The compound described by Li2FeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(2) and three equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.837
_cell_length_c   5.409
_cell_angle_alpha   87.082
_cell_angle_beta   87.082
_cell_angle_gamma   58.875
_symmetry_Int_Tables_number   1
_cell_volume   157.510
_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  0.658  0.938  0.285  1.0
  Li  Li1  1  0.938  0.658  0.785  1.0
  Li  Li2  1  0.062  0.342  0.215  1.0
  Li  Li3  1  0.342  0.062  0.715  1.0
  Fe  Fe4  1  0.354  0.646  0.250  1.0
  Fe  Fe5  1  0.646  0.354  0.750  1.0
  F  F6  1  0.286  0.003  0.382  1.0
  F  F7  1  0.003  0.286  0.882  1.0
  F  F8  1  0.732  0.504  0.409  1.0
  F  F9  1  0.504  0.732  0.909  1.0
  F  F10  1  0.496  0.268  0.091  1.0
  F  F11  1  0.268  0.496  0.591  1.0
  F  F12  1  0.997  0.714  0.118  1.0
  F  F13  1  0.714  0.997  0.618  1.0
[/CIF]
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The compound described by Li2FeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(2) and three equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.837
_cell_length_c   5.409
_cell_angle_alpha   87.082
_cell_angle_beta   87.082
_cell_angle_gamma   58.875
_symmetry_Int_Tables_number   1
_cell_volume   157.510
_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  0.658  0.938  0.285  1.0
  Li  Li1  1  0.938  0.658  0.785  1.0
  Li  Li2  1  0.062  0.342  0.215  1.0
  Li  Li3  1  0.342  0.062  0.715  1.0
  Fe  Fe4  1  0.354  0.646  0.250  1.0
  Fe  Fe5  1  0.646  0.354  0.750  1.0
  F  F6  1  0.286  0.003  0.382  1.0
  F  F7  1  0.003  0.286  0.882  1.0
  F  F8  1  0.732  0.504  0.409  1.0
  F  F9  1  0.504  0.732  0.909  1.0
  F  F10  1  0.496  0.268  0.091  1.0
  F  F11  1  0.268  0.496  0.591  1.0
  F  F12  1  0.997  0.714  0.118  1.0
  F  F13  1  0.714  0.997  0.618  1.0
[/CIF]
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