The crystal structure described by Li2Fe2CoO6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. Fe(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-17°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra, corners with four equivalent O(3)Li2Fe3 square pyramids, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(3)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(3)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. is represented by the CIF card [CIF]
data_Li2Fe2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.755
_cell_length_b   6.755
_cell_length_c   5.872
_cell_angle_alpha   75.077
_cell_angle_beta   75.077
_cell_angle_gamma   24.459
_symmetry_Int_Tables_number   1
_cell_volume   106.999
_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  0.351  0.351  0.305  1.0
  Li  Li1  1  0.649  0.649  0.695  1.0
  Fe  Fe2  1  0.340  0.340  0.833  1.0
  Fe  Fe3  1  0.660  0.660  0.167  1.0
  Co  Co4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.495  0.495  0.715  1.0
  O  O6  1  0.846  0.846  0.598  1.0
  O  O7  1  0.176  0.176  0.932  1.0
  O  O8  1  0.824  0.824  0.068  1.0
  O  O9  1  0.154  0.154  0.402  1.0
  O  O10  1  0.505  0.505  0.285  1.0
[/CIF]
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The crystal structure described by Li2Fe2CoO6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. Fe(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-17°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra, corners with four equivalent O(3)Li2Fe3 square pyramids, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(3)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(3)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. is represented by the CIF card [CIF]
data_Li2Fe2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.755
_cell_length_b   6.755
_cell_length_c   5.872
_cell_angle_alpha   75.077
_cell_angle_beta   75.077
_cell_angle_gamma   24.459
_symmetry_Int_Tables_number   1
_cell_volume   106.999
_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  0.351  0.351  0.305  1.0
  Li  Li1  1  0.649  0.649  0.695  1.0
  Fe  Fe2  1  0.340  0.340  0.833  1.0
  Fe  Fe3  1  0.660  0.660  0.167  1.0
  Co  Co4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.495  0.495  0.715  1.0
  O  O6  1  0.846  0.846  0.598  1.0
  O  O7  1  0.176  0.176  0.932  1.0
  O  O8  1  0.824  0.824  0.068  1.0
  O  O9  1  0.154  0.154  0.402  1.0
  O  O10  1  0.505  0.505  0.285  1.0
[/CIF]
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