The material structure described by Li3Fe(CoO3)2 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 one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five 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(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(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four 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 6-7°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four 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 7-8°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(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 5-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(2)Li3Fe2Co octahedra, corners with four equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li3Fe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.455
_cell_length_b   6.455
_cell_length_c   5.756
_cell_angle_alpha   76.318
_cell_angle_beta   76.318
_cell_angle_gamma   25.440
_symmetry_Int_Tables_number   1
_cell_volume   99.949
_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  0.670  0.670  0.663  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.330  0.330  0.337  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Co  Co4  1  0.668  0.668  0.165  1.0
  Co  Co5  1  0.332  0.332  0.835  1.0
  O  O6  1  0.161  0.161  0.397  1.0
  O  O7  1  0.492  0.492  0.737  1.0
  O  O8  1  0.825  0.825  0.067  1.0
  O  O9  1  0.508  0.508  0.263  1.0
  O  O10  1  0.839  0.839  0.603  1.0
  O  O11  1  0.175  0.175  0.933  1.0
[/CIF]
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The material structure described by Li3Fe(CoO3)2 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 one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five 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(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(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four 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 6-7°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four 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 7-8°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(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 5-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(2)Li3Fe2Co octahedra, corners with four equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li3Fe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.455
_cell_length_b   6.455
_cell_length_c   5.756
_cell_angle_alpha   76.318
_cell_angle_beta   76.318
_cell_angle_gamma   25.440
_symmetry_Int_Tables_number   1
_cell_volume   99.949
_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  0.670  0.670  0.663  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.330  0.330  0.337  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Co  Co4  1  0.668  0.668  0.165  1.0
  Co  Co5  1  0.332  0.332  0.835  1.0
  O  O6  1  0.161  0.161  0.397  1.0
  O  O7  1  0.492  0.492  0.737  1.0
  O  O8  1  0.825  0.825  0.067  1.0
  O  O9  1  0.508  0.508  0.263  1.0
  O  O10  1  0.839  0.839  0.603  1.0
  O  O11  1  0.175  0.175  0.933  1.0
[/CIF]
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