The crystal structure described by Li3Fe2CoO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(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 LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third Li site, Li(3) 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are two 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-10°. In the second Fe site, Fe(2) 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(2), and one Co(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(2), and one Co(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(2), and one Co(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   5.120
_cell_length_c   9.888
_cell_angle_alpha   94.885
_cell_angle_beta   85.448
_cell_angle_gamma   60.385
_symmetry_Int_Tables_number   1
_cell_volume   221.757
_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  0.673  0.660  0.998  1.0
  Li  Li1  1  0.160  0.174  0.502  1.0
  Li  Li2  1  0.323  0.331  0.001  1.0
  Li  Li3  1  0.830  0.824  0.499  1.0
  Li  Li4  1  0.510  0.502  0.499  1.0
  Li  Li5  1  0.003  0.009  0.001  1.0
  Fe  Fe6  1  0.247  0.748  0.250  1.0
  Fe  Fe7  1  0.752  0.252  0.750  1.0
  Fe  Fe8  1  0.586  0.085  0.250  1.0
  Fe  Fe9  1  0.082  0.581  0.750  1.0
  Co  Co10  1  0.417  0.917  0.750  1.0
  Co  Co11  1  0.917  0.417  0.250  1.0
  O  O12  1  0.267  0.066  0.141  1.0
  O  O13  1  0.800  0.534  0.632  1.0
  O  O14  1  0.566  0.767  0.359  1.0
  O  O15  1  0.034  0.299  0.868  1.0
  O  O16  1  0.618  0.382  0.134  1.0
  O  O17  1  0.137  0.875  0.639  1.0
  O  O18  1  0.951  0.718  0.133  1.0
  O  O19  1  0.458  0.198  0.638  1.0
  O  O20  1  0.215  0.451  0.366  1.0
  O  O21  1  0.696  0.958  0.861  1.0
  O  O22  1  0.882  0.116  0.367  1.0
  O  O23  1  0.375  0.636  0.862  1.0
[/CIF]
.
The crystal structure described by Li3Fe2CoO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(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 LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third Li site, Li(3) 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are two 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-10°. In the second Fe site, Fe(2) 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. 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 Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(2), and one Co(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(2), and one Co(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(2), and one Co(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   5.120
_cell_length_c   9.888
_cell_angle_alpha   94.885
_cell_angle_beta   85.448
_cell_angle_gamma   60.385
_symmetry_Int_Tables_number   1
_cell_volume   221.757
_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  0.673  0.660  0.998  1.0
  Li  Li1  1  0.160  0.174  0.502  1.0
  Li  Li2  1  0.323  0.331  0.001  1.0
  Li  Li3  1  0.830  0.824  0.499  1.0
  Li  Li4  1  0.510  0.502  0.499  1.0
  Li  Li5  1  0.003  0.009  0.001  1.0
  Fe  Fe6  1  0.247  0.748  0.250  1.0
  Fe  Fe7  1  0.752  0.252  0.750  1.0
  Fe  Fe8  1  0.586  0.085  0.250  1.0
  Fe  Fe9  1  0.082  0.581  0.750  1.0
  Co  Co10  1  0.417  0.917  0.750  1.0
  Co  Co11  1  0.917  0.417  0.250  1.0
  O  O12  1  0.267  0.066  0.141  1.0
  O  O13  1  0.800  0.534  0.632  1.0
  O  O14  1  0.566  0.767  0.359  1.0
  O  O15  1  0.034  0.299  0.868  1.0
  O  O16  1  0.618  0.382  0.134  1.0
  O  O17  1  0.137  0.875  0.639  1.0
  O  O18  1  0.951  0.718  0.133  1.0
  O  O19  1  0.458  0.198  0.638  1.0
  O  O20  1  0.215  0.451  0.366  1.0
  O  O21  1  0.696  0.958  0.861  1.0
  O  O22  1  0.882  0.116  0.367  1.0
  O  O23  1  0.375  0.636  0.862  1.0
[/CIF]
.