The material structure described by LiCo6(OF5)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one F(7), and two equivalent F(1) atoms. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form distorted CoOF5 octahedra that share corners with four equivalent Co(5)OF5 octahedra,  an edgeedge with one Co(3)F6 octahedra, and  an edgeedge with one Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-68°. In the second Co site, Co(2) is bonded to one O(1), one F(7), two equivalent F(1), and two equivalent F(3) atoms to form distorted CoOF5 octahedra that share corners with four equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(3)F6 octahedra, and  an edgeedge with one Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the third Co site, Co(3) is bonded to one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(4), and two equivalent F(1) atoms. In the fifth Co site, Co(5) is bonded to one O(2), one F(4), one F(5), one F(6), and two equivalent F(2) atoms to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra, corners with four equivalent Co(1)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-68°. In the sixth Co site, Co(6) is bonded to one O(1), one F(5), one F(6), one F(7), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra, corners with four equivalent Co(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Co(5) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate 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 distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Co(2), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.836
_cell_length_b   4.836
_cell_length_c   9.674
_cell_angle_alpha   88.491
_cell_angle_beta   88.491
_cell_angle_gamma   90.341
_symmetry_Int_Tables_number   1
_cell_volume   226.078
_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  0.777  0.777  0.191  1.0
  Co  Co1  1  0.957  0.957  0.982  1.0
  Co  Co2  1  0.062  0.062  0.348  1.0
  Co  Co3  1  0.009  0.009  0.665  1.0
  Co  Co4  1  0.437  0.437  0.140  1.0
  Co  Co5  1  0.504  0.504  0.836  1.0
  Co  Co6  1  0.514  0.514  0.497  1.0
  O  O7  1  0.345  0.345  0.317  1.0
  O  O8  1  0.657  0.657  0.018  1.0
  F  F9  1  0.165  0.794  0.162  1.0
  F  F10  1  0.184  0.787  0.828  1.0
  F  F11  1  0.240  0.841  0.505  1.0
  F  F12  1  0.264  0.264  0.983  1.0
  F  F13  1  0.316  0.316  0.665  1.0
  F  F14  1  0.706  0.706  0.670  1.0
  F  F15  1  0.760  0.760  0.370  1.0
  F  F16  1  0.794  0.165  0.162  1.0
  F  F17  1  0.787  0.184  0.828  1.0
  F  F18  1  0.841  0.240  0.505  1.0
[/CIF]
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The material structure described by LiCo6(OF5)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one F(7), and two equivalent F(1) atoms. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form distorted CoOF5 octahedra that share corners with four equivalent Co(5)OF5 octahedra,  an edgeedge with one Co(3)F6 octahedra, and  an edgeedge with one Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-68°. In the second Co site, Co(2) is bonded to one O(1), one F(7), two equivalent F(1), and two equivalent F(3) atoms to form distorted CoOF5 octahedra that share corners with four equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(3)F6 octahedra, and  an edgeedge with one Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the third Co site, Co(3) is bonded to one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(4), and two equivalent F(1) atoms. In the fifth Co site, Co(5) is bonded to one O(2), one F(4), one F(5), one F(6), and two equivalent F(2) atoms to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra, corners with four equivalent Co(1)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-68°. In the sixth Co site, Co(6) is bonded to one O(1), one F(5), one F(6), one F(7), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra, corners with four equivalent Co(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Co(5) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate 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 distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Co(2), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.836
_cell_length_b   4.836
_cell_length_c   9.674
_cell_angle_alpha   88.491
_cell_angle_beta   88.491
_cell_angle_gamma   90.341
_symmetry_Int_Tables_number   1
_cell_volume   226.078
_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  0.777  0.777  0.191  1.0
  Co  Co1  1  0.957  0.957  0.982  1.0
  Co  Co2  1  0.062  0.062  0.348  1.0
  Co  Co3  1  0.009  0.009  0.665  1.0
  Co  Co4  1  0.437  0.437  0.140  1.0
  Co  Co5  1  0.504  0.504  0.836  1.0
  Co  Co6  1  0.514  0.514  0.497  1.0
  O  O7  1  0.345  0.345  0.317  1.0
  O  O8  1  0.657  0.657  0.018  1.0
  F  F9  1  0.165  0.794  0.162  1.0
  F  F10  1  0.184  0.787  0.828  1.0
  F  F11  1  0.240  0.841  0.505  1.0
  F  F12  1  0.264  0.264  0.983  1.0
  F  F13  1  0.316  0.316  0.665  1.0
  F  F14  1  0.706  0.706  0.670  1.0
  F  F15  1  0.760  0.760  0.370  1.0
  F  F16  1  0.794  0.165  0.162  1.0
  F  F17  1  0.787  0.184  0.828  1.0
  F  F18  1  0.841  0.240  0.505  1.0
[/CIF]
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