The material structure described by Li2FeCoO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(1)Li3FeCo2 octahedra, and edges with eight equivalent O(2)Li3Fe2Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with eight equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2FeCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   5.759
_cell_length_c   5.798
_cell_angle_alpha   60.691
_cell_angle_beta   60.691
_cell_angle_gamma   90.123
_symmetry_Int_Tables_number   1
_cell_volume   138.627
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.000  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.782  0.768  0.968  1.0
  O  O9  1  0.748  0.226  0.503  1.0
  O  O10  1  0.226  0.748  0.003  1.0
  O  O11  1  0.768  0.782  0.468  1.0
  O  O12  1  0.232  0.218  0.532  1.0
  O  O13  1  0.774  0.252  0.997  1.0
  O  O14  1  0.252  0.774  0.497  1.0
  O  O15  1  0.218  0.232  0.032  1.0
[/CIF]
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The material structure described by Li2FeCoO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(1)Li3FeCo2 octahedra, and edges with eight equivalent O(2)Li3Fe2Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with eight equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2FeCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   5.759
_cell_length_c   5.798
_cell_angle_alpha   60.691
_cell_angle_beta   60.691
_cell_angle_gamma   90.123
_symmetry_Int_Tables_number   1
_cell_volume   138.627
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.000  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.782  0.768  0.968  1.0
  O  O9  1  0.748  0.226  0.503  1.0
  O  O10  1  0.226  0.748  0.003  1.0
  O  O11  1  0.768  0.782  0.468  1.0
  O  O12  1  0.232  0.218  0.532  1.0
  O  O13  1  0.774  0.252  0.997  1.0
  O  O14  1  0.252  0.774  0.497  1.0
  O  O15  1  0.218  0.232  0.032  1.0
[/CIF]
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