The material described by LiNiPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) and one F(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. P(1) is bonded in a distorted L-shaped geometry to one O(1), one O(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 5-coordinate geometry to two equivalent Li(1), one Ni(1), one P(1), and one F(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ni(1) and one P(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one Ni(2), and one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.321
_cell_length_c   7.249
_cell_angle_alpha   109.026
_cell_angle_beta   105.945
_cell_angle_gamma   98.647
_symmetry_Int_Tables_number   1
_cell_volume   175.974
_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  0.729  0.368  0.198  1.0
  Li  Li1  1  0.271  0.632  0.802  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.687  0.354  0.762  1.0
  P  P5  1  0.313  0.646  0.238  1.0
  O  O6  1  0.625  0.756  0.076  1.0
  O  O7  1  0.305  0.341  0.345  1.0
  O  O8  1  0.695  0.659  0.655  1.0
  O  O9  1  0.257  0.791  0.394  1.0
  O  O10  1  0.375  0.244  0.924  1.0
  O  O11  1  0.743  0.209  0.606  1.0
  O  O12  1  0.111  0.660  0.122  1.0
  O  O13  1  0.889  0.340  0.878  1.0
  F  F14  1  0.866  0.065  0.266  1.0
  F  F15  1  0.134  0.935  0.734  1.0
[/CIF]
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The material described by LiNiPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) and one F(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. P(1) is bonded in a distorted L-shaped geometry to one O(1), one O(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 5-coordinate geometry to two equivalent Li(1), one Ni(1), one P(1), and one F(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ni(1) and one P(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one Ni(2), and one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.321
_cell_length_c   7.249
_cell_angle_alpha   109.026
_cell_angle_beta   105.945
_cell_angle_gamma   98.647
_symmetry_Int_Tables_number   1
_cell_volume   175.974
_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  0.729  0.368  0.198  1.0
  Li  Li1  1  0.271  0.632  0.802  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.687  0.354  0.762  1.0
  P  P5  1  0.313  0.646  0.238  1.0
  O  O6  1  0.625  0.756  0.076  1.0
  O  O7  1  0.305  0.341  0.345  1.0
  O  O8  1  0.695  0.659  0.655  1.0
  O  O9  1  0.257  0.791  0.394  1.0
  O  O10  1  0.375  0.244  0.924  1.0
  O  O11  1  0.743  0.209  0.606  1.0
  O  O12  1  0.111  0.660  0.122  1.0
  O  O13  1  0.889  0.340  0.878  1.0
  F  F14  1  0.866  0.065  0.266  1.0
  F  F15  1  0.134  0.935  0.734  1.0
[/CIF]
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