The crystal structure described by LiFeF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form distorted LiF5 square pyramids that share corners with four equivalent Fe(1)F5 tetrahedra,  an edgeedge with one Li(1)F5 square pyramid, and  an edgeedge with one Fe(1)F5 tetrahedra. Fe(1) is bonded to one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form distorted FeF5 tetrahedra that share corners with four equivalent Li(1)F5 square pyramids,  an edgeedge with one Li(1)F5 square pyramid, and  an edgeedge with one Fe(1)F5 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.200
_cell_length_b   5.268
_cell_length_c   9.073
_cell_angle_alpha   69.037
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.017
_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  0.451  0.689  0.852  1.0
  Li  Li1  1  0.049  0.689  0.352  1.0
  Li  Li2  1  0.951  0.311  0.648  1.0
  Li  Li3  1  0.549  0.311  0.148  1.0
  Fe  Fe4  1  0.688  0.857  0.550  1.0
  Fe  Fe5  1  0.812  0.857  0.050  1.0
  Fe  Fe6  1  0.188  0.143  0.950  1.0
  Fe  Fe7  1  0.312  0.143  0.450  1.0
  F  F8  1  0.268  0.837  0.923  1.0
  F  F9  1  0.940  0.965  0.866  1.0
  F  F10  1  0.232  0.837  0.423  1.0
  F  F11  1  0.560  0.965  0.366  1.0
  F  F12  1  0.603  0.577  0.718  1.0
  F  F13  1  0.880  0.696  0.510  1.0
  F  F14  1  0.380  0.304  0.990  1.0
  F  F15  1  0.103  0.423  0.782  1.0
  F  F16  1  0.897  0.577  0.218  1.0
  F  F17  1  0.620  0.696  0.010  1.0
  F  F18  1  0.120  0.304  0.490  1.0
  F  F19  1  0.397  0.423  0.282  1.0
  F  F20  1  0.440  0.035  0.634  1.0
  F  F21  1  0.768  0.163  0.577  1.0
  F  F22  1  0.060  0.035  0.134  1.0
  F  F23  1  0.732  0.163  0.077  1.0
[/CIF]
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The crystal structure described by LiFeF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form distorted LiF5 square pyramids that share corners with four equivalent Fe(1)F5 tetrahedra,  an edgeedge with one Li(1)F5 square pyramid, and  an edgeedge with one Fe(1)F5 tetrahedra. Fe(1) is bonded to one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form distorted FeF5 tetrahedra that share corners with four equivalent Li(1)F5 square pyramids,  an edgeedge with one Li(1)F5 square pyramid, and  an edgeedge with one Fe(1)F5 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.200
_cell_length_b   5.268
_cell_length_c   9.073
_cell_angle_alpha   69.037
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.017
_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  0.451  0.689  0.852  1.0
  Li  Li1  1  0.049  0.689  0.352  1.0
  Li  Li2  1  0.951  0.311  0.648  1.0
  Li  Li3  1  0.549  0.311  0.148  1.0
  Fe  Fe4  1  0.688  0.857  0.550  1.0
  Fe  Fe5  1  0.812  0.857  0.050  1.0
  Fe  Fe6  1  0.188  0.143  0.950  1.0
  Fe  Fe7  1  0.312  0.143  0.450  1.0
  F  F8  1  0.268  0.837  0.923  1.0
  F  F9  1  0.940  0.965  0.866  1.0
  F  F10  1  0.232  0.837  0.423  1.0
  F  F11  1  0.560  0.965  0.366  1.0
  F  F12  1  0.603  0.577  0.718  1.0
  F  F13  1  0.880  0.696  0.510  1.0
  F  F14  1  0.380  0.304  0.990  1.0
  F  F15  1  0.103  0.423  0.782  1.0
  F  F16  1  0.897  0.577  0.218  1.0
  F  F17  1  0.620  0.696  0.010  1.0
  F  F18  1  0.120  0.304  0.490  1.0
  F  F19  1  0.397  0.423  0.282  1.0
  F  F20  1  0.440  0.035  0.634  1.0
  F  F21  1  0.768  0.163  0.577  1.0
  F  F22  1  0.060  0.035  0.134  1.0
  F  F23  1  0.732  0.163  0.077  1.0
[/CIF]
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