The structure described by Li3Fe2(CoO4)2 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 Fe(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, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 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, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are two inequivalent Co sites. In the first Co site, 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(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(2) atom to form OLi2FeCo2 square pyramids that share corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with seven equivalent O(1)Li2FeCo2 square pyramids, edges with four equivalent O(3)Li3Fe2Co octahedra, edges with two equivalent O(2)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2FeCo2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi2Fe2Co square pyramids that share corners with four equivalent O(1)Li2FeCo2 square pyramids, corners with five equivalent O(2)Li2Fe2Co square pyramids, edges with four equivalent O(3)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li2FeCo2 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Co(2) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(3)Li3Fe2Co octahedra, edges with four equivalent O(2)Li2Fe2Co square pyramids, and edges with eight equivalent O(1)Li2FeCo2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.892
_cell_length_b   5.892
_cell_length_c   5.872
_cell_angle_alpha   60.284
_cell_angle_beta   60.284
_cell_angle_gamma   60.646
_symmetry_Int_Tables_number   1
_cell_volume   145.486
_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  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.785  0.223  0.757  1.0
  O  O8  1  0.229  0.229  0.762  1.0
  O  O9  1  0.777  0.215  0.243  1.0
  O  O10  1  0.245  0.245  0.268  1.0
  O  O11  1  0.755  0.755  0.732  1.0
  O  O12  1  0.223  0.785  0.757  1.0
  O  O13  1  0.771  0.771  0.238  1.0
  O  O14  1  0.215  0.777  0.243  1.0
[/CIF]
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The structure described by Li3Fe2(CoO4)2 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 Fe(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, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 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, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are two inequivalent Co sites. In the first Co site, 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(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(2) atom to form OLi2FeCo2 square pyramids that share corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with seven equivalent O(1)Li2FeCo2 square pyramids, edges with four equivalent O(3)Li3Fe2Co octahedra, edges with two equivalent O(2)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2FeCo2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi2Fe2Co square pyramids that share corners with four equivalent O(1)Li2FeCo2 square pyramids, corners with five equivalent O(2)Li2Fe2Co square pyramids, edges with four equivalent O(3)Li3Fe2Co octahedra, and edges with four equivalent O(1)Li2FeCo2 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Co(2) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(3)Li3Fe2Co octahedra, edges with four equivalent O(2)Li2Fe2Co square pyramids, and edges with eight equivalent O(1)Li2FeCo2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.892
_cell_length_b   5.892
_cell_length_c   5.872
_cell_angle_alpha   60.284
_cell_angle_beta   60.284
_cell_angle_gamma   60.646
_symmetry_Int_Tables_number   1
_cell_volume   145.486
_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  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.785  0.223  0.757  1.0
  O  O8  1  0.229  0.229  0.762  1.0
  O  O9  1  0.777  0.215  0.243  1.0
  O  O10  1  0.245  0.245  0.268  1.0
  O  O11  1  0.755  0.755  0.732  1.0
  O  O12  1  0.223  0.785  0.757  1.0
  O  O13  1  0.771  0.771  0.238  1.0
  O  O14  1  0.215  0.777  0.243  1.0
[/CIF]
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