  0.118  1.0
  F  F13  1  0.279  0.721  0.382  1.0
[/CIF]
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