The material described by Li4Co3O3F4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Co(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form CoO5F octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with five equivalent Co(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Co(1)O5F octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with four equivalent Co(2)O6 octahedra, and edges with eight equivalent Co(1)O5F octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share  a cornercorner with one F(2)Li6 octahedra, corners with five equivalent O(1)LiCo5 octahedra, edges with four equivalent O(2)Co6 octahedra, edges with four equivalent O(1)LiCo5 octahedra, and edges with four equivalent F(1)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to two equivalent Co(1) and four equivalent Co(2) atoms to form OCo6 octahedra that share corners with two equivalent F(1)Li5Co octahedra, corners with four equivalent O(2)Co6 octahedra, edges with four equivalent O(2)Co6 octahedra, and edges with eight equivalent O(1)LiCo5 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one O(2)Co6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent F(1)Li5Co octahedra, edges with four equivalent O(1)LiCo5 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiCo5 octahedra,  a cornercorner with one F(1)Li5Co octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li4Co3O3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.137
_cell_length_b   15.137
_cell_length_c   15.137
_cell_angle_alpha   168.807
_cell_angle_beta   168.807
_cell_angle_gamma   15.855
_symmetry_Int_Tables_number   1
_cell_volume   130.691
_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  0.148  0.148  0.000  1.0
  Li  Li1  1  0.717  0.717  0.000  1.0
  Li  Li2  1  0.283  0.283  0.000  1.0
  Li  Li3  1  0.852  0.852  0.000  1.0
  Co  Co4  1  0.426  0.426  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.574  0.574  0.000  1.0
  O  O7  1  0.925  0.925  0.000  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.075  0.075  0.000  1.0
  F  F10  1  0.649  0.649  0.000  1.0
  F  F11  1  0.216  0.216  0.000  1.0
  F  F12  1  0.784  0.784  0.000  1.0
  F  F13  1  0.351  0.351  0.000  1.0
[/CIF]
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The material described by Li4Co3O3F4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Co(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form CoO5F octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with five equivalent Co(1)O5F octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Co(1)O5F octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with four equivalent Co(2)O6 octahedra, and edges with eight equivalent Co(1)O5F octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share  a cornercorner with one F(2)Li6 octahedra, corners with five equivalent O(1)LiCo5 octahedra, edges with four equivalent O(2)Co6 octahedra, edges with four equivalent O(1)LiCo5 octahedra, and edges with four equivalent F(1)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to two equivalent Co(1) and four equivalent Co(2) atoms to form OCo6 octahedra that share corners with two equivalent F(1)Li5Co octahedra, corners with four equivalent O(2)Co6 octahedra, edges with four equivalent O(2)Co6 octahedra, and edges with eight equivalent O(1)LiCo5 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one O(2)Co6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four equivalent F(1)Li5Co octahedra, edges with four equivalent O(1)LiCo5 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiCo5 octahedra,  a cornercorner with one F(1)Li5Co octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Co octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li4Co3O3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.137
_cell_length_b   15.137
_cell_length_c   15.137
_cell_angle_alpha   168.807
_cell_angle_beta   168.807
_cell_angle_gamma   15.855
_symmetry_Int_Tables_number   1
_cell_volume   130.691
_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  0.148  0.148  0.000  1.0
  Li  Li1  1  0.717  0.717  0.000  1.0
  Li  Li2  1  0.283  0.283  0.000  1.0
  Li  Li3  1  0.852  0.852  0.000  1.0
  Co  Co4  1  0.426  0.426  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.574  0.574  0.000  1.0
  O  O7  1  0.925  0.925  0.000  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.075  0.075  0.000  1.0
  F  F10  1  0.649  0.649  0.000  1.0
  F  F11  1  0.216  0.216  0.000  1.0
  F  F12  1  0.784  0.784  0.000  1.0
  F  F13  1  0.351  0.351  0.000  1.0
[/CIF]
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