The material structure described by Li4CoO3F 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), one O(6), 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), one F(1), and one F(2) 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(5) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to 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(3), one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one O(3), one O(5), one O(6), and one F(1) atom. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one F(2) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the second Co site, Co(2) is bonded in a distorted water-like geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(7), one Li(8), and one Co(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Co(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), one Li(7), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Li(7), one Li(8), and one Co(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Li(8) atom. is represented by the CIF file [CIF]
data_Li4CoO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.347
_cell_length_c   7.759
_cell_angle_alpha   109.982
_cell_angle_beta   82.912
_cell_angle_gamma   113.650
_symmetry_Int_Tables_number   1
_cell_volume   186.589
_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  0.740  0.759  0.994  1.0
  Li  Li1  1  0.284  0.815  0.781  1.0
  Li  Li2  1  0.243  0.511  0.583  1.0
  Li  Li3  1  0.754  0.927  0.558  1.0
  Li  Li4  1  0.245  0.053  0.427  1.0
  Li  Li5  1  0.770  0.487  0.422  1.0
  Li  Li6  1  0.726  0.186  0.214  1.0
  Li  Li7  1  0.247  0.253  0.000  1.0
  Co  Co8  1  0.741  0.408  0.794  1.0
  Co  Co9  1  0.305  0.603  0.242  1.0
  O  O10  1  0.834  0.162  0.985  1.0
  O  O11  1  0.502  0.583  0.801  1.0
  O  O12  1  0.984  0.689  0.607  1.0
  O  O13  1  0.460  0.839  0.376  1.0
  O  O14  1  0.012  0.301  0.398  1.0
  O  O15  1  0.501  0.426  0.193  1.0
  F  F16  1  0.507  0.183  0.621  1.0
  F  F17  1  0.146  0.816  0.003  1.0
[/CIF]
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The material structure described by Li4CoO3F 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), one O(6), 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), one F(1), and one F(2) 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(5) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to 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(3), one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one O(3), one O(5), one O(6), and one F(1) atom. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one F(2) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the second Co site, Co(2) is bonded in a distorted water-like geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(7), one Li(8), and one Co(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Co(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), one Li(7), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Li(7), one Li(8), and one Co(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(6), and one Co(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Li(8) atom. is represented by the CIF file [CIF]
data_Li4CoO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.347
_cell_length_c   7.759
_cell_angle_alpha   109.982
_cell_angle_beta   82.912
_cell_angle_gamma   113.650
_symmetry_Int_Tables_number   1
_cell_volume   186.589
_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  0.740  0.759  0.994  1.0
  Li  Li1  1  0.284  0.815  0.781  1.0
  Li  Li2  1  0.243  0.511  0.583  1.0
  Li  Li3  1  0.754  0.927  0.558  1.0
  Li  Li4  1  0.245  0.053  0.427  1.0
  Li  Li5  1  0.770  0.487  0.422  1.0
  Li  Li6  1  0.726  0.186  0.214  1.0
  Li  Li7  1  0.247  0.253  0.000  1.0
  Co  Co8  1  0.741  0.408  0.794  1.0
  Co  Co9  1  0.305  0.603  0.242  1.0
  O  O10  1  0.834  0.162  0.985  1.0
  O  O11  1  0.502  0.583  0.801  1.0
  O  O12  1  0.984  0.689  0.607  1.0
  O  O13  1  0.460  0.839  0.376  1.0
  O  O14  1  0.012  0.301  0.398  1.0
  O  O15  1  0.501  0.426  0.193  1.0
  F  F16  1  0.507  0.183  0.621  1.0
  F  F17  1  0.146  0.816  0.003  1.0
[/CIF]
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