The compound described by Li2FeCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   5.971
_cell_angle_alpha   60.294
_cell_angle_beta   60.294
_cell_angle_gamma   59.432
_symmetry_Int_Tables_number   1
_cell_volume   142.998
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.725  0.230  0.787  1.0
  O  O7  1  0.256  0.256  0.202  1.0
  O  O8  1  0.230  0.725  0.787  1.0
  O  O9  1  0.245  0.245  0.799  1.0
  O  O10  1  0.755  0.755  0.201  1.0
  O  O11  1  0.770  0.275  0.213  1.0
  O  O12  1  0.744  0.744  0.798  1.0
  O  O13  1  0.275  0.770  0.213  1.0
[/CIF]
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The compound described by Li2FeCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   5.971
_cell_angle_alpha   60.294
_cell_angle_beta   60.294
_cell_angle_gamma   59.432
_symmetry_Int_Tables_number   1
_cell_volume   142.998
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.725  0.230  0.787  1.0
  O  O7  1  0.256  0.256  0.202  1.0
  O  O8  1  0.230  0.725  0.787  1.0
  O  O9  1  0.245  0.245  0.799  1.0
  O  O10  1  0.755  0.755  0.201  1.0
  O  O11  1  0.770  0.275  0.213  1.0
  O  O12  1  0.744  0.744  0.798  1.0
  O  O13  1  0.275  0.770  0.213  1.0
[/CIF]
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