The material structure described by LiFe8(O3F)4 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 45-53°. 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 45-53°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles range from 51-53°. 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 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 45-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. 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 trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to 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   5.970
_cell_length_b   6.456
_cell_length_c   7.825
_cell_angle_alpha   88.618
_cell_angle_beta   112.432
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   278.709
_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  0.918  0.250  0.250  1.0
  Fe  Fe1  1  0.506  0.998  0.995  1.0
  Fe  Fe2  1  0.000  0.995  0.991  1.0
  Fe  Fe3  1  0.727  0.507  0.943  1.0
  Fe  Fe4  1  0.261  0.496  0.008  1.0
  Fe  Fe5  1  0.503  0.004  0.492  1.0
  Fe  Fe6  1  0.034  0.993  0.557  1.0
  Fe  Fe7  1  0.760  0.502  0.505  1.0
  Fe  Fe8  1  0.259  0.505  0.509  1.0
  O  O9  1  0.835  0.983  0.154  1.0
  O  O10  1  0.522  0.307  0.016  1.0
  O  O11  1  0.008  0.306  0.019  1.0
  O  O12  1  0.493  0.693  0.981  1.0
  O  O13  1  0.757  0.193  0.484  1.0
  O  O14  1  0.239  0.194  0.481  1.0
  O  O15  1  0.001  0.692  0.981  1.0
  O  O16  1  0.169  0.017  0.824  1.0
  O  O17  1  0.931  0.517  0.346  1.0
  O  O18  1  0.595  0.483  0.676  1.0
  O  O19  1  0.762  0.807  0.519  1.0
  O  O20  1  0.270  0.808  0.519  1.0
  F  F21  1  0.354  0.987  0.197  1.0
  F  F22  1  0.651  0.019  0.790  1.0
  F  F23  1  0.407  0.513  0.303  1.0
  F  F24  1  0.111  0.481  0.710  1.0
[/CIF]
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The material structure described by LiFe8(O3F)4 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 45-53°. 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 45-53°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles range from 51-53°. 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 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 45-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. 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 trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to 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   5.970
_cell_length_b   6.456
_cell_length_c   7.825
_cell_angle_alpha   88.618
_cell_angle_beta   112.432
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   278.709
_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  0.918  0.250  0.250  1.0
  Fe  Fe1  1  0.506  0.998  0.995  1.0
  Fe  Fe2  1  0.000  0.995  0.991  1.0
  Fe  Fe3  1  0.727  0.507  0.943  1.0
  Fe  Fe4  1  0.261  0.496  0.008  1.0
  Fe  Fe5  1  0.503  0.004  0.492  1.0
  Fe  Fe6  1  0.034  0.993  0.557  1.0
  Fe  Fe7  1  0.760  0.502  0.505  1.0
  Fe  Fe8  1  0.259  0.505  0.509  1.0
  O  O9  1  0.835  0.983  0.154  1.0
  O  O10  1  0.522  0.307  0.016  1.0
  O  O11  1  0.008  0.306  0.019  1.0
  O  O12  1  0.493  0.693  0.981  1.0
  O  O13  1  0.757  0.193  0.484  1.0
  O  O14  1  0.239  0.194  0.481  1.0
  O  O15  1  0.001  0.692  0.981  1.0
  O  O16  1  0.169  0.017  0.824  1.0
  O  O17  1  0.931  0.517  0.346  1.0
  O  O18  1  0.595  0.483  0.676  1.0
  O  O19  1  0.762  0.807  0.519  1.0
  O  O20  1  0.270  0.808  0.519  1.0
  F  F21  1  0.354  0.987  0.197  1.0
  F  F22  1  0.651  0.019  0.790  1.0
  F  F23  1  0.407  0.513  0.303  1.0
  F  F24  1  0.111  0.481  0.710  1.0
[/CIF]
.