The crystal structure described by Li4Fe3OF8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent F(4), and two equivalent F(8) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Fe(3), one F(1), one F(2), and one F(7) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent F(3) and two equivalent F(8) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Fe(2), one O(1), one F(1), one F(5), and one F(7) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one O(1) and one F(3) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Li(4), two equivalent O(1), one F(1), and one F(6) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent F(2), and two equivalent F(4) atoms. O(1) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), and two equivalent Fe(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2), one Li(4), and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Li(3) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(3) atoms. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Li(4) atom. In the sixth F site, F(6) is bonded in a 1-coordinate geometry to one Fe(2) atom. In the seventh F site, F(7) is bonded in a 1-coordinate geometry to one Li(2) and one Li(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Li(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.934
_cell_length_b   5.142
_cell_length_c   11.664
_cell_angle_alpha   102.100
_cell_angle_beta   89.867
_cell_angle_gamma   106.521
_symmetry_Int_Tables_number   1
_cell_volume   164.630
_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  0.132  0.154  0.561  1.0
  Li  Li1  1  0.230  0.712  0.877  1.0
  Li  Li2  1  0.857  0.813  0.448  1.0
  Li  Li3  1  0.009  0.031  0.992  1.0
  Fe  Fe4  1  0.575  0.625  0.270  1.0
  Fe  Fe5  1  0.762  0.287  0.123  1.0
  Fe  Fe6  1  0.433  0.461  0.703  1.0
  O  O7  1  0.128  0.946  0.161  1.0
  F  F8  1  0.634  0.374  0.948  1.0
  F  F9  1  0.092  0.737  0.725  1.0
  F  F10  1  0.182  0.576  0.403  1.0
  F  F11  1  0.788  0.371  0.606  1.0
  F  F12  1  0.880  0.086  0.830  1.0
  F  F13  1  0.910  0.260  0.287  1.0
  F  F14  1  0.374  0.670  0.042  1.0
  F  F15  1  0.487  0.927  0.526  1.0
[/CIF]
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The crystal structure described by Li4Fe3OF8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent F(4), and two equivalent F(8) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Fe(3), one F(1), one F(2), and one F(7) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent F(3) and two equivalent F(8) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Fe(2), one O(1), one F(1), one F(5), and one F(7) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one O(1) and one F(3) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Li(4), two equivalent O(1), one F(1), and one F(6) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent F(2), and two equivalent F(4) atoms. O(1) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), and two equivalent Fe(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2), one Li(4), and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Li(3) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(3) atoms. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Li(4) atom. In the sixth F site, F(6) is bonded in a 1-coordinate geometry to one Fe(2) atom. In the seventh F site, F(7) is bonded in a 1-coordinate geometry to one Li(2) and one Li(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Li(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.934
_cell_length_b   5.142
_cell_length_c   11.664
_cell_angle_alpha   102.100
_cell_angle_beta   89.867
_cell_angle_gamma   106.521
_symmetry_Int_Tables_number   1
_cell_volume   164.630
_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  0.132  0.154  0.561  1.0
  Li  Li1  1  0.230  0.712  0.877  1.0
  Li  Li2  1  0.857  0.813  0.448  1.0
  Li  Li3  1  0.009  0.031  0.992  1.0
  Fe  Fe4  1  0.575  0.625  0.270  1.0
  Fe  Fe5  1  0.762  0.287  0.123  1.0
  Fe  Fe6  1  0.433  0.461  0.703  1.0
  O  O7  1  0.128  0.946  0.161  1.0
  F  F8  1  0.634  0.374  0.948  1.0
  F  F9  1  0.092  0.737  0.725  1.0
  F  F10  1  0.182  0.576  0.403  1.0
  F  F11  1  0.788  0.371  0.606  1.0
  F  F12  1  0.880  0.086  0.830  1.0
  F  F13  1  0.910  0.260  0.287  1.0
  F  F14  1  0.374  0.670  0.042  1.0
  F  F15  1  0.487  0.927  0.526  1.0
[/CIF]
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