The material described by LiCuPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 1-coordinate geometry to one Cu(1), one O(1), one O(2), one O(4), and one F(1) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent Li(1), two equivalent O(1), and two equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(3) atoms. P(1) is bonded in a distorted single-bond geometry to one O(3), one O(4), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Cu(1), two equivalent P(1), one O(4), and one F(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one P(1), one O(1), and one F(1) atom. F(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), one O(1), and one O(4) atom. is represented by the CIF file [CIF]
data_LiCuPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.252
_cell_length_b   5.227
_cell_length_c   7.273
_cell_angle_alpha   108.909
_cell_angle_beta   104.393
_cell_angle_gamma   98.009
_symmetry_Int_Tables_number   1
_cell_volume   177.622
_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  0.922  0.183  0.193  1.0
  Li  Li1  1  0.078  0.817  0.807  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.452  0.599  0.759  1.0
  P  P5  1  0.548  0.401  0.241  1.0
  O  O6  1  0.705  0.662  0.083  1.0
  O  O7  1  0.643  0.986  0.346  1.0
  O  O8  1  0.357  0.014  0.654  1.0
  O  O9  1  0.646  0.396  0.396  1.0
  O  O10  1  0.295  0.338  0.917  1.0
  O  O11  1  0.354  0.604  0.604  1.0
  O  O12  1  0.238  0.526  0.130  1.0
  O  O13  1  0.762  0.474  0.870  1.0
  F  F14  1  0.111  0.816  0.251  1.0
  F  F15  1  0.889  0.184  0.749  1.0
[/CIF]
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The material described by LiCuPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 1-coordinate geometry to one Cu(1), one O(1), one O(2), one O(4), and one F(1) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent Li(1), two equivalent O(1), and two equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(3) atoms. P(1) is bonded in a distorted single-bond geometry to one O(3), one O(4), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Cu(1), two equivalent P(1), one O(4), and one F(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one P(1), one O(1), and one F(1) atom. F(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), one O(1), and one O(4) atom. is represented by the CIF file [CIF]
data_LiCuPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.252
_cell_length_b   5.227
_cell_length_c   7.273
_cell_angle_alpha   108.909
_cell_angle_beta   104.393
_cell_angle_gamma   98.009
_symmetry_Int_Tables_number   1
_cell_volume   177.622
_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  0.922  0.183  0.193  1.0
  Li  Li1  1  0.078  0.817  0.807  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.452  0.599  0.759  1.0
  P  P5  1  0.548  0.401  0.241  1.0
  O  O6  1  0.705  0.662  0.083  1.0
  O  O7  1  0.643  0.986  0.346  1.0
  O  O8  1  0.357  0.014  0.654  1.0
  O  O9  1  0.646  0.396  0.396  1.0
  O  O10  1  0.295  0.338  0.917  1.0
  O  O11  1  0.354  0.604  0.604  1.0
  O  O12  1  0.238  0.526  0.130  1.0
  O  O13  1  0.762  0.474  0.870  1.0
  F  F14  1  0.111  0.816  0.251  1.0
  F  F15  1  0.889  0.184  0.749  1.0
[/CIF]
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