The material described by LiCoPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted single-bond geometry to one Co(1), one Co(2), and one O(3) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent P(1), and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Li(1), two equivalent P(1), two equivalent O(3), and two equivalent F(1) atoms. P(1) is bonded in a 2-coordinate geometry to one Co(1), one Co(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one F(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Co(1) and one F(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one P(1) atom. F(1) is bonded in a distorted single-bond geometry to one Co(2), one O(1), and one O(2) atom. is represented by the CIF file [CIF]
data_LiCoPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   5.250
_cell_length_c   7.196
_cell_angle_alpha   109.315
_cell_angle_beta   105.913
_cell_angle_gamma   99.362
_symmetry_Int_Tables_number   1
_cell_volume   170.576
_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  0.531  0.172  0.200  1.0
  Li  Li1  1  0.469  0.828  0.800  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.931  0.606  0.757  1.0
  P  P5  1  0.069  0.394  0.243  1.0
  O  O6  1  0.543  0.675  0.089  1.0
  O  O7  1  0.967  0.989  0.343  1.0
  O  O8  1  0.033  0.011  0.657  1.0
  O  O9  1  0.835  0.374  0.406  1.0
  O  O10  1  0.457  0.325  0.911  1.0
  O  O11  1  0.165  0.626  0.594  1.0
  O  O12  1  0.013  0.545  0.112  1.0
  O  O13  1  0.987  0.455  0.888  1.0
  F  F14  1  0.601  0.787  0.274  1.0
  F  F15  1  0.399  0.213  0.726  1.0
[/CIF]
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The material described by LiCoPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted single-bond geometry to one Co(1), one Co(2), and one O(3) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent P(1), and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Li(1), two equivalent P(1), two equivalent O(3), and two equivalent F(1) atoms. P(1) is bonded in a 2-coordinate geometry to one Co(1), one Co(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one F(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Co(1) and one F(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one P(1) atom. F(1) is bonded in a distorted single-bond geometry to one Co(2), one O(1), and one O(2) atom. is represented by the CIF file [CIF]
data_LiCoPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   5.250
_cell_length_c   7.196
_cell_angle_alpha   109.315
_cell_angle_beta   105.913
_cell_angle_gamma   99.362
_symmetry_Int_Tables_number   1
_cell_volume   170.576
_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  0.531  0.172  0.200  1.0
  Li  Li1  1  0.469  0.828  0.800  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.931  0.606  0.757  1.0
  P  P5  1  0.069  0.394  0.243  1.0
  O  O6  1  0.543  0.675  0.089  1.0
  O  O7  1  0.967  0.989  0.343  1.0
  O  O8  1  0.033  0.011  0.657  1.0
  O  O9  1  0.835  0.374  0.406  1.0
  O  O10  1  0.457  0.325  0.911  1.0
  O  O11  1  0.165  0.626  0.594  1.0
  O  O12  1  0.013  0.545  0.112  1.0
  O  O13  1  0.987  0.455  0.888  1.0
  F  F14  1  0.601  0.787  0.274  1.0
  F  F15  1  0.399  0.213  0.726  1.0
[/CIF]
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