The material described by Li4FeO3F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one F(2) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Fe(1), one O(3), one O(4), one O(5), and one F(1) atom. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(5), one O(6), and one F(1) atom. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one O(2), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Li(4), one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one O(4), one O(5), one O(6), and one F(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(7), one Li(8), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(4), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(6), one Li(7), one Li(8), and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one Li(6) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   5.357
_cell_length_c   7.829
_cell_angle_alpha   109.593
_cell_angle_beta   83.304
_cell_angle_gamma   113.253
_symmetry_Int_Tables_number   1
_cell_volume   191.738
_cell_formula_units_Z   2
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  0.761  0.049  0.922  1.0
  Li  Li1  1  0.257  0.494  0.917  1.0
  Li  Li2  1  0.216  0.176  0.715  1.0
  Li  Li3  1  0.747  0.258  0.504  1.0
  Li  Li4  1  0.238  0.763  0.500  1.0
  Li  Li5  1  0.785  0.813  0.279  1.0
  Li  Li6  1  0.744  0.517  0.082  1.0
  Li  Li7  1  0.260  0.930  0.052  1.0
  Fe  Fe8  1  0.781  0.595  0.738  1.0
  Fe  Fe9  1  0.235  0.406  0.289  1.0
  O  O10  1  0.971  0.826  0.879  1.0
  O  O11  1  0.507  0.304  0.897  1.0
  O  O12  1  0.002  0.425  0.698  1.0
  O  O13  1  0.343  0.169  0.492  1.0
  O  O14  1  0.998  0.578  0.307  1.0
  O  O15  1  0.489  0.687  0.110  1.0
  F  F16  1  0.657  0.831  0.499  1.0
  F  F17  1  0.010  0.178  0.121  1.0
[/CIF]
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The material described by Li4FeO3F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one F(2) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Fe(1), one O(3), one O(4), one O(5), and one F(1) atom. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(5), one O(6), and one F(1) atom. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one O(2), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Li(4), one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one O(4), one O(5), one O(6), and one F(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(7), one Li(8), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(4), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(6), one Li(7), one Li(8), and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one Li(6) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   5.357
_cell_length_c   7.829
_cell_angle_alpha   109.593
_cell_angle_beta   83.304
_cell_angle_gamma   113.253
_symmetry_Int_Tables_number   1
_cell_volume   191.738
_cell_formula_units_Z   2
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  0.761  0.049  0.922  1.0
  Li  Li1  1  0.257  0.494  0.917  1.0
  Li  Li2  1  0.216  0.176  0.715  1.0
  Li  Li3  1  0.747  0.258  0.504  1.0
  Li  Li4  1  0.238  0.763  0.500  1.0
  Li  Li5  1  0.785  0.813  0.279  1.0
  Li  Li6  1  0.744  0.517  0.082  1.0
  Li  Li7  1  0.260  0.930  0.052  1.0
  Fe  Fe8  1  0.781  0.595  0.738  1.0
  Fe  Fe9  1  0.235  0.406  0.289  1.0
  O  O10  1  0.971  0.826  0.879  1.0
  O  O11  1  0.507  0.304  0.897  1.0
  O  O12  1  0.002  0.425  0.698  1.0
  O  O13  1  0.343  0.169  0.492  1.0
  O  O14  1  0.998  0.578  0.307  1.0
  O  O15  1  0.489  0.687  0.110  1.0
  F  F16  1  0.657  0.831  0.499  1.0
  F  F17  1  0.010  0.178  0.121  1.0
[/CIF]
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