The material structure described by LiNi2OF3 is Spinel-derived structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to one O(1) and three equivalent F(1) atoms to form distorted LiOF3 tetrahedra that share corners with three equivalent Ni(2)F6 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and edges with three equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form NiO2F4 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with four equivalent Ni(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with twelve equivalent Ni(1)O2F4 octahedra and corners with six equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form corner-sharing OLiNi3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_LiNi2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.942
_cell_length_c   5.053
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.506
_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  0.667  0.333  0.029  1.0
  Li  Li1  1  0.333  0.667  0.971  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.667  0.333  0.668  1.0
  O  O7  1  0.333  0.667  0.332  1.0
  F  F8  1  0.831  0.662  0.225  1.0
  F  F9  1  0.338  0.169  0.225  1.0
  F  F10  1  0.169  0.831  0.775  1.0
  F  F11  1  0.831  0.169  0.225  1.0
  F  F12  1  0.662  0.831  0.775  1.0
  F  F13  1  0.169  0.338  0.775  1.0
[/CIF]
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The material structure described by LiNi2OF3 is Spinel-derived structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to one O(1) and three equivalent F(1) atoms to form distorted LiOF3 tetrahedra that share corners with three equivalent Ni(2)F6 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and edges with three equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form NiO2F4 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with four equivalent Ni(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with twelve equivalent Ni(1)O2F4 octahedra and corners with six equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form corner-sharing OLiNi3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_LiNi2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.942
_cell_length_c   5.053
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.506
_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  0.667  0.333  0.029  1.0
  Li  Li1  1  0.333  0.667  0.971  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.667  0.333  0.668  1.0
  O  O7  1  0.333  0.667  0.332  1.0
  F  F8  1  0.831  0.662  0.225  1.0
  F  F9  1  0.338  0.169  0.225  1.0
  F  F10  1  0.169  0.831  0.775  1.0
  F  F11  1  0.831  0.169  0.225  1.0
  F  F12  1  0.662  0.831  0.775  1.0
  F  F13  1  0.169  0.338  0.775  1.0
[/CIF]
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