The compound described by Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Co trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_Li2Fe3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   5.895
_cell_angle_alpha   60.355
_cell_angle_beta   60.355
_cell_angle_gamma   60.355
_symmetry_Int_Tables_number   1
_cell_volume   145.996
_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  0.880  0.880  0.880  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  Fe  Fe2  1  0.993  0.503  0.503  1.0
  Fe  Fe3  1  0.503  0.993  0.503  1.0
  Fe  Fe4  1  0.503  0.503  0.993  1.0
  Co  Co5  1  0.117  0.117  0.117  1.0
  O  O6  1  0.746  0.746  0.746  1.0
  O  O7  1  0.747  0.747  0.293  1.0
  O  O8  1  0.747  0.293  0.747  1.0
  O  O9  1  0.293  0.747  0.747  1.0
  O  O10  1  0.712  0.252  0.252  1.0
  O  O11  1  0.252  0.712  0.252  1.0
  O  O12  1  0.252  0.252  0.712  1.0
  O  O13  1  0.253  0.253  0.253  1.0
[/CIF]
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The compound described by Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Co trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_Li2Fe3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   5.895
_cell_angle_alpha   60.355
_cell_angle_beta   60.355
_cell_angle_gamma   60.355
_symmetry_Int_Tables_number   1
_cell_volume   145.996
_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  0.880  0.880  0.880  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  Fe  Fe2  1  0.993  0.503  0.503  1.0
  Fe  Fe3  1  0.503  0.993  0.503  1.0
  Fe  Fe4  1  0.503  0.503  0.993  1.0
  Co  Co5  1  0.117  0.117  0.117  1.0
  O  O6  1  0.746  0.746  0.746  1.0
  O  O7  1  0.747  0.747  0.293  1.0
  O  O8  1  0.747  0.293  0.747  1.0
  O  O9  1  0.293  0.747  0.747  1.0
  O  O10  1  0.712  0.252  0.252  1.0
  O  O11  1  0.252  0.712  0.252  1.0
  O  O12  1  0.252  0.252  0.712  1.0
  O  O13  1  0.253  0.253  0.253  1.0
[/CIF]
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