The crystal structure described by Li2Fe(CoO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-56°. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Co(4)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth Co site, Co(4) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.076
_cell_length_b   10.131
_cell_length_c   4.992
_cell_angle_alpha   94.360
_cell_angle_beta   60.185
_cell_angle_gamma   97.458
_symmetry_Int_Tables_number   1
_cell_volume   220.821
_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  0.237  0.748  0.321  1.0
  Li  Li1  1  0.430  0.251  0.340  1.0
  Li  Li2  1  0.605  0.751  0.598  1.0
  Li  Li3  1  0.790  0.251  0.613  1.0
  Fe  Fe4  1  0.001  0.000  0.002  1.0
  Fe  Fe5  1  0.491  0.500  0.014  1.0
  Co  Co6  1  0.332  0.000  0.338  1.0
  Co  Co7  1  0.827  0.499  0.339  1.0
  Co  Co8  1  0.165  0.500  0.673  1.0
  Co  Co9  1  0.664  0.000  0.674  1.0
  O  O10  1  0.174  0.602  0.016  1.0
  O  O11  1  0.377  0.102  0.003  1.0
  O  O12  1  0.626  0.899  0.997  1.0
  O  O13  1  0.796  0.395  0.037  1.0
  O  O14  1  0.970  0.898  0.355  1.0
  O  O15  1  0.145  0.386  0.362  1.0
  O  O16  1  0.503  0.615  0.350  1.0
  O  O17  1  0.676  0.102  0.360  1.0
  O  O18  1  0.018  0.103  0.658  1.0
  O  O19  1  0.328  0.898  0.654  1.0
  O  O20  1  0.498  0.392  0.652  1.0
  O  O21  1  0.846  0.607  0.643  1.0
[/CIF]
.
The crystal structure described by Li2Fe(CoO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-56°. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Co(4)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth Co site, Co(4) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.076
_cell_length_b   10.131
_cell_length_c   4.992
_cell_angle_alpha   94.360
_cell_angle_beta   60.185
_cell_angle_gamma   97.458
_symmetry_Int_Tables_number   1
_cell_volume   220.821
_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  0.237  0.748  0.321  1.0
  Li  Li1  1  0.430  0.251  0.340  1.0
  Li  Li2  1  0.605  0.751  0.598  1.0
  Li  Li3  1  0.790  0.251  0.613  1.0
  Fe  Fe4  1  0.001  0.000  0.002  1.0
  Fe  Fe5  1  0.491  0.500  0.014  1.0
  Co  Co6  1  0.332  0.000  0.338  1.0
  Co  Co7  1  0.827  0.499  0.339  1.0
  Co  Co8  1  0.165  0.500  0.673  1.0
  Co  Co9  1  0.664  0.000  0.674  1.0
  O  O10  1  0.174  0.602  0.016  1.0
  O  O11  1  0.377  0.102  0.003  1.0
  O  O12  1  0.626  0.899  0.997  1.0
  O  O13  1  0.796  0.395  0.037  1.0
  O  O14  1  0.970  0.898  0.355  1.0
  O  O15  1  0.145  0.386  0.362  1.0
  O  O16  1  0.503  0.615  0.350  1.0
  O  O17  1  0.676  0.102  0.360  1.0
  O  O18  1  0.018  0.103  0.658  1.0
  O  O19  1  0.328  0.898  0.654  1.0
  O  O20  1  0.498  0.392  0.652  1.0
  O  O21  1  0.846  0.607  0.643  1.0
[/CIF]
.