The material described by LiCo2OF3 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, and edges with six equivalent Co(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to one O(2) and three equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. In the second Co site, Co(2) is bonded to one O(1) and three equivalent F(1) atoms to form CoOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Co(2) and three equivalent Co(1) atoms to form corner-sharing OCo4 tetrahedra. In the second O site, O(2) is bonded to one Li(2) and three equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(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   6.138
_cell_length_b   6.138
_cell_length_c   6.138
_cell_angle_alpha   58.812
_cell_angle_beta   58.812
_cell_angle_gamma   58.812
_symmetry_Int_Tables_number   1
_cell_volume   159.047
_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  0.501  0.501  0.501  1.0
  Li  Li1  1  0.861  0.861  0.861  1.0
  Co  Co2  1  0.990  0.504  0.504  1.0
  Co  Co3  1  0.504  0.990  0.504  1.0
  Co  Co4  1  0.146  0.146  0.146  1.0
  Co  Co5  1  0.504  0.504  0.990  1.0
  O  O6  1  0.271  0.271  0.271  1.0
  O  O7  1  0.731  0.731  0.731  1.0
  F  F8  1  0.259  0.743  0.259  1.0
  F  F9  1  0.743  0.259  0.259  1.0
  F  F10  1  0.259  0.259  0.743  1.0
  F  F11  1  0.259  0.736  0.736  1.0
  F  F12  1  0.736  0.736  0.259  1.0
  F  F13  1  0.736  0.259  0.736  1.0
[/CIF]
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The material described by LiCo2OF3 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, and edges with six equivalent Co(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to one O(2) and three equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. In the second Co site, Co(2) is bonded to one O(1) and three equivalent F(1) atoms to form CoOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Co(2) and three equivalent Co(1) atoms to form corner-sharing OCo4 tetrahedra. In the second O site, O(2) is bonded to one Li(2) and three equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(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   6.138
_cell_length_b   6.138
_cell_length_c   6.138
_cell_angle_alpha   58.812
_cell_angle_beta   58.812
_cell_angle_gamma   58.812
_symmetry_Int_Tables_number   1
_cell_volume   159.047
_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  0.501  0.501  0.501  1.0
  Li  Li1  1  0.861  0.861  0.861  1.0
  Co  Co2  1  0.990  0.504  0.504  1.0
  Co  Co3  1  0.504  0.990  0.504  1.0
  Co  Co4  1  0.146  0.146  0.146  1.0
  Co  Co5  1  0.504  0.504  0.990  1.0
  O  O6  1  0.271  0.271  0.271  1.0
  O  O7  1  0.731  0.731  0.731  1.0
  F  F8  1  0.259  0.743  0.259  1.0
  F  F9  1  0.743  0.259  0.259  1.0
  F  F10  1  0.259  0.259  0.743  1.0
  F  F11  1  0.259  0.736  0.736  1.0
  F  F12  1  0.736  0.736  0.259  1.0
  F  F13  1  0.736  0.259  0.736  1.0
[/CIF]
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