The compound described by LiFeCo3O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share 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. There are two 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 in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LiFeCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   5.768
_cell_length_c   5.894
_cell_angle_alpha   60.703
_cell_angle_beta   60.703
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   140.093
_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
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Co  Co2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.286  0.756  0.202  1.0
  O  O6  1  0.732  0.732  0.804  1.0
  O  O7  1  0.756  0.756  0.202  1.0
  O  O8  1  0.756  0.286  0.202  1.0
  O  O9  1  0.244  0.714  0.798  1.0
  O  O10  1  0.244  0.244  0.798  1.0
  O  O11  1  0.268  0.268  0.196  1.0
  O  O12  1  0.714  0.244  0.798  1.0
[/CIF]
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The compound described by LiFeCo3O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share 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. There are two 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 in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LiFeCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   5.768
_cell_length_c   5.894
_cell_angle_alpha   60.703
_cell_angle_beta   60.703
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   140.093
_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
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Co  Co2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.286  0.756  0.202  1.0
  O  O6  1  0.732  0.732  0.804  1.0
  O  O7  1  0.756  0.756  0.202  1.0
  O  O8  1  0.756  0.286  0.202  1.0
  O  O9  1  0.244  0.714  0.798  1.0
  O  O10  1  0.244  0.244  0.798  1.0
  O  O11  1  0.268  0.268  0.196  1.0
  O  O12  1  0.714  0.244  0.798  1.0
[/CIF]
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