The material described by Li3Fe5(CoO6)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(3), and one Co(2) atom to form OLiFe3Co square pyramids that share  a cornercorner with one O(1)LiFe3Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(4)Li2Fe2Co square pyramid,  an edgeedge with one O(1)LiFe3Co square pyramid, edges with three equivalent O(3)LiFe3Co square pyramids, and edges with three equivalent O(5)LiFe3Co square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(4), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(2)Li2Fe2Co square pyramid, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(2)Li2Fe2Co square pyramid,  an edgeedge with one O(3)LiFe3Co square pyramid, edges with three equivalent O(4)Li2Fe2Co square pyramids, and edges with three equivalent O(6)Li2Fe2Co square pyramids. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(3), and one Co(2) atom to form OLiFe3Co square pyramids that share  a cornercorner with one O(3)LiFe3Co square pyramid, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(2)Li2Fe2Co square pyramid,  an edgeedge with one O(3)LiFe3Co square pyramid, edges with three equivalent O(1)LiFe3Co square pyramids, and edges with three equivalent O(5)LiFe3Co square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(4), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(4)Li2Fe2Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(4)Li2Fe2Co square pyramid,  an edgeedge with one O(1)LiFe3Co square pyramid, edges with three equivalent O(2)Li2Fe2Co square pyramids, and edges with three equivalent O(6)Li2Fe2Co square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(3), and one Co(2) atom to form OLiFe3Co square pyramids that share  a cornercorner with one O(5)LiFe3Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids,  an edgeedge with one O(6)Li2Fe2Co square pyramid,  an edgeedge with one O(5)LiFe3Co square pyramid, edges with three equivalent O(1)LiFe3Co square pyramids, and edges with three equivalent O(3)LiFe3Co square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(4), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(6)Li2Fe2Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids,  an edgeedge with one O(6)Li2Fe2Co square pyramid,  an edgeedge with one O(5)LiFe3Co square pyramid, edges with three equivalent O(2)Li2Fe2Co square pyramids, and edges with three equivalent O(4)Li2Fe2Co square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe5(CoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.146
_cell_length_c   9.834
_cell_angle_alpha   84.765
_cell_angle_beta   84.765
_cell_angle_gamma   121.202
_symmetry_Int_Tables_number   1
_cell_volume   218.872
_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  0.673  0.850  0.741  1.0
  Li  Li1  1  0.150  0.327  0.259  1.0
  Li  Li2  1  0.079  0.921  0.500  1.0
  Fe  Fe3  1  0.921  0.079  0.000  1.0
  Fe  Fe4  1  0.013  0.526  0.735  1.0
  Fe  Fe5  1  0.474  0.987  0.265  1.0
  Fe  Fe6  1  0.584  0.416  0.000  1.0
  Fe  Fe7  1  0.432  0.568  0.500  1.0
  Co  Co8  1  0.746  0.254  0.500  1.0
  Co  Co9  1  0.248  0.752  0.000  1.0
  O  O10  1  0.879  0.370  0.112  1.0
  O  O11  1  0.630  0.121  0.888  1.0
  O  O12  1  0.727  0.547  0.619  1.0
  O  O13  1  0.961  0.774  0.887  1.0
  O  O14  1  0.453  0.273  0.381  1.0
  O  O15  1  0.766  0.968  0.377  1.0
  O  O16  1  0.520  0.719  0.111  1.0
  O  O17  1  0.226  0.039  0.113  1.0
  O  O18  1  0.392  0.860  0.617  1.0
  O  O19  1  0.032  0.234  0.623  1.0
  O  O20  1  0.281  0.480  0.889  1.0
  O  O21  1  0.140  0.608  0.383  1.0
[/CIF]
.
