The compound described by Li3Fe(CoO2)4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three 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(3) atoms to form OLi3FeCo2 octahedra that share corners with six equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2FeCo3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), one Co(2), and one Co(3) atom to form OLi2FeCo3 octahedra that share corners with six equivalent O(2)Li2FeCo3 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(2)Li2FeCo3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3FeCo2 octahedra, and edges with eight equivalent O(2)Li2FeCo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   5.874
_cell_length_c   5.966
_cell_angle_alpha   60.360
_cell_angle_beta   60.360
_cell_angle_gamma   60.990
_symmetry_Int_Tables_number   1
_cell_volume   147.439
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.262  0.262  0.227  1.0
  O  O9  1  0.747  0.271  0.230  1.0
  O  O10  1  0.271  0.747  0.230  1.0
  O  O11  1  0.752  0.752  0.234  1.0
  O  O12  1  0.248  0.248  0.766  1.0
  O  O13  1  0.729  0.253  0.770  1.0
  O  O14  1  0.253  0.729  0.770  1.0
  O  O15  1  0.738  0.738  0.773  1.0
[/CIF]
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The compound described by Li3Fe(CoO2)4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three 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(3) atoms to form OLi3FeCo2 octahedra that share corners with six equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2FeCo3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), one Co(2), and one Co(3) atom to form OLi2FeCo3 octahedra that share corners with six equivalent O(2)Li2FeCo3 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(2)Li2FeCo3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3FeCo2 octahedra, and edges with eight equivalent O(2)Li2FeCo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   5.874
_cell_length_c   5.966
_cell_angle_alpha   60.360
_cell_angle_beta   60.360
_cell_angle_gamma   60.990
_symmetry_Int_Tables_number   1
_cell_volume   147.439
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.262  0.262  0.227  1.0
  O  O9  1  0.747  0.271  0.230  1.0
  O  O10  1  0.271  0.747  0.230  1.0
  O  O11  1  0.752  0.752  0.234  1.0
  O  O12  1  0.248  0.248  0.766  1.0
  O  O13  1  0.729  0.253  0.770  1.0
  O  O14  1  0.253  0.729  0.770  1.0
  O  O15  1  0.738  0.738  0.773  1.0
[/CIF]
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