The material structure described by LiFeF3 crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. In the second Li site, Li(2) is bonded to four equivalent F(1) atoms to form corner-sharing LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing LiF6 octahedra. Fe(1) is bonded in a 6-coordinate geometry to one F(1), two equivalent F(3), and three equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(3) and three equivalent Fe(1) atoms. In the third F site, F(3) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.812
_cell_length_b   8.812
_cell_length_c   6.203
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.649
_cell_formula_units_Z   8
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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.250  0.250  0.750  1.0
  Li  Li3  1  0.750  0.250  0.250  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.250  0.750  0.250  1.0
  Li  Li7  1  0.750  0.750  0.750  1.0
  Fe  Fe8  1  0.336  0.909  0.716  1.0
  Fe  Fe9  1  0.409  0.164  0.216  1.0
  Fe  Fe10  1  0.091  0.336  0.284  1.0
  Fe  Fe11  1  0.164  0.591  0.784  1.0
  Fe  Fe12  1  0.836  0.409  0.784  1.0
  Fe  Fe13  1  0.909  0.664  0.284  1.0
  Fe  Fe14  1  0.591  0.836  0.216  1.0
  Fe  Fe15  1  0.664  0.091  0.716  1.0
  F  F16  1  0.163  0.049  0.671  1.0
  F  F17  1  0.633  0.054  0.297  1.0
  F  F18  1  0.195  0.186  0.068  1.0
  F  F19  1  0.446  0.133  0.797  1.0
  F  F20  1  0.951  0.163  0.329  1.0
  F  F21  1  0.814  0.195  0.932  1.0
  F  F22  1  0.686  0.305  0.568  1.0
  F  F23  1  0.549  0.337  0.171  1.0
  F  F24  1  0.054  0.367  0.703  1.0
  F  F25  1  0.305  0.314  0.432  1.0
  F  F26  1  0.867  0.446  0.203  1.0
  F  F27  1  0.337  0.451  0.829  1.0
  F  F28  1  0.663  0.549  0.829  1.0
  F  F29  1  0.133  0.554  0.203  1.0
  F  F30  1  0.695  0.686  0.432  1.0
  F  F31  1  0.946  0.633  0.703  1.0
  F  F32  1  0.451  0.663  0.171  1.0
  F  F33  1  0.314  0.695  0.568  1.0
  F  F34  1  0.186  0.805  0.932  1.0
  F  F35  1  0.049  0.837  0.329  1.0
  F  F36  1  0.554  0.867  0.797  1.0
  F  F37  1  0.805  0.814  0.068  1.0
  F  F38  1  0.367  0.946  0.297  1.0
  F  F39  1  0.837  0.951  0.671  1.0
[/CIF]
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The material structure described by LiFeF3 crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. In the second Li site, Li(2) is bonded to four equivalent F(1) atoms to form corner-sharing LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing LiF6 octahedra. Fe(1) is bonded in a 6-coordinate geometry to one F(1), two equivalent F(3), and three equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(3) and three equivalent Fe(1) atoms. In the third F site, F(3) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.812
_cell_length_b   8.812
_cell_length_c   6.203
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.649
_cell_formula_units_Z   8
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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.250  0.250  0.750  1.0
  Li  Li3  1  0.750  0.250  0.250  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.250  0.750  0.250  1.0
  Li  Li7  1  0.750  0.750  0.750  1.0
  Fe  Fe8  1  0.336  0.909  0.716  1.0
  Fe  Fe9  1  0.409  0.164  0.216  1.0
  Fe  Fe10  1  0.091  0.336  0.284  1.0
  Fe  Fe11  1  0.164  0.591  0.784  1.0
  Fe  Fe12  1  0.836  0.409  0.784  1.0
  Fe  Fe13  1  0.909  0.664  0.284  1.0
  Fe  Fe14  1  0.591  0.836  0.216  1.0
  Fe  Fe15  1  0.664  0.091  0.716  1.0
  F  F16  1  0.163  0.049  0.671  1.0
  F  F17  1  0.633  0.054  0.297  1.0
  F  F18  1  0.195  0.186  0.068  1.0
  F  F19  1  0.446  0.133  0.797  1.0
  F  F20  1  0.951  0.163  0.329  1.0
  F  F21  1  0.814  0.195  0.932  1.0
  F  F22  1  0.686  0.305  0.568  1.0
  F  F23  1  0.549  0.337  0.171  1.0
  F  F24  1  0.054  0.367  0.703  1.0
  F  F25  1  0.305  0.314  0.432  1.0
  F  F26  1  0.867  0.446  0.203  1.0
  F  F27  1  0.337  0.451  0.829  1.0
  F  F28  1  0.663  0.549  0.829  1.0
  F  F29  1  0.133  0.554  0.203  1.0
  F  F30  1  0.695  0.686  0.432  1.0
  F  F31  1  0.946  0.633  0.703  1.0
  F  F32  1  0.451  0.663  0.171  1.0
  F  F33  1  0.314  0.695  0.568  1.0
  F  F34  1  0.186  0.805  0.932  1.0
  F  F35  1  0.049  0.837  0.329  1.0
  F  F36  1  0.554  0.867  0.797  1.0
  F  F37  1  0.805  0.814  0.068  1.0
  F  F38  1  0.367  0.946  0.297  1.0
  F  F39  1  0.837  0.951  0.671  1.0
[/CIF]
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