The structure described by Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one F(1) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(4) and two equivalent F(2) atoms. Fe(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form edge-sharing FeF6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) 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_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.257
_cell_length_b   8.612
_cell_length_c   8.629
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.061
_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  0.000  0.254  0.979  1.0
  Li  Li1  1  0.000  0.229  0.496  1.0
  Li  Li2  1  0.000  0.754  0.021  1.0
  Li  Li3  1  0.000  0.729  0.504  1.0
  Fe  Fe4  1  0.500  0.000  0.250  1.0
  Fe  Fe5  1  0.500  0.500  0.750  1.0
  F  F6  1  0.000  0.112  0.135  1.0
  F  F7  1  0.500  0.166  0.420  1.0
  F  F8  1  0.500  0.329  0.916  1.0
  F  F9  1  0.000  0.385  0.638  1.0
  F  F10  1  0.000  0.612  0.865  1.0
  F  F11  1  0.500  0.666  0.580  1.0
  F  F12  1  0.500  0.829  0.084  1.0
  F  F13  1  0.000  0.885  0.362  1.0
[/CIF]
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The structure described by Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one F(1) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(4) and two equivalent F(2) atoms. Fe(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form edge-sharing FeF6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) 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_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.257
_cell_length_b   8.612
_cell_length_c   8.629
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.061
_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  0.000  0.254  0.979  1.0
  Li  Li1  1  0.000  0.229  0.496  1.0
  Li  Li2  1  0.000  0.754  0.021  1.0
  Li  Li3  1  0.000  0.729  0.504  1.0
  Fe  Fe4  1  0.500  0.000  0.250  1.0
  Fe  Fe5  1  0.500  0.500  0.750  1.0
  F  F6  1  0.000  0.112  0.135  1.0
  F  F7  1  0.500  0.166  0.420  1.0
  F  F8  1  0.500  0.329  0.916  1.0
  F  F9  1  0.000  0.385  0.638  1.0
  F  F10  1  0.000  0.612  0.865  1.0
  F  F11  1  0.500  0.666  0.580  1.0
  F  F12  1  0.500  0.829  0.084  1.0
  F  F13  1  0.000  0.885  0.362  1.0
[/CIF]
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