The structure described by Li2FeCo3O8 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. 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 Fe(1)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)FeCo3 trigonal pyramids and corners with six equivalent O(3)LiFeCo2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(2), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(4)FeCo3 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(3)LiFeCo2 trigonal pyramids,  an edgeedge with one O(4)FeCo3 trigonal pyramid, and edges with two equivalent O(3)LiFeCo2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Fe(1) and three equivalent Co(1) atoms to form distorted OFeCo3 trigonal pyramids that share corners with three equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(3)LiFeCo2 trigonal pyramids, and edges with three equivalent O(3)LiFeCo2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.735
_cell_length_b   5.735
_cell_length_c   5.735
_cell_angle_alpha   59.669
_cell_angle_beta   59.669
_cell_angle_gamma   59.669
_symmetry_Int_Tables_number   1
_cell_volume   132.390
_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  0.123  0.123  0.123  1.0
  Li  Li1  1  0.499  0.499  0.499  1.0
  Fe  Fe2  1  0.881  0.881  0.881  1.0
  Co  Co3  1  0.011  0.498  0.498  1.0
  Co  Co4  1  0.498  0.011  0.498  1.0
  Co  Co5  1  0.498  0.498  0.011  1.0
  O  O6  1  0.265  0.265  0.265  1.0
  O  O7  1  0.246  0.246  0.712  1.0
  O  O8  1  0.246  0.712  0.246  1.0
  O  O9  1  0.712  0.246  0.246  1.0
  O  O10  1  0.286  0.747  0.747  1.0
  O  O11  1  0.747  0.286  0.747  1.0
  O  O12  1  0.747  0.747  0.286  1.0
  O  O13  1  0.741  0.741  0.741  1.0
[/CIF]
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The structure described by Li2FeCo3O8 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. 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 Fe(1)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)FeCo3 trigonal pyramids and corners with six equivalent O(3)LiFeCo2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(2), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(4)FeCo3 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(3)LiFeCo2 trigonal pyramids,  an edgeedge with one O(4)FeCo3 trigonal pyramid, and edges with two equivalent O(3)LiFeCo2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Fe(1) and three equivalent Co(1) atoms to form distorted OFeCo3 trigonal pyramids that share corners with three equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(3)LiFeCo2 trigonal pyramids, and edges with three equivalent O(3)LiFeCo2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.735
_cell_length_b   5.735
_cell_length_c   5.735
_cell_angle_alpha   59.669
_cell_angle_beta   59.669
_cell_angle_gamma   59.669
_symmetry_Int_Tables_number   1
_cell_volume   132.390
_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  0.123  0.123  0.123  1.0
  Li  Li1  1  0.499  0.499  0.499  1.0
  Fe  Fe2  1  0.881  0.881  0.881  1.0
  Co  Co3  1  0.011  0.498  0.498  1.0
  Co  Co4  1  0.498  0.011  0.498  1.0
  Co  Co5  1  0.498  0.498  0.011  1.0
  O  O6  1  0.265  0.265  0.265  1.0
  O  O7  1  0.246  0.246  0.712  1.0
  O  O8  1  0.246  0.712  0.246  1.0
  O  O9  1  0.712  0.246  0.246  1.0
  O  O10  1  0.286  0.747  0.747  1.0
  O  O11  1  0.747  0.286  0.747  1.0
  O  O12  1  0.747  0.747  0.286  1.0
  O  O13  1  0.741  0.741  0.741  1.0
[/CIF]
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