The compound described by LiFeF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Fe(1)F4 tetrahedra, corners with four equivalent Fe(2)F4 tetrahedra, and edges with two equivalent Li(2)F6 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Fe(2)F4 tetrahedra, corners with four equivalent Fe(1)F4 tetrahedra,  an edgeedge with one Li(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form FeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra and corners with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 16-60°. In the second Fe site, Fe(2) is bonded to two equivalent F(3) and two equivalent F(5) atoms to form FeF4 tetrahedra that share corners with two equivalent Li(2)F6 octahedra and corners with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 20-59°. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted edge-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a bent 150 degrees 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(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(2) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.031
_cell_length_b   7.031
_cell_length_c   7.146
_cell_angle_alpha   76.135
_cell_angle_beta   76.135
_cell_angle_gamma   83.178
_symmetry_Int_Tables_number   1
_cell_volume   332.290
_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  0.797  0.797  0.858  1.0
  Li  Li1  1  0.819  0.181  0.500  1.0
  Li  Li2  1  0.181  0.819  0.500  1.0
  Li  Li3  1  0.203  0.203  0.142  1.0
  Fe  Fe4  1  0.731  0.731  0.409  1.0
  Fe  Fe5  1  0.753  0.247  0.000  1.0
  Fe  Fe6  1  0.247  0.753  0.000  1.0
  Fe  Fe7  1  0.269  0.269  0.591  1.0
  F  F8  1  0.859  0.859  0.540  1.0
  F  F9  1  0.806  0.806  0.136  1.0
  F  F10  1  0.506  0.796  0.886  1.0
  F  F11  1  0.796  0.506  0.886  1.0
  F  F12  1  0.468  0.798  0.474  1.0
  F  F13  1  0.798  0.468  0.474  1.0
  F  F14  1  0.807  0.112  0.796  1.0
  F  F15  1  0.112  0.807  0.796  1.0
  F  F16  1  0.888  0.193  0.204  1.0
  F  F17  1  0.193  0.888  0.204  1.0
  F  F18  1  0.532  0.202  0.526  1.0
  F  F19  1  0.202  0.532  0.526  1.0
  F  F20  1  0.204  0.494  0.114  1.0
  F  F21  1  0.494  0.204  0.114  1.0
  F  F22  1  0.194  0.194  0.864  1.0
  F  F23  1  0.141  0.141  0.460  1.0
[/CIF]
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The compound described by LiFeF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Fe(1)F4 tetrahedra, corners with four equivalent Fe(2)F4 tetrahedra, and edges with two equivalent Li(2)F6 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Fe(2)F4 tetrahedra, corners with four equivalent Fe(1)F4 tetrahedra,  an edgeedge with one Li(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form FeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra and corners with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 16-60°. In the second Fe site, Fe(2) is bonded to two equivalent F(3) and two equivalent F(5) atoms to form FeF4 tetrahedra that share corners with two equivalent Li(2)F6 octahedra and corners with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 20-59°. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted edge-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a bent 150 degrees 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(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(2) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.031
_cell_length_b   7.031
_cell_length_c   7.146
_cell_angle_alpha   76.135
_cell_angle_beta   76.135
_cell_angle_gamma   83.178
_symmetry_Int_Tables_number   1
_cell_volume   332.290
_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  0.797  0.797  0.858  1.0
  Li  Li1  1  0.819  0.181  0.500  1.0
  Li  Li2  1  0.181  0.819  0.500  1.0
  Li  Li3  1  0.203  0.203  0.142  1.0
  Fe  Fe4  1  0.731  0.731  0.409  1.0
  Fe  Fe5  1  0.753  0.247  0.000  1.0
  Fe  Fe6  1  0.247  0.753  0.000  1.0
  Fe  Fe7  1  0.269  0.269  0.591  1.0
  F  F8  1  0.859  0.859  0.540  1.0
  F  F9  1  0.806  0.806  0.136  1.0
  F  F10  1  0.506  0.796  0.886  1.0
  F  F11  1  0.796  0.506  0.886  1.0
  F  F12  1  0.468  0.798  0.474  1.0
  F  F13  1  0.798  0.468  0.474  1.0
  F  F14  1  0.807  0.112  0.796  1.0
  F  F15  1  0.112  0.807  0.796  1.0
  F  F16  1  0.888  0.193  0.204  1.0
  F  F17  1  0.193  0.888  0.204  1.0
  F  F18  1  0.532  0.202  0.526  1.0
  F  F19  1  0.202  0.532  0.526  1.0
  F  F20  1  0.204  0.494  0.114  1.0
  F  F21  1  0.494  0.204  0.114  1.0
  F  F22  1  0.194  0.194  0.864  1.0
  F  F23  1  0.141  0.141  0.460  1.0
[/CIF]
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