The compound described by LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm 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 Ni(2)O6 octahedra, corners with five 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 0-4°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. 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, corners with five 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 two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedra are not tilted. 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 F(2)Li6 octahedra, corners with five 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 two equivalent Ni(1) and four equivalent Ni(2) atoms to form ONi6 octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedra are not tilted. 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, corners with five 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 0-4°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)LiNi5 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.953
_cell_length_b   2.953
_cell_length_c   12.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   110.205
_cell_formula_units_Z   3
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  0.500  0.500  0.666  1.0
  Li  Li1  1  0.500  0.500  0.334  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.834  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.166  1.0
  O  O6  1  0.500  0.500  0.831  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.500  0.500  0.169  1.0
  F  F9  1  0.000  0.000  0.661  1.0
  F  F10  1  0.000  0.000  0.339  1.0
  F  F11  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm 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 Ni(2)O6 octahedra, corners with five 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 0-4°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. 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, corners with five 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 two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedra are not tilted. 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 F(2)Li6 octahedra, corners with five 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 two equivalent Ni(1) and four equivalent Ni(2) atoms to form ONi6 octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedra are not tilted. 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, corners with five 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 0-4°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)LiNi5 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.953
_cell_length_b   2.953
_cell_length_c   12.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   110.205
_cell_formula_units_Z   3
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  0.500  0.500  0.666  1.0
  Li  Li1  1  0.500  0.500  0.334  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.834  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.166  1.0
  O  O6  1  0.500  0.500  0.831  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.500  0.500  0.169  1.0
  F  F9  1  0.000  0.000  0.661  1.0
  F  F10  1  0.000  0.000  0.339  1.0
  F  F11  1  0.500  0.500  0.500  1.0
[/CIF]
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