The material structure described by LiCo2OF5 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Li site, Li(2) is bonded to one O(3), one F(1), one F(11), one F(15), one F(4), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra,  an edgeedge with one Co(1)OF5 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(14), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Co site, Co(2) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the third Co site, Co(3) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the fourth Co site, Co(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(7) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the fifth Co site, Co(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the sixth Co site, Co(6) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(5), and one Co(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one Co(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one Co(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one Co(4), and one Co(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one Co(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.499
_cell_length_b   8.512
_cell_length_c   8.624
_cell_angle_alpha   60.481
_cell_angle_beta   88.937
_cell_angle_gamma   88.026
_symmetry_Int_Tables_number   1
_cell_volume   287.276
_cell_formula_units_Z   3
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  0.494  0.334  0.336  1.0
  Li  Li1  1  0.008  0.999  0.003  1.0
  Li  Li2  1  0.490  0.664  0.668  1.0
  Co  Co3  1  0.988  0.352  0.007  1.0
  Co  Co4  1  0.514  0.672  0.004  1.0
  Co  Co5  1  0.987  0.658  0.353  1.0
  Co  Co6  1  0.513  0.990  0.326  1.0
  Co  Co7  1  0.513  0.307  0.688  1.0
  Co  Co8  1  0.986  0.005  0.659  1.0
  O  O9  1  0.744  0.463  0.094  1.0
  O  O10  1  0.737  0.781  0.427  1.0
  O  O11  1  0.765  0.113  0.762  1.0
  F  F12  1  0.764  0.120  0.108  1.0
  F  F13  1  0.273  0.218  0.219  1.0
  F  F14  1  0.744  0.108  0.435  1.0
  F  F15  1  0.766  0.777  0.112  1.0
  F  F16  1  0.253  0.567  0.227  1.0
  F  F17  1  0.262  0.216  0.560  1.0
  F  F18  1  0.238  0.883  0.226  1.0
  F  F19  1  0.743  0.439  0.451  1.0
  F  F20  1  0.264  0.536  0.565  1.0
  F  F21  1  0.244  0.899  0.548  1.0
  F  F22  1  0.231  0.232  0.894  1.0
  F  F23  1  0.738  0.439  0.782  1.0
  F  F24  1  0.736  0.785  0.770  1.0
  F  F25  1  0.257  0.563  0.892  1.0
  F  F26  1  0.250  0.883  0.886  1.0
[/CIF]
.
The material structure described by LiCo2OF5 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Li site, Li(2) is bonded to one O(3), one F(1), one F(11), one F(15), one F(4), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra,  an edgeedge with one Co(1)OF5 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(14), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Co site, Co(2) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the third Co site, Co(3) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the fourth Co site, Co(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(7) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the fifth Co site, Co(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the sixth Co site, Co(6) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(5), and one Co(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one Co(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one Co(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one Co(4), and one Co(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one Co(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.499
_cell_length_b   8.512
_cell_length_c   8.624
_cell_angle_alpha   60.481
_cell_angle_beta   88.937
_cell_angle_gamma   88.026
_symmetry_Int_Tables_number   1
_cell_volume   287.276
_cell_formula_units_Z   3
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  0.494  0.334  0.336  1.0
  Li  Li1  1  0.008  0.999  0.003  1.0
  Li  Li2  1  0.490  0.664  0.668  1.0
  Co  Co3  1  0.988  0.352  0.007  1.0
  Co  Co4  1  0.514  0.672  0.004  1.0
  Co  Co5  1  0.987  0.658  0.353  1.0
  Co  Co6  1  0.513  0.990  0.326  1.0
  Co  Co7  1  0.513  0.307  0.688  1.0
  Co  Co8  1  0.986  0.005  0.659  1.0
  O  O9  1  0.744  0.463  0.094  1.0
  O  O10  1  0.737  0.781  0.427  1.0
  O  O11  1  0.765  0.113  0.762  1.0
  F  F12  1  0.764  0.120  0.108  1.0
  F  F13  1  0.273  0.218  0.219  1.0
  F  F14  1  0.744  0.108  0.435  1.0
  F  F15  1  0.766  0.777  0.112  1.0
  F  F16  1  0.253  0.567  0.227  1.0
  F  F17  1  0.262  0.216  0.560  1.0
  F  F18  1  0.238  0.883  0.226  1.0
  F  F19  1  0.743  0.439  0.451  1.0
  F  F20  1  0.264  0.536  0.565  1.0
  F  F21  1  0.244  0.899  0.548  1.0
  F  F22  1  0.231  0.232  0.894  1.0
  F  F23  1  0.738  0.439  0.782  1.0
  F  F24  1  0.736  0.785  0.770  1.0
  F  F25  1  0.257  0.563  0.892  1.0
  F  F26  1  0.250  0.883  0.886  1.0
[/CIF]
.