The crystal structure described by Li2NiPO4F crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(2) atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent Ni(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Li(3)O4F2 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form distorted LiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O4F trigonal bipyramid, and faces with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(8), and one F(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), one O(6), one O(8), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-55°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4F trigonal bipyramids, and faces with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F trigonal bipyramid, and  an edgeedge with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 26-54°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, and  a cornercorner with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Ni(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Ni(1), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2NiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.308
_cell_length_b   5.344
_cell_length_c   7.380
_cell_angle_alpha   107.090
_cell_angle_beta   108.191
_cell_angle_gamma   94.689
_symmetry_Int_Tables_number   1
_cell_volume   186.571
_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  0.233  0.586  0.154  1.0
  Li  Li1  1  0.441  0.131  0.848  1.0
  Li  Li2  1  0.501  0.993  0.484  1.0
  Li  Li3  1  0.804  0.442  0.829  1.0
  Ni  Ni4  1  0.996  0.001  0.007  1.0
  Ni  Ni5  1  0.986  0.986  0.489  1.0
  P  P6  1  0.661  0.368  0.243  1.0
  P  P7  1  0.337  0.628  0.765  1.0
  O  O8  1  0.270  0.789  0.618  1.0
  O  O9  1  0.736  0.222  0.397  1.0
  O  O10  1  0.328  0.326  0.661  1.0
  O  O11  1  0.140  0.660  0.886  1.0
  O  O12  1  0.844  0.335  0.109  1.0
  O  O13  1  0.363  0.250  0.089  1.0
  O  O14  1  0.664  0.667  0.345  1.0
  O  O15  1  0.630  0.747  0.914  1.0
  F  F16  1  0.846  0.081  0.732  1.0
  F  F17  1  0.148  0.917  0.270  1.0
[/CIF]
.
The crystal structure described by Li2NiPO4F crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(2) atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent Ni(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Li(3)O4F2 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form distorted LiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O4F trigonal bipyramid, and faces with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(8), and one F(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), one O(6), one O(8), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-55°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(7), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4F trigonal bipyramids, and faces with two equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F trigonal bipyramid, and  an edgeedge with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 26-54°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent Ni(2)O4F2 octahedra, and  a cornercorner with one Li(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Ni(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Ni(1), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2NiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.308
_cell_length_b   5.344
_cell_length_c   7.380
_cell_angle_alpha   107.090
_cell_angle_beta   108.191
_cell_angle_gamma   94.689
_symmetry_Int_Tables_number   1
_cell_volume   186.571
_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  0.233  0.586  0.154  1.0
  Li  Li1  1  0.441  0.131  0.848  1.0
  Li  Li2  1  0.501  0.993  0.484  1.0
  Li  Li3  1  0.804  0.442  0.829  1.0
  Ni  Ni4  1  0.996  0.001  0.007  1.0
  Ni  Ni5  1  0.986  0.986  0.489  1.0
  P  P6  1  0.661  0.368  0.243  1.0
  P  P7  1  0.337  0.628  0.765  1.0
  O  O8  1  0.270  0.789  0.618  1.0
  O  O9  1  0.736  0.222  0.397  1.0
  O  O10  1  0.328  0.326  0.661  1.0
  O  O11  1  0.140  0.660  0.886  1.0
  O  O12  1  0.844  0.335  0.109  1.0
  O  O13  1  0.363  0.250  0.089  1.0
  O  O14  1  0.664  0.667  0.345  1.0
  O  O15  1  0.630  0.747  0.914  1.0
  F  F16  1  0.846  0.081  0.732  1.0
  F  F17  1  0.148  0.917  0.270  1.0
[/CIF]
.