The crystal structure described by LiCo2OF3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Co(3)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with four equivalent Co(2)O3F3 octahedra, and  a cornercorner with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded to one F(4), one F(5), and two equivalent F(3) atoms to form LiF4 tetrahedra that share  a cornercorner with one Co(4)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with four equivalent Co(2)O3F3 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Co(3)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and edges with four equivalent Co(2)O3F3 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Co(2)O3F3 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Co(3)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with three equivalent Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. In the third Co site, Co(3) is bonded to one O(2), one F(2), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with four equivalent Co(2)O3F3 octahedra. In the fourth Co site, Co(4) is bonded to one O(3), one F(5), and four equivalent F(1) atoms to form CoOF5 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with four equivalent Co(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded to one Co(3) and four equivalent Co(2) atoms to form OCo5 square pyramids that share edges with two equivalent O(3)Co5 square pyramids and edges with two equivalent F(4)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Co(4) and four equivalent Co(2) atoms to form OCo5 square pyramids that share corners with four equivalent F(4)LiCo3 trigonal pyramids and edges with two equivalent O(2)Co5 square pyramids. There are five 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(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Co(3) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the fourth F site, F(4) is bonded to one Li(2), one Co(1), and two equivalent Co(2) atoms to form distorted FLiCo3 trigonal pyramids that share corners with two equivalent O(3)Co5 square pyramids and  an edgeedge with one O(2)Co5 square pyramid. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Co(4) atom. is represented by the CIF card [CIF]
data_LiCo2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.145
_cell_length_b   8.145
_cell_length_c   8.145
_cell_angle_alpha   137.373
_cell_angle_beta   115.431
_cell_angle_gamma   80.491
_symmetry_Int_Tables_number   1
_cell_volume   320.300
_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  0.514  0.866  0.648  1.0
  Li  Li1  1  0.782  0.134  0.648  1.0
  Li  Li2  1  0.729  0.368  0.361  1.0
  Li  Li3  1  0.994  0.632  0.361  1.0
  Co  Co4  1  0.730  0.747  0.983  1.0
  Co  Co5  1  0.131  0.142  0.508  1.0
  Co  Co6  1  0.366  0.858  0.988  1.0
  Co  Co7  1  0.983  0.000  0.983  1.0
  Co  Co8  1  0.236  0.253  0.983  1.0
  Co  Co9  1  0.527  0.500  0.027  1.0
  Co  Co10  1  0.131  0.623  0.988  1.0
  Co  Co11  1  0.366  0.377  0.508  1.0
  O  O12  1  0.490  0.729  0.761  1.0
  O  O13  1  0.032  0.271  0.761  1.0
  O  O14  1  0.217  0.000  0.217  1.0
  O  O15  1  0.293  0.500  0.793  1.0
  F  F16  1  0.632  0.867  0.251  1.0
  F  F17  1  0.758  0.000  0.758  1.0
  F  F18  1  0.384  0.133  0.765  1.0
  F  F19  1  0.123  0.889  0.756  1.0
  F  F20  1  0.632  0.381  0.765  1.0
  F  F21  1  0.464  0.237  0.227  1.0
  F  F22  1  0.868  0.111  0.234  1.0
  F  F23  1  0.123  0.367  0.234  1.0
  F  F24  1  0.384  0.619  0.251  1.0
  F  F25  1  0.755  0.500  0.255  1.0
  F  F26  1  0.989  0.763  0.227  1.0
  F  F27  1  0.868  0.633  0.756  1.0
[/CIF]
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The crystal structure described by LiCo2OF3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Co(3)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with four equivalent Co(2)O3F3 octahedra, and  a cornercorner with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded to one F(4), one F(5), and two equivalent F(3) atoms to form LiF4 tetrahedra that share  a cornercorner with one Co(4)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with four equivalent Co(2)O3F3 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Co(3)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and edges with four equivalent Co(2)O3F3 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Co(2)O3F3 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Co(3)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with three equivalent Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. In the third Co site, Co(3) is bonded to one O(2), one F(2), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with four equivalent Co(2)O3F3 octahedra. In the fourth Co site, Co(4) is bonded to one O(3), one F(5), and four equivalent F(1) atoms to form CoOF5 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with four equivalent Co(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded to one Co(3) and four equivalent Co(2) atoms to form OCo5 square pyramids that share edges with two equivalent O(3)Co5 square pyramids and edges with two equivalent F(4)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Co(4) and four equivalent Co(2) atoms to form OCo5 square pyramids that share corners with four equivalent F(4)LiCo3 trigonal pyramids and edges with two equivalent O(2)Co5 square pyramids. There are five 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(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Co(3) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the fourth F site, F(4) is bonded to one Li(2), one Co(1), and two equivalent Co(2) atoms to form distorted FLiCo3 trigonal pyramids that share corners with two equivalent O(3)Co5 square pyramids and  an edgeedge with one O(2)Co5 square pyramid. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Co(4) atom. is represented by the CIF card [CIF]
data_LiCo2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.145
_cell_length_b   8.145
_cell_length_c   8.145
_cell_angle_alpha   137.373
_cell_angle_beta   115.431
_cell_angle_gamma   80.491
_symmetry_Int_Tables_number   1
_cell_volume   320.300
_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  0.514  0.866  0.648  1.0
  Li  Li1  1  0.782  0.134  0.648  1.0
  Li  Li2  1  0.729  0.368  0.361  1.0
  Li  Li3  1  0.994  0.632  0.361  1.0
  Co  Co4  1  0.730  0.747  0.983  1.0
  Co  Co5  1  0.131  0.142  0.508  1.0
  Co  Co6  1  0.366  0.858  0.988  1.0
  Co  Co7  1  0.983  0.000  0.983  1.0
  Co  Co8  1  0.236  0.253  0.983  1.0
  Co  Co9  1  0.527  0.500  0.027  1.0
  Co  Co10  1  0.131  0.623  0.988  1.0
  Co  Co11  1  0.366  0.377  0.508  1.0
  O  O12  1  0.490  0.729  0.761  1.0
  O  O13  1  0.032  0.271  0.761  1.0
  O  O14  1  0.217  0.000  0.217  1.0
  O  O15  1  0.293  0.500  0.793  1.0
  F  F16  1  0.632  0.867  0.251  1.0
  F  F17  1  0.758  0.000  0.758  1.0
  F  F18  1  0.384  0.133  0.765  1.0
  F  F19  1  0.123  0.889  0.756  1.0
  F  F20  1  0.632  0.381  0.765  1.0
  F  F21  1  0.464  0.237  0.227  1.0
  F  F22  1  0.868  0.111  0.234  1.0
  F  F23  1  0.123  0.367  0.234  1.0
  F  F24  1  0.384  0.619  0.251  1.0
  F  F25  1  0.755  0.500  0.255  1.0
  F  F26  1  0.989  0.763  0.227  1.0
  F  F27  1  0.868  0.633  0.756  1.0
[/CIF]
.