The material described by LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiO2F4 octahedra that share corners with three equivalent Co(2)O2F4 octahedra, corners with six equivalent Co(1)O2F4 octahedra, edges with three equivalent Li(2)O2F4 octahedra, and  a faceface with one Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted CoO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra and edges with three equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form CoO2F4 octahedra that share corners with three equivalent Li(2)O2F4 octahedra, edges with three equivalent Co(1)O2F4 octahedra, and  a faceface with one Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_LiCoOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   5.148
_cell_length_c   9.814
_cell_angle_alpha   89.681
_cell_angle_beta   104.625
_cell_angle_gamma   119.407
_symmetry_Int_Tables_number   1
_cell_volume   214.338
_cell_formula_units_Z   4
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  0.868  0.196  0.040  1.0
  Li  Li1  1  0.132  0.804  0.960  1.0
  Li  Li2  1  0.849  0.675  0.541  1.0
  Li  Li3  1  0.151  0.325  0.459  1.0
  Co  Co4  1  0.340  0.886  0.273  1.0
  Co  Co5  1  0.660  0.114  0.727  1.0
  Co  Co6  1  0.336  0.429  0.773  1.0
  Co  Co7  1  0.664  0.571  0.227  1.0
  O  O8  1  0.457  0.642  0.360  1.0
  O  O9  1  0.930  0.585  0.135  1.0
  O  O10  1  0.070  0.415  0.865  1.0
  O  O11  1  0.543  0.358  0.640  1.0
  F  F12  1  0.444  0.128  0.877  1.0
  F  F13  1  0.926  0.061  0.625  1.0
  F  F14  1  0.265  0.187  0.136  1.0
  F  F15  1  0.735  0.813  0.864  1.0
  F  F16  1  0.074  0.939  0.375  1.0
  F  F17  1  0.267  0.700  0.629  1.0
  F  F18  1  0.556  0.872  0.123  1.0
  F  F19  1  0.733  0.300  0.371  1.0
[/CIF]
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The material described by LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiO2F4 octahedra that share corners with three equivalent Co(2)O2F4 octahedra, corners with six equivalent Co(1)O2F4 octahedra, edges with three equivalent Li(2)O2F4 octahedra, and  a faceface with one Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted CoO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra and edges with three equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form CoO2F4 octahedra that share corners with three equivalent Li(2)O2F4 octahedra, edges with three equivalent Co(1)O2F4 octahedra, and  a faceface with one Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_LiCoOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   5.148
_cell_length_c   9.814
_cell_angle_alpha   89.681
_cell_angle_beta   104.625
_cell_angle_gamma   119.407
_symmetry_Int_Tables_number   1
_cell_volume   214.338
_cell_formula_units_Z   4
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  0.868  0.196  0.040  1.0
  Li  Li1  1  0.132  0.804  0.960  1.0
  Li  Li2  1  0.849  0.675  0.541  1.0
  Li  Li3  1  0.151  0.325  0.459  1.0
  Co  Co4  1  0.340  0.886  0.273  1.0
  Co  Co5  1  0.660  0.114  0.727  1.0
  Co  Co6  1  0.336  0.429  0.773  1.0
  Co  Co7  1  0.664  0.571  0.227  1.0
  O  O8  1  0.457  0.642  0.360  1.0
  O  O9  1  0.930  0.585  0.135  1.0
  O  O10  1  0.070  0.415  0.865  1.0
  O  O11  1  0.543  0.358  0.640  1.0
  F  F12  1  0.444  0.128  0.877  1.0
  F  F13  1  0.926  0.061  0.625  1.0
  F  F14  1  0.265  0.187  0.136  1.0
  F  F15  1  0.735  0.813  0.864  1.0
  F  F16  1  0.074  0.939  0.375  1.0
  F  F17  1  0.267  0.700  0.629  1.0
  F  F18  1  0.556  0.872  0.123  1.0
  F  F19  1  0.733  0.300  0.371  1.0
[/CIF]
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