The material 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 one F(4) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra and corners with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-65°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with two equivalent Fe(1)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), 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   9.668
_cell_length_b   5.109
_cell_length_c   8.027
_cell_angle_alpha   51.725
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.281
_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  0.814  0.778  0.739  1.0
  Li  Li1  1  0.314  0.222  0.761  1.0
  Li  Li2  1  0.686  0.778  0.239  1.0
  Li  Li3  1  0.186  0.222  0.261  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  F  F8  1  0.883  0.197  0.511  1.0
  F  F9  1  0.382  0.262  0.526  1.0
  F  F10  1  0.898  0.417  0.752  1.0
  F  F11  1  0.616  0.873  0.752  1.0
  F  F12  1  0.398  0.583  0.748  1.0
  F  F13  1  0.116  0.127  0.748  1.0
  F  F14  1  0.882  0.738  0.974  1.0
  F  F15  1  0.383  0.803  0.989  1.0
  F  F16  1  0.617  0.197  0.011  1.0
  F  F17  1  0.118  0.262  0.026  1.0
  F  F18  1  0.884  0.873  0.252  1.0
  F  F19  1  0.602  0.417  0.252  1.0
  F  F20  1  0.384  0.127  0.248  1.0
  F  F21  1  0.102  0.583  0.248  1.0
  F  F22  1  0.618  0.738  0.474  1.0
  F  F23  1  0.117  0.803  0.489  1.0
[/CIF]
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The material 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 one F(4) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra and corners with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-65°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with two equivalent Fe(1)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), 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   9.668
_cell_length_b   5.109
_cell_length_c   8.027
_cell_angle_alpha   51.725
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.281
_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  0.814  0.778  0.739  1.0
  Li  Li1  1  0.314  0.222  0.761  1.0
  Li  Li2  1  0.686  0.778  0.239  1.0
  Li  Li3  1  0.186  0.222  0.261  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  F  F8  1  0.883  0.197  0.511  1.0
  F  F9  1  0.382  0.262  0.526  1.0
  F  F10  1  0.898  0.417  0.752  1.0
  F  F11  1  0.616  0.873  0.752  1.0
  F  F12  1  0.398  0.583  0.748  1.0
  F  F13  1  0.116  0.127  0.748  1.0
  F  F14  1  0.882  0.738  0.974  1.0
  F  F15  1  0.383  0.803  0.989  1.0
  F  F16  1  0.617  0.197  0.011  1.0
  F  F17  1  0.118  0.262  0.026  1.0
  F  F18  1  0.884  0.873  0.252  1.0
  F  F19  1  0.602  0.417  0.252  1.0
  F  F20  1  0.384  0.127  0.248  1.0
  F  F21  1  0.102  0.583  0.248  1.0
  F  F22  1  0.618  0.738  0.474  1.0
  F  F23  1  0.117  0.803  0.489  1.0
[/CIF]
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