The structure described by Li2Ni3O3F2 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to one O(1) and five equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Ni(1)O5F octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. 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(1)OF5 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(1)Li5Ni 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. F(1) is bonded to five equivalent Li(1) and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one O(2)Ni6 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li2Ni3O3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.704
_cell_length_b   10.704
_cell_length_c   10.704
_cell_angle_alpha   164.139
_cell_angle_beta   164.139
_cell_angle_gamma   22.503
_symmetry_Int_Tables_number   1
_cell_volume   91.585
_cell_formula_units_Z   1
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  0.699  0.699  0.000  1.0
  Li  Li1  1  0.301  0.301  0.000  1.0
  Ni  Ni2  1  0.900  0.900  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.100  0.100  0.000  1.0
  O  O5  1  0.398  0.398  0.000  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.602  0.602  0.000  1.0
  F  F8  1  0.203  0.203  0.000  1.0
  F  F9  1  0.797  0.797  0.000  1.0
[/CIF]
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The structure described by Li2Ni3O3F2 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to one O(1) and five equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Ni(1)O5F octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. 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(1)OF5 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(1)Li5Ni 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. F(1) is bonded to five equivalent Li(1) and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one O(2)Ni6 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li2Ni3O3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.704
_cell_length_b   10.704
_cell_length_c   10.704
_cell_angle_alpha   164.139
_cell_angle_beta   164.139
_cell_angle_gamma   22.503
_symmetry_Int_Tables_number   1
_cell_volume   91.585
_cell_formula_units_Z   1
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  0.699  0.699  0.000  1.0
  Li  Li1  1  0.301  0.301  0.000  1.0
  Ni  Ni2  1  0.900  0.900  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.100  0.100  0.000  1.0
  O  O5  1  0.398  0.398  0.000  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.602  0.602  0.000  1.0
  F  F8  1  0.203  0.203  0.000  1.0
  F  F9  1  0.797  0.797  0.000  1.0
[/CIF]
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