The structure described by LiCo3OF5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Co(3)OF5 pentagonal pyramid,  a cornercorner with one Co(5)OF5 pentagonal pyramid,  a cornercorner with one Co(6)OF5 pentagonal pyramid,  an edgeedge with one Co(3)OF5 pentagonal pyramid,  an edgeedge with one Co(5)OF5 pentagonal pyramid, and  an edgeedge with one Co(6)OF5 pentagonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Co(3)OF5 pentagonal pyramid,  a cornercorner with one Co(5)OF5 pentagonal pyramid,  a cornercorner with one Co(6)OF5 pentagonal pyramid,  an edgeedge with one Co(3)OF5 pentagonal pyramid,  an edgeedge with one Co(5)OF5 pentagonal pyramid, and  an edgeedge with one Co(6)OF5 pentagonal pyramid. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(9) atom. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom. In the third Co site, Co(3) is bonded to one O(1), one F(1), one F(10), one F(3), one F(6), and one F(8) atom to form distorted CoOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Co(6)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 28-45°. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(10), one F(3), one F(7), and one F(8) atom. In the fifth Co site, Co(5) is bonded to one O(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form distorted CoOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(3)OF5 pentagonal pyramid, and  an edgeedge with one Co(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. In the sixth Co site, Co(6) is bonded to one O(2), one F(10), one F(2), one F(5), one F(6), and one F(9) atom to form distorted CoOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Co(3)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Co(2), one Co(3), and one Co(5) atom to form OLiCo3 tetrahedra that share  a cornercorner with one F(7)LiCo3 trigonal pyramid, corners with two equivalent F(2)LiCo3 trigonal pyramids,  an edgeedge with one F(1)LiCo3 trigonal pyramid, and  an edgeedge with one F(7)LiCo3 trigonal pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Co(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Co(1), one Co(3), and one Co(4) atom to form distorted FLiCo3 trigonal pyramids that share corners with two equivalent F(7)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo3 tetrahedra, and  an edgeedge with one F(2)LiCo3 trigonal pyramid. In the second F site, F(2) is bonded to one Li(2), one Co(1), one Co(2), and one Co(6) atom to form distorted FLiCo3 trigonal pyramids that share corners with two equivalent O(1)LiCo3 tetrahedra,  an edgeedge with one F(1)LiCo3 trigonal pyramid, and  an edgeedge with one F(7)LiCo3 trigonal pyramid. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Co(5) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(2), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(6) atom. In the seventh F site, F(7) is bonded to one Li(2), one Co(2), one Co(4), and one Co(5) atom to form distorted FLiCo3 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 tetrahedra, corners with two equivalent F(1)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo3 tetrahedra, and  an edgeedge with one F(2)LiCo3 trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(3), one Co(4), and one Co(5) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(5), and one Co(6) atom. In the tenth F site, F(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(3), one Co(4), and one Co(6) atom. is represented by the CIF card [CIF]
data_LiCo3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   6.173
_cell_length_c   6.186
_cell_angle_alpha   92.312
_cell_angle_beta   91.394
_cell_angle_gamma   92.219
_symmetry_Int_Tables_number   1
_cell_volume   229.644
_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  0.507  0.493  0.498  1.0
  Li  Li1  1  0.994  0.983  0.986  1.0
  Co  Co2  1  0.273  0.094  0.557  1.0
  Co  Co3  1  0.931  0.453  0.758  1.0
  Co  Co4  1  0.415  0.735  0.916  1.0
  Co  Co5  1  0.555  0.244  0.100  1.0
  Co  Co6  1  0.067  0.570  0.232  1.0
  Co  Co7  1  0.749  0.946  0.435  1.0
  O  O8  1  0.092  0.672  0.937  1.0
  O  O9  1  0.543  0.172  0.401  1.0
  F  F10  1  0.319  0.090  0.900  1.0
  F  F11  1  0.932  0.101  0.692  1.0
  F  F12  1  0.596  0.450  0.821  1.0
  F  F13  1  0.179  0.414  0.529  1.0
  F  F14  1  0.818  0.614  0.458  1.0
  F  F15  1  0.456  0.803  0.601  1.0
  F  F16  1  0.904  0.294  0.089  1.0
  F  F17  1  0.414  0.543  0.199  1.0
  F  F18  1  0.078  0.928  0.322  1.0
  F  F19  1  0.677  0.900  0.068  1.0
[/CIF]
.
