The material structure described by Li2NiOF2 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(1)O5F 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°. Ni(1) is bonded to five 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 Li(1)OF5 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(1)LiNi5 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 Crystallographic Information File (CIF) [CIF]
data_Li2NiOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.931
_cell_length_b   2.931
_cell_length_c   12.456
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.006
_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  0.000  0.500  0.254  1.0
  Li  Li1  1  0.500  0.000  0.420  1.0
  Li  Li2  1  0.000  0.500  0.580  1.0
  Li  Li3  1  0.500  0.000  0.746  1.0
  Ni  Ni4  1  0.000  0.500  0.917  1.0
  Ni  Ni5  1  0.500  0.000  0.083  1.0
  O  O6  1  0.500  0.000  0.914  1.0
  O  O7  1  0.000  0.500  0.086  1.0
  F  F8  1  0.500  0.000  0.258  1.0
  F  F9  1  0.000  0.500  0.419  1.0
  F  F10  1  0.500  0.000  0.581  1.0
  F  F11  1  0.000  0.500  0.742  1.0
[/CIF]
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The material structure described by Li2NiOF2 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(1)O5F 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°. Ni(1) is bonded to five 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 Li(1)OF5 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one F(1)Li5Ni octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(1)LiNi5 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 Crystallographic Information File (CIF) [CIF]
data_Li2NiOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.931
_cell_length_b   2.931
_cell_length_c   12.456
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.006
_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  0.000  0.500  0.254  1.0
  Li  Li1  1  0.500  0.000  0.420  1.0
  Li  Li2  1  0.000  0.500  0.580  1.0
  Li  Li3  1  0.500  0.000  0.746  1.0
  Ni  Ni4  1  0.000  0.500  0.917  1.0
  Ni  Ni5  1  0.500  0.000  0.083  1.0
  O  O6  1  0.500  0.000  0.914  1.0
  O  O7  1  0.000  0.500  0.086  1.0
  F  F8  1  0.500  0.000  0.258  1.0
  F  F9  1  0.000  0.500  0.419  1.0
  F  F10  1  0.500  0.000  0.581  1.0
  F  F11  1  0.000  0.500  0.742  1.0
[/CIF]
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