The structure described by LiFe8(O3F)4 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent F(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with three equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with three equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form a mixture of distorted corner and edge-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles range from 45-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 41-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom to form corner-sharing OLiFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_LiFe8(O3F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.975
_cell_length_b   6.445
_cell_length_c   7.925
_cell_angle_alpha   90.070
_cell_angle_beta   112.149
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   282.634
_cell_formula_units_Z   1
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  0.531  0.750  0.250  1.0
  Fe  Fe1  1  0.493  0.010  0.988  1.0
  Fe  Fe2  1  0.007  0.997  0.009  1.0
  Fe  Fe3  1  0.778  0.500  0.055  1.0
  Fe  Fe4  1  0.233  0.493  0.974  1.0
  Fe  Fe5  1  0.509  0.007  0.526  1.0
  Fe  Fe6  1  0.973  1.000  0.445  1.0
  Fe  Fe7  1  0.755  0.490  0.512  1.0
  Fe  Fe8  1  0.248  0.503  0.491  1.0
  O  O9  1  0.828  0.996  0.173  1.0
  O  O10  1  0.503  0.310  0.999  1.0
  O  O11  1  0.998  0.304  0.006  1.0
  O  O12  1  0.500  0.695  0.008  1.0
  O  O13  1  0.754  0.190  0.501  1.0
  O  O14  1  0.242  0.196  0.494  1.0
  O  O15  1  0.006  0.691  0.008  1.0
  O  O16  1  0.167  0.003  0.844  1.0
  O  O17  1  0.905  0.504  0.327  1.0
  O  O18  1  0.573  0.497  0.656  1.0
  O  O19  1  0.741  0.805  0.491  1.0
  O  O20  1  0.248  0.809  0.492  1.0
  F  F21  1  0.358  0.998  0.208  1.0
  F  F22  1  0.654  0.997  0.802  1.0
  F  F23  1  0.401  0.502  0.292  1.0
  F  F24  1  0.102  0.503  0.698  1.0
[/CIF]
.
The structure described by LiFe8(O3F)4 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent F(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with three equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with three equivalent Fe(3)O5 square pyramids, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form a mixture of distorted corner and edge-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles range from 45-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 41-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom to form corner-sharing OLiFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_LiFe8(O3F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.975
_cell_length_b   6.445
_cell_length_c   7.925
_cell_angle_alpha   90.070
_cell_angle_beta   112.149
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   282.634
_cell_formula_units_Z   1
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  0.531  0.750  0.250  1.0
  Fe  Fe1  1  0.493  0.010  0.988  1.0
  Fe  Fe2  1  0.007  0.997  0.009  1.0
  Fe  Fe3  1  0.778  0.500  0.055  1.0
  Fe  Fe4  1  0.233  0.493  0.974  1.0
  Fe  Fe5  1  0.509  0.007  0.526  1.0
  Fe  Fe6  1  0.973  1.000  0.445  1.0
  Fe  Fe7  1  0.755  0.490  0.512  1.0
  Fe  Fe8  1  0.248  0.503  0.491  1.0
  O  O9  1  0.828  0.996  0.173  1.0
  O  O10  1  0.503  0.310  0.999  1.0
  O  O11  1  0.998  0.304  0.006  1.0
  O  O12  1  0.500  0.695  0.008  1.0
  O  O13  1  0.754  0.190  0.501  1.0
  O  O14  1  0.242  0.196  0.494  1.0
  O  O15  1  0.006  0.691  0.008  1.0
  O  O16  1  0.167  0.003  0.844  1.0
  O  O17  1  0.905  0.504  0.327  1.0
  O  O18  1  0.573  0.497  0.656  1.0
  O  O19  1  0.741  0.805  0.491  1.0
  O  O20  1  0.248  0.809  0.492  1.0
  F  F21  1  0.358  0.998  0.208  1.0
  F  F22  1  0.654  0.997  0.802  1.0
  F  F23  1  0.401  0.502  0.292  1.0
  F  F24  1  0.102  0.503  0.698  1.0
[/CIF]
.