The material structure described by LiFe(CoO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi2Fe2Co square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.542
_cell_length_b   2.881
_cell_length_c   5.942
_cell_angle_alpha   89.988
_cell_angle_beta   104.926
_cell_angle_gamma   77.290
_symmetry_Int_Tables_number   1
_cell_volume   105.358
_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  0.333  0.333  0.833  1.0
  Fe  Fe1  1  0.334  0.333  0.333  1.0
  Co  Co2  1  0.676  0.662  0.663  1.0
  Co  Co3  1  0.990  0.005  0.004  1.0
  O  O4  1  0.008  0.496  0.211  1.0
  O  O5  1  0.368  0.816  0.581  1.0
  O  O6  1  0.299  0.851  0.085  1.0
  O  O7  1  0.687  0.156  0.877  1.0
  O  O8  1  0.659  0.171  0.456  1.0
  O  O9  1  0.979  0.511  0.790  1.0
[/CIF]
.
The material structure described by LiFe(CoO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi2Fe2Co square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.542
_cell_length_b   2.881
_cell_length_c   5.942
_cell_angle_alpha   89.988
_cell_angle_beta   104.926
_cell_angle_gamma   77.290
_symmetry_Int_Tables_number   1
_cell_volume   105.358
_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  0.333  0.333  0.833  1.0
  Fe  Fe1  1  0.334  0.333  0.333  1.0
  Co  Co2  1  0.676  0.662  0.663  1.0
  Co  Co3  1  0.990  0.005  0.004  1.0
  O  O4  1  0.008  0.496  0.211  1.0
  O  O5  1  0.368  0.816  0.581  1.0
  O  O6  1  0.299  0.851  0.085  1.0
  O  O7  1  0.687  0.156  0.877  1.0
  O  O8  1  0.659  0.171  0.456  1.0
  O  O9  1  0.979  0.511  0.790  1.0
[/CIF]
.