The structure described by LiCo3OF5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Co(3)OF5 pentagonal pyramid,  a cornercorner with one Co(5)OF5 pentagonal pyramid,  a cornercorner with one Co(6)OF5 pentagonal pyramid,  an edgeedge with one Co(3)OF5 pentagonal pyramid,  an edgeedge with one Co(5)OF5 pentagonal pyramid, and  an edgeedge with one Co(6)OF5 pentagonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Co(3)OF5 pentagonal pyramid,  a cornercorner with one Co(5)OF5 pentagonal pyramid,  a cornercorner with one Co(6)OF5 pentagonal pyramid,  an edgeedge with one Co(3)OF5 pentagonal pyramid,  an edgeedge with one Co(5)OF5 pentagonal pyramid, and  an edgeedge with one Co(6)OF5 pentagonal pyramid. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(9) atom. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom. In the third Co site, Co(3) is bonded to one O(1), one F(1), one F(10), one F(3), one F(6), and one F(8) atom to form distorted CoOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Co(6)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 28-45°. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(10), one F(3), one F(7), and one F(8) atom. In the fifth Co site, Co(5) is bonded to one O(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form distorted CoOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(3)OF5 pentagonal pyramid, and  an edgeedge with one Co(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. In the sixth Co site, Co(6) is bonded to one O(2), one F(10), one F(2), one F(5), one F(6), and one F(9) atom to form distorted CoOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Co(3)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Co(2), one Co(3), and one Co(5) atom to form OLiCo3 tetrahedra that share  a cornercorner with one F(7)LiCo3 trigonal pyramid, corners with two equivalent F(2)LiCo3 trigonal pyramids,  an edgeedge with one F(1)LiCo3 trigonal pyramid, and  an edgeedge with one F(7)LiCo3 trigonal pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Co(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Co(1), one Co(3), and one Co(4) atom to form distorted FLiCo3 trigonal pyramids that share corners with two equivalent F(7)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo3 tetrahedra, and  an edgeedge with one F(2)LiCo3 trigonal pyramid. In the second F site, F(2) is bonded to one Li(2), one Co(1), one Co(2), and one Co(6) atom to form distorted FLiCo3 trigonal pyramids that share corners with two equivalent O(1)LiCo3 tetrahedra,  an edgeedge with one F(1)LiCo3 trigonal pyramid, and  an edgeedge with one F(7)LiCo3 trigonal pyramid. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Co(5) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(2), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(6) atom. In the seventh F site, F(7) is bonded to one Li(2), one Co(2), one Co(4), and one Co(5) atom to form distorted FLiCo3 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 tetrahedra, corners with two equivalent F(1)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo3 tetrahedra, and  an edgeedge with one F(2)LiCo3 trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Co(3), one Co(4), and one Co(5) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(5), and one Co(6) atom. In the tenth F site, F(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(3), one Co(4), and one Co(6) atom. is represented by the CIF card [CIF]
data_LiCo3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   6.173
_cell_length_c   6.186
_cell_angle_alpha   92.312
_cell_angle_beta   91.394
_cell_angle_gamma   92.219
_symmetry_Int_Tables_number   1
_cell_volume   229.644
_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  0.507  0.493  0.498  1.0
  Li  Li1  1  0.994  0.983  0.986  1.0
  Co  Co2  1  0.273  0.094  0.557  1.0
  Co  Co3  1  0.931  0.453  0.758  1.0
  Co  Co4  1  0.415  0.735  0.916  1.0
  Co  Co5  1  0.555  0.244  0.100  1.0
  Co  Co6  1  0.067  0.570  0.232  1.0
  Co  Co7  1  0.749  0.946  0.435  1.0
  O  O8  1  0.092  0.672  0.937  1.0
  O  O9  1  0.543  0.172  0.401  1.0
  F  F10  1  0.319  0.090  0.900  1.0
  F  F11  1  0.932  0.101  0.692  1.0
  F  F12  1  0.596  0.450  0.821  1.0
  F  F13  1  0.179  0.414  0.529  1.0
  F  F14  1  0.818  0.614  0.458  1.0
  F  F15  1  0.456  0.803  0.601  1.0
  F  F16  1  0.904  0.294  0.089  1.0
  F  F17  1  0.414  0.543  0.199  1.0
  F  F18  1  0.078  0.928  0.322  1.0
  F  F19  1  0.677  0.900  0.068  1.0
[/CIF]
.