The crystal structure described by LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form NiO5F octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ni site, Ni(2) is bonded to one O(1) and five equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(2), and four equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_LiNiOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.956
_cell_length_b   2.956
_cell_length_c   16.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.636
_cell_formula_units_Z   4
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  0.000  0.500  0.315  1.0
  Li  Li1  1  0.500  0.000  0.440  1.0
  Li  Li2  1  0.000  0.500  0.560  1.0
  Li  Li3  1  0.500  0.000  0.685  1.0
  Ni  Ni4  1  0.000  0.500  0.810  1.0
  Ni  Ni5  1  0.500  0.000  0.936  1.0
  Ni  Ni6  1  0.000  0.500  0.064  1.0
  Ni  Ni7  1  0.500  0.000  0.190  1.0
  O  O8  1  0.500  0.000  0.809  1.0
  O  O9  1  0.000  0.500  0.936  1.0
  O  O10  1  0.500  0.000  0.064  1.0
  O  O11  1  0.000  0.500  0.191  1.0
  F  F12  1  0.500  0.000  0.319  1.0
  F  F13  1  0.000  0.500  0.439  1.0
  F  F14  1  0.500  0.000  0.561  1.0
  F  F15  1  0.000  0.500  0.681  1.0
[/CIF]
.
The crystal structure described by LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form NiO5F octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ni site, Ni(2) is bonded to one O(1) and five equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(2), and four equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_LiNiOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.956
_cell_length_b   2.956
_cell_length_c   16.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.636
_cell_formula_units_Z   4
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  0.000  0.500  0.315  1.0
  Li  Li1  1  0.500  0.000  0.440  1.0
  Li  Li2  1  0.000  0.500  0.560  1.0
  Li  Li3  1  0.500  0.000  0.685  1.0
  Ni  Ni4  1  0.000  0.500  0.810  1.0
  Ni  Ni5  1  0.500  0.000  0.936  1.0
  Ni  Ni6  1  0.000  0.500  0.064  1.0
  Ni  Ni7  1  0.500  0.000  0.190  1.0
  O  O8  1  0.500  0.000  0.809  1.0
  O  O9  1  0.000  0.500  0.936  1.0
  O  O10  1  0.500  0.000  0.064  1.0
  O  O11  1  0.000  0.500  0.191  1.0
  F  F12  1  0.500  0.000  0.319  1.0
  F  F13  1  0.000  0.500  0.439  1.0
  F  F14  1  0.500  0.000  0.561  1.0
  F  F15  1  0.000  0.500  0.681  1.0
[/CIF]
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