The material described by Li3Fe5(CoO6)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(3), and one Co(2) atom to form OLiFe3Co square pyramids that share  a cornercorner with one O(1)LiFe3Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(4)Li2Fe2Co square pyramid,  an edgeedge with one O(1)LiFe3Co square pyramid, edges with three equivalent O(3)LiFe3Co square pyramids, and edges with three equivalent O(5)LiFe3Co square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(4), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(2)Li2Fe2Co square pyramid, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(2)Li2Fe2Co square pyramid,  an edgeedge with one O(3)LiFe3Co square pyramid, edges with three equivalent O(4)Li2Fe2Co square pyramids, and edges with three equivalent O(6)Li2Fe2Co square pyramids. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(3), and one Co(2) atom to form OLiFe3Co square pyramids that share  a cornercorner with one O(3)LiFe3Co square pyramid, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(2)Li2Fe2Co square pyramid,  an edgeedge with one O(3)LiFe3Co square pyramid, edges with three equivalent O(1)LiFe3Co square pyramids, and edges with three equivalent O(5)LiFe3Co square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(4), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(4)Li2Fe2Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(6)Li2Fe2Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids, corners with two equivalent O(5)LiFe3Co square pyramids,  an edgeedge with one O(4)Li2Fe2Co square pyramid,  an edgeedge with one O(1)LiFe3Co square pyramid, edges with three equivalent O(2)Li2Fe2Co square pyramids, and edges with three equivalent O(6)Li2Fe2Co square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(3), and one Co(2) atom to form OLiFe3Co square pyramids that share  a cornercorner with one O(5)LiFe3Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids,  an edgeedge with one O(6)Li2Fe2Co square pyramid,  an edgeedge with one O(5)LiFe3Co square pyramid, edges with three equivalent O(1)LiFe3Co square pyramids, and edges with three equivalent O(3)LiFe3Co square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(4), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(6)Li2Fe2Co square pyramid, corners with two equivalent O(2)Li2Fe2Co square pyramids, corners with two equivalent O(4)Li2Fe2Co square pyramids, corners with two equivalent O(1)LiFe3Co square pyramids, corners with two equivalent O(3)LiFe3Co square pyramids,  an edgeedge with one O(6)Li2Fe2Co square pyramid,  an edgeedge with one O(5)LiFe3Co square pyramid, edges with three equivalent O(2)Li2Fe2Co square pyramids, and edges with three equivalent O(4)Li2Fe2Co square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe5(CoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.146
_cell_length_c   9.834
_cell_angle_alpha   84.765
_cell_angle_beta   84.765
_cell_angle_gamma   121.202
_symmetry_Int_Tables_number   1
_cell_volume   218.872
_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  0.673  0.850  0.741  1.0
  Li  Li1  1  0.150  0.327  0.259  1.0
  Li  Li2  1  0.079  0.921  0.500  1.0
  Fe  Fe3  1  0.921  0.079  0.000  1.0
  Fe  Fe4  1  0.013  0.526  0.735  1.0
  Fe  Fe5  1  0.474  0.987  0.265  1.0
  Fe  Fe6  1  0.584  0.416  0.000  1.0
  Fe  Fe7  1  0.432  0.568  0.500  1.0
  Co  Co8  1  0.746  0.254  0.500  1.0
  Co  Co9  1  0.248  0.752  0.000  1.0
  O  O10  1  0.879  0.370  0.112  1.0
  O  O11  1  0.630  0.121  0.888  1.0
  O  O12  1  0.727  0.547  0.619  1.0
  O  O13  1  0.961  0.774  0.887  1.0
  O  O14  1  0.453  0.273  0.381  1.0
  O  O15  1  0.766  0.968  0.377  1.0
  O  O16  1  0.520  0.719  0.111  1.0
  O  O17  1  0.226  0.039  0.113  1.0
  O  O18  1  0.392  0.860  0.617  1.0
  O  O19  1  0.032  0.234  0.623  1.0
  O  O20  1  0.281  0.480  0.889  1.0
  O  O21  1  0.140  0.608  0.383  1.0
[/CIF]
.