The compound 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 one F(4) atom to form LiF4 tetrahedra that share corners with five equivalent Fe(1)F5 trigonal bipyramids. Fe(1) is bonded to one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form FeF5 trigonal bipyramids that share corners with five equivalent Li(1)F4 tetrahedra and  an edgeedge with one Fe(1)F5 trigonal bipyramid. 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 linear geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.781
_cell_length_b   6.054
_cell_length_c   10.477
_cell_angle_alpha   57.868
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.923
_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  0.031  0.678  0.233  1.0
  Li  Li1  1  0.531  0.322  0.267  1.0
  Li  Li2  1  0.469  0.678  0.733  1.0
  Li  Li3  1  0.969  0.322  0.767  1.0
  Fe  Fe4  1  0.320  0.330  0.560  1.0
  Fe  Fe5  1  0.820  0.670  0.940  1.0
  Fe  Fe6  1  0.180  0.330  0.060  1.0
  Fe  Fe7  1  0.680  0.670  0.440  1.0
  F  F8  1  0.193  0.258  0.729  1.0
  F  F9  1  0.154  0.492  0.413  1.0
  F  F10  1  0.854  0.006  0.895  1.0
  F  F11  1  0.511  0.474  0.394  1.0
  F  F12  1  0.011  0.526  0.106  1.0
  F  F13  1  0.654  0.508  0.087  1.0
  F  F14  1  0.354  0.994  0.605  1.0
  F  F15  1  0.307  0.258  0.229  1.0
  F  F16  1  0.693  0.742  0.771  1.0
  F  F17  1  0.646  0.006  0.395  1.0
  F  F18  1  0.346  0.492  0.913  1.0
  F  F19  1  0.989  0.474  0.894  1.0
  F  F20  1  0.489  0.526  0.606  1.0
  F  F21  1  0.146  0.994  0.105  1.0
  F  F22  1  0.846  0.508  0.587  1.0
  F  F23  1  0.807  0.742  0.271  1.0
[/CIF]
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The compound 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 one F(4) atom to form LiF4 tetrahedra that share corners with five equivalent Fe(1)F5 trigonal bipyramids. Fe(1) is bonded to one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form FeF5 trigonal bipyramids that share corners with five equivalent Li(1)F4 tetrahedra and  an edgeedge with one Fe(1)F5 trigonal bipyramid. 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 linear geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.781
_cell_length_b   6.054
_cell_length_c   10.477
_cell_angle_alpha   57.868
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.923
_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  0.031  0.678  0.233  1.0
  Li  Li1  1  0.531  0.322  0.267  1.0
  Li  Li2  1  0.469  0.678  0.733  1.0
  Li  Li3  1  0.969  0.322  0.767  1.0
  Fe  Fe4  1  0.320  0.330  0.560  1.0
  Fe  Fe5  1  0.820  0.670  0.940  1.0
  Fe  Fe6  1  0.180  0.330  0.060  1.0
  Fe  Fe7  1  0.680  0.670  0.440  1.0
  F  F8  1  0.193  0.258  0.729  1.0
  F  F9  1  0.154  0.492  0.413  1.0
  F  F10  1  0.854  0.006  0.895  1.0
  F  F11  1  0.511  0.474  0.394  1.0
  F  F12  1  0.011  0.526  0.106  1.0
  F  F13  1  0.654  0.508  0.087  1.0
  F  F14  1  0.354  0.994  0.605  1.0
  F  F15  1  0.307  0.258  0.229  1.0
  F  F16  1  0.693  0.742  0.771  1.0
  F  F17  1  0.646  0.006  0.395  1.0
  F  F18  1  0.346  0.492  0.913  1.0
  F  F19  1  0.989  0.474  0.894  1.0
  F  F20  1  0.489  0.526  0.606  1.0
  F  F21  1  0.146  0.994  0.105  1.0
  F  F22  1  0.846  0.508  0.587  1.0
  F  F23  1  0.807  0.742  0.271  1.0
[/CIF]
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