The material described by LiCo2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with six equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent Co(2)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Co(2)O2F4 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form CoOF3 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(1)O2F4 octahedra, and corners with six equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the second Co site, Co(2) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form CoO2F4 octahedra that share corners with six equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. O(1) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form distorted corner-sharing OLiCo3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.085
_cell_length_b   6.044
_cell_length_c   6.062
_cell_angle_alpha   118.925
_cell_angle_beta   89.982
_cell_angle_gamma   59.782
_symmetry_Int_Tables_number   1
_cell_volume   159.639
_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  0.625  0.750  0.625  1.0
  Li  Li1  1  0.626  0.750  0.125  1.0
  Co  Co2  1  0.262  0.477  0.194  1.0
  Co  Co3  1  0.625  0.251  0.626  1.0
  Co  Co4  1  0.989  0.023  0.056  1.0
  Co  Co5  1  0.126  0.249  0.624  1.0
  O  O6  1  0.384  0.232  0.819  1.0
  O  O7  1  0.866  0.268  0.431  1.0
  F  F8  1  0.388  0.221  0.349  1.0
  F  F9  1  0.860  0.279  0.901  1.0
  F  F10  1  0.386  0.752  0.369  1.0
  F  F11  1  0.862  0.752  0.368  1.0
  F  F12  1  0.388  0.747  0.881  1.0
  F  F13  1  0.863  0.749  0.881  1.0
[/CIF]
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The material described by LiCo2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with six equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent Co(2)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Co(2)O2F4 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form CoOF3 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(1)O2F4 octahedra, and corners with six equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the second Co site, Co(2) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form CoO2F4 octahedra that share corners with six equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. O(1) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form distorted corner-sharing OLiCo3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.085
_cell_length_b   6.044
_cell_length_c   6.062
_cell_angle_alpha   118.925
_cell_angle_beta   89.982
_cell_angle_gamma   59.782
_symmetry_Int_Tables_number   1
_cell_volume   159.639
_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  0.625  0.750  0.625  1.0
  Li  Li1  1  0.626  0.750  0.125  1.0
  Co  Co2  1  0.262  0.477  0.194  1.0
  Co  Co3  1  0.625  0.251  0.626  1.0
  Co  Co4  1  0.989  0.023  0.056  1.0
  Co  Co5  1  0.126  0.249  0.624  1.0
  O  O6  1  0.384  0.232  0.819  1.0
  O  O7  1  0.866  0.268  0.431  1.0
  F  F8  1  0.388  0.221  0.349  1.0
  F  F9  1  0.860  0.279  0.901  1.0
  F  F10  1  0.386  0.752  0.369  1.0
  F  F11  1  0.862  0.752  0.368  1.0
  F  F12  1  0.388  0.747  0.881  1.0
  F  F13  1  0.863  0.749  0.881  1.0
[/CIF]
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