The material structure described by Li2NiO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with six equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(2)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to three equivalent Li(2) and three equivalent Li(3) atoms to form FLi6 octahedra that share corners with three equivalent O(1)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, and edges with nine equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2NiO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.900
_cell_length_b   2.900
_cell_length_c   14.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   104.205
_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  0.333  0.667  0.667  1.0
  Li  Li1  1  0.333  0.667  0.167  1.0
  Li  Li2  1  0.667  0.333  0.331  1.0
  Li  Li3  1  0.000  0.000  0.003  1.0
  Ni  Ni4  1  0.667  0.333  0.834  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.333  0.667  0.909  1.0
  O  O7  1  0.667  0.333  0.576  1.0
  O  O8  1  0.333  0.667  0.424  1.0
  O  O9  1  0.000  0.000  0.757  1.0
  F  F10  1  0.667  0.333  0.084  1.0
  F  F11  1  0.000  0.000  0.249  1.0
[/CIF]
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The material structure described by Li2NiO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with six equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(2)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to three equivalent Li(2) and three equivalent Li(3) atoms to form FLi6 octahedra that share corners with three equivalent O(1)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, and edges with nine equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2NiO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.900
_cell_length_b   2.900
_cell_length_c   14.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   104.205
_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  0.333  0.667  0.667  1.0
  Li  Li1  1  0.333  0.667  0.167  1.0
  Li  Li2  1  0.667  0.333  0.331  1.0
  Li  Li3  1  0.000  0.000  0.003  1.0
  Ni  Ni4  1  0.667  0.333  0.834  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.333  0.667  0.909  1.0
  O  O7  1  0.667  0.333  0.576  1.0
  O  O8  1  0.333  0.667  0.424  1.0
  O  O9  1  0.000  0.000  0.757  1.0
  F  F10  1  0.667  0.333  0.084  1.0
  F  F11  1  0.000  0.000  0.249  1.0
[/CIF]
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