The structure described by Li4CoOF5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), and three equivalent F(3) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra, corners with three equivalent Li(2)F5 trigonal bipyramids, corners with four equivalent Li(1)OF4 trigonal bipyramids, edges with two equivalent Co(1)O2F4 octahedra,  an edgeedge with one Li(2)F5 trigonal bipyramid, and edges with two equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to one F(1), one F(3), and three equivalent F(2) atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent Co(1)O2F4 octahedra, corners with three equivalent Li(2)F5 trigonal bipyramids, corners with three equivalent Li(1)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Li(1)OF4 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. Co(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(1)O2F4 octahedra, corners with two equivalent Li(1)OF4 trigonal bipyramids, corners with four equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent Li(2)F5 trigonal bipyramids, and edges with four equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedra are not tilted. O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Co(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Li(2) atoms. In the second F site, F(2) is bonded to three equivalent Li(2) and one Co(1) atom to form FLi3Co trigonal pyramids that share corners with three equivalent F(3)Li4Co trigonal bipyramids, corners with three equivalent F(2)Li3Co trigonal pyramids,  an edgeedge with one F(3)Li4Co trigonal bipyramid, and edges with two equivalent F(2)Li3Co trigonal pyramids. In the third F site, F(3) is bonded to one Li(2), three equivalent Li(1), and one Co(1) atom to form FLi4Co trigonal bipyramids that share corners with three equivalent F(3)Li4Co trigonal bipyramids, corners with three equivalent F(2)Li3Co trigonal pyramids, edges with two equivalent F(3)Li4Co trigonal bipyramids, and  an edgeedge with one F(2)Li3Co trigonal pyramid. is represented by the CIF card [CIF]
data_Li4CoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.653
_cell_length_b   5.498
_cell_length_c   6.596
_cell_angle_alpha   102.364
_cell_angle_beta   106.075
_cell_angle_gamma   109.391
_symmetry_Int_Tables_number   1
_cell_volume   112.998
_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
  Co  Co0  1  0.001  0.001  0.001  1.0
  F  F1  1  0.001  0.500  0.501  1.0
  F  F2  1  0.268  0.415  0.121  1.0
  F  F3  1  0.734  0.587  0.881  1.0
  F  F4  1  0.864  0.046  0.681  1.0
  F  F5  1  0.138  0.955  0.321  1.0
  Li  Li6  1  0.248  0.882  0.614  1.0
  Li  Li7  1  0.754  0.119  0.387  1.0
  Li  Li8  1  0.861  0.529  0.193  1.0
  Li  Li9  1  0.141  0.472  0.809  1.0
  O  O10  1  0.502  0.001  0.001  1.0
[/CIF]
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The structure described by Li4CoOF5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), and three equivalent F(3) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Co(1)O2F4 octahedra, corners with three equivalent Li(2)F5 trigonal bipyramids, corners with four equivalent Li(1)OF4 trigonal bipyramids, edges with two equivalent Co(1)O2F4 octahedra,  an edgeedge with one Li(2)F5 trigonal bipyramid, and edges with two equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to one F(1), one F(3), and three equivalent F(2) atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent Co(1)O2F4 octahedra, corners with three equivalent Li(2)F5 trigonal bipyramids, corners with three equivalent Li(1)OF4 trigonal bipyramids,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Li(1)OF4 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. Co(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(1)O2F4 octahedra, corners with two equivalent Li(1)OF4 trigonal bipyramids, corners with four equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent Li(2)F5 trigonal bipyramids, and edges with four equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedra are not tilted. O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Co(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Li(2) atoms. In the second F site, F(2) is bonded to three equivalent Li(2) and one Co(1) atom to form FLi3Co trigonal pyramids that share corners with three equivalent F(3)Li4Co trigonal bipyramids, corners with three equivalent F(2)Li3Co trigonal pyramids,  an edgeedge with one F(3)Li4Co trigonal bipyramid, and edges with two equivalent F(2)Li3Co trigonal pyramids. In the third F site, F(3) is bonded to one Li(2), three equivalent Li(1), and one Co(1) atom to form FLi4Co trigonal bipyramids that share corners with three equivalent F(3)Li4Co trigonal bipyramids, corners with three equivalent F(2)Li3Co trigonal pyramids, edges with two equivalent F(3)Li4Co trigonal bipyramids, and  an edgeedge with one F(2)Li3Co trigonal pyramid. is represented by the CIF card [CIF]
data_Li4CoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.653
_cell_length_b   5.498
_cell_length_c   6.596
_cell_angle_alpha   102.364
_cell_angle_beta   106.075
_cell_angle_gamma   109.391
_symmetry_Int_Tables_number   1
_cell_volume   112.998
_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
  Co  Co0  1  0.001  0.001  0.001  1.0
  F  F1  1  0.001  0.500  0.501  1.0
  F  F2  1  0.268  0.415  0.121  1.0
  F  F3  1  0.734  0.587  0.881  1.0
  F  F4  1  0.864  0.046  0.681  1.0
  F  F5  1  0.138  0.955  0.321  1.0
  Li  Li6  1  0.248  0.882  0.614  1.0
  Li  Li7  1  0.754  0.119  0.387  1.0
  Li  Li8  1  0.861  0.529  0.193  1.0
  Li  Li9  1  0.141  0.472  0.809  1.0
  O  O10  1  0.502  0.001  0.001  1.0
[/CIF]
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