The material structure described by Li4Co4(OF3)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one F(1), one F(2), one F(3), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(3), one F(4), one F(7), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one F(1), one F(2), one F(3), one F(7), and one F(9) atom to form CoOF5 octahedra that share corners with three equivalent Co(3)O2F4 octahedra and corners with three equivalent Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(8) atom to form CoO2F4 octahedra that share corners with three equivalent Co(3)O2F4 octahedra and corners with three equivalent Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the third Co site, Co(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(5), and one F(8) atom to form CoO2F4 octahedra that share corners with three equivalent Co(2)O2F4 octahedra and corners with three equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the fourth Co site, Co(4) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form distorted CoOF5 octahedra that share corners with three equivalent Co(2)O2F4 octahedra and corners with three equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(3) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(4), one Co(2), and one Co(4) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Co(2), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Co(2), and one Co(4) atom. In the seventh F site, F(7) is bonded to one Li(3), one Li(4), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing FLi2Co2 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Co(2), and one Co(3) atom. In the ninth F site, F(9) is bonded to one Li(2), one Li(3), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing FLi2Co2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li4Co4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   5.505
_cell_length_c   8.929
_cell_angle_alpha   72.829
_cell_angle_beta   75.557
_cell_angle_gamma   63.599
_symmetry_Int_Tables_number   1
_cell_volume   211.512
_cell_formula_units_Z   1
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  0.567  0.753  0.151  1.0
  Li  Li1  1  0.799  0.991  0.402  1.0
  Li  Li2  1  0.051  0.251  0.650  1.0
  Li  Li3  1  0.293  0.500  0.911  1.0
  Co  Co4  1  0.471  0.507  0.499  1.0
  Co  Co5  1  0.013  0.032  0.003  1.0
  Co  Co6  1  0.244  0.266  0.253  1.0
  Co  Co7  1  0.697  0.787  0.757  1.0
  O  O8  1  0.316  0.951  0.813  1.0
  O  O9  1  0.199  0.196  0.083  1.0
  O  O10  1  0.307  0.307  0.427  1.0
  F  F11  1  0.223  0.885  0.371  1.0
  F  F12  1  0.797  0.447  0.304  1.0
  F  F13  1  0.700  0.688  0.555  1.0
  F  F14  1  0.730  0.384  0.860  1.0
  F  F15  1  0.290  0.619  0.116  1.0
  F  F16  1  0.833  0.798  0.948  1.0
  F  F17  1  0.159  0.557  0.702  1.0
  F  F18  1  0.695  0.033  0.199  1.0
  F  F19  1  0.772  0.124  0.611  1.0
[/CIF]
.
The material structure described by Li4Co4(OF3)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one F(1), one F(2), one F(3), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(3), one F(4), one F(7), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one F(1), one F(2), one F(3), one F(7), and one F(9) atom to form CoOF5 octahedra that share corners with three equivalent Co(3)O2F4 octahedra and corners with three equivalent Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(8) atom to form CoO2F4 octahedra that share corners with three equivalent Co(3)O2F4 octahedra and corners with three equivalent Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the third Co site, Co(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(5), and one F(8) atom to form CoO2F4 octahedra that share corners with three equivalent Co(2)O2F4 octahedra and corners with three equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the fourth Co site, Co(4) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form distorted CoOF5 octahedra that share corners with three equivalent Co(2)O2F4 octahedra and corners with three equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(3) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(4), one Co(2), and one Co(4) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Co(2), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Co(2), and one Co(4) atom. In the seventh F site, F(7) is bonded to one Li(3), one Li(4), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing FLi2Co2 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Co(2), and one Co(3) atom. In the ninth F site, F(9) is bonded to one Li(2), one Li(3), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing FLi2Co2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li4Co4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   5.505
_cell_length_c   8.929
_cell_angle_alpha   72.829
_cell_angle_beta   75.557
_cell_angle_gamma   63.599
_symmetry_Int_Tables_number   1
_cell_volume   211.512
_cell_formula_units_Z   1
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  0.567  0.753  0.151  1.0
  Li  Li1  1  0.799  0.991  0.402  1.0
  Li  Li2  1  0.051  0.251  0.650  1.0
  Li  Li3  1  0.293  0.500  0.911  1.0
  Co  Co4  1  0.471  0.507  0.499  1.0
  Co  Co5  1  0.013  0.032  0.003  1.0
  Co  Co6  1  0.244  0.266  0.253  1.0
  Co  Co7  1  0.697  0.787  0.757  1.0
  O  O8  1  0.316  0.951  0.813  1.0
  O  O9  1  0.199  0.196  0.083  1.0
  O  O10  1  0.307  0.307  0.427  1.0
  F  F11  1  0.223  0.885  0.371  1.0
  F  F12  1  0.797  0.447  0.304  1.0
  F  F13  1  0.700  0.688  0.555  1.0
  F  F14  1  0.730  0.384  0.860  1.0
  F  F15  1  0.290  0.619  0.116  1.0
  F  F16  1  0.833  0.798  0.948  1.0
  F  F17  1  0.159  0.557  0.702  1.0
  F  F18  1  0.695  0.033  0.199  1.0
  F  F19  1  0.772  0.124  0.611  1.0
[/CIF]
.