The crystal structure described by LiCo2OF3 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 trigonal pyramids that share corners with three equivalent Co(2)F6 octahedra, corners with three equivalent Co(1)O2F4 octahedra, and edges with three equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(2)F6 octahedra, corners with two equivalent Li(1)OF3 trigonal pyramids, edges with four equivalent Co(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. In the second Co site, Co(2) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with twelve equivalent Co(1)O2F4 octahedra and corners with six equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form corner-sharing OLiCo3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.986
_cell_length_b   5.986
_cell_length_c   5.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   160.271
_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  0.026  1.0
  Li  Li1  1  0.667  0.333  0.974  1.0
  Co  Co2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.333  0.667  0.667  1.0
  O  O7  1  0.667  0.333  0.333  1.0
  F  F8  1  0.171  0.829  0.220  1.0
  F  F9  1  0.171  0.342  0.220  1.0
  F  F10  1  0.342  0.171  0.780  1.0
  F  F11  1  0.658  0.829  0.220  1.0
  F  F12  1  0.829  0.658  0.780  1.0
  F  F13  1  0.829  0.171  0.780  1.0
[/CIF]
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The crystal structure described by LiCo2OF3 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 trigonal pyramids that share corners with three equivalent Co(2)F6 octahedra, corners with three equivalent Co(1)O2F4 octahedra, and edges with three equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(2)F6 octahedra, corners with two equivalent Li(1)OF3 trigonal pyramids, edges with four equivalent Co(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. In the second Co site, Co(2) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with twelve equivalent Co(1)O2F4 octahedra and corners with six equivalent Li(1)OF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form corner-sharing OLiCo3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.986
_cell_length_b   5.986
_cell_length_c   5.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   160.271
_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  0.026  1.0
  Li  Li1  1  0.667  0.333  0.974  1.0
  Co  Co2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.333  0.667  0.667  1.0
  O  O7  1  0.667  0.333  0.333  1.0
  F  F8  1  0.171  0.829  0.220  1.0
  F  F9  1  0.171  0.342  0.220  1.0
  F  F10  1  0.342  0.171  0.780  1.0
  F  F11  1  0.658  0.829  0.220  1.0
  F  F12  1  0.829  0.658  0.780  1.0
  F  F13  1  0.829  0.171  0.780  1.0
[/CIF]
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