The material described by LiFeCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. 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(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular 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 rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_LiFeCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.848
_cell_length_b   5.848
_cell_length_c   5.848
_cell_angle_alpha   89.970
_cell_angle_beta   119.157
_cell_angle_gamma   59.185
_symmetry_Int_Tables_number   1
_cell_volume   141.401
_cell_formula_units_Z   2
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  0.750  0.120  0.630  1.0
  Li  Li1  1  0.250  0.880  0.370  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.500  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  0.538  0.747  0.792  1.0
  O  O7  1  0.962  0.747  0.215  1.0
  O  O8  1  0.983  0.288  0.229  1.0
  O  O9  1  0.517  0.754  0.229  1.0
  O  O10  1  0.483  0.246  0.771  1.0
  O  O11  1  0.017  0.712  0.771  1.0
  O  O12  1  0.038  0.253  0.785  1.0
  O  O13  1  0.462  0.253  0.208  1.0
[/CIF]
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The material described by LiFeCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. 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(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular 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 rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_LiFeCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.848
_cell_length_b   5.848
_cell_length_c   5.848
_cell_angle_alpha   89.970
_cell_angle_beta   119.157
_cell_angle_gamma   59.185
_symmetry_Int_Tables_number   1
_cell_volume   141.401
_cell_formula_units_Z   2
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  0.750  0.120  0.630  1.0
  Li  Li1  1  0.250  0.880  0.370  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.500  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  0.538  0.747  0.792  1.0
  O  O7  1  0.962  0.747  0.215  1.0
  O  O8  1  0.983  0.288  0.229  1.0
  O  O9  1  0.517  0.754  0.229  1.0
  O  O10  1  0.483  0.246  0.771  1.0
  O  O11  1  0.017  0.712  0.771  1.0
  O  O12  1  0.038  0.253  0.785  1.0
  O  O13  1  0.462  0.253  0.208  1.0
[/CIF]
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