The material described by Li6Fe9CoO20 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(2)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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the second Li site, Li(2) is bonded to one O(5), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the third Li site, Li(3) is bonded to one O(13), one O(8), two equivalent O(10), and two equivalent O(11) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra, corners with four equivalent Fe(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), two equivalent O(14), and two equivalent O(15) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the fifth Li site, Li(5) is bonded to one O(15), one O(19), two equivalent O(16), and two equivalent O(17) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. In the sixth Li site, Li(6) is bonded to one O(18), one O(3), two equivalent O(1), and two equivalent O(20) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra, corners with four equivalent Fe(9)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Fe site, Fe(2) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with four 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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the third Fe site, Fe(3) is bonded to one O(4), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(9), two equivalent O(10), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(15), two equivalent O(12), and two equivalent O(13) atoms to form FeO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(15) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(18), two equivalent O(16), and two equivalent O(17) atoms to form FeO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the ninth Fe site, Fe(9) is bonded to one O(19), one O(2), two equivalent O(1), and two equivalent O(20) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. Co(1) is bonded to one O(16), one O(20), two equivalent O(18), and two equivalent O(19) atoms to form CoO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(6), one Fe(1), and two equivalent Fe(9) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(5)Li3Fe3 octahedra, corners with four equivalent O(20)Li2Fe2Co square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Fe(9), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(6), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li2Fe3 square pyramid, corners with four equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(10)Li2Fe3 square pyramid, corners with four equivalent O(7)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the seventh O site, O(7) is bonded to two equivalent Li(2), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-11°. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(3), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(5), and two equivalent Fe(4) atoms. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Fe(4), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(6)Li3Fe3 octahedra, corners with four equivalent O(11)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the eleventh O site, O(11) is bonded to two equivalent Li(3), one Fe(6), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(15)Li3Fe3 octahedra, corners with four equivalent O(10)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(5), and two equivalent Fe(6) atoms. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(7), and two equivalent Fe(6) atoms. In the fourteenth O site, O(14) is bonded to two equivalent Li(4), one Fe(8), and two equivalent Fe(7) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the fifteenth O site, O(15) is bonded to one Li(5), two equivalent Li(4), one Fe(6), and two equivalent Fe(7) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(11)Li2Fe3 square pyramid, corners with four equivalent O(14)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), two equivalent Li(5), two equivalent Fe(8), and one Co(1) atom to form OLi3Fe2Co octahedra that share  a cornercorner with one O(20)Li2Fe2Co square pyramid, corners with four equivalent O(17)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the seventeenth O site, O(17) is bonded to two equivalent Li(5), one Fe(7), and two equivalent Fe(8) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the eighteenth O site, O(18) is bonded in a see-saw-like geometry to one Li(6), one Fe(8), and two equivalent Co(1) atoms. In the nineteenth O site, O(19) is bonded in a see-saw-like geometry to one Li(5), one Fe(9), and two equivalent Co(1) atoms. In the twentieth O site, O(20) is bonded to two equivalent Li(6), two equivalent Fe(9), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(16)Li3Fe2Co octahedra, corners with four equivalent O(1)Li2Fe3 square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Li6Fe9CoO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.966
_cell_length_b   6.042
_cell_length_c   21.132
_cell_angle_alpha   82.765
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.647
_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  0.000  0.607  0.807  1.0
  Li  Li1  1  0.500  0.381  0.693  1.0
  Li  Li2  1  0.500  0.004  0.500  1.0
  Li  Li3  1  0.500  0.610  0.306  1.0
  Li  Li4  1  0.000  0.389  0.193  1.0
  Li  Li5  1  0.000  1.000  0.001  1.0
  Fe  Fe6  1  0.500  0.301  0.900  1.0
  Fe  Fe7  1  0.000  0.082  0.805  1.0
  Fe  Fe8  1  0.500  0.914  0.698  1.0
  Fe  Fe9  1  0.000  0.702  0.600  1.0
  Fe  Fe10  1  0.500  0.499  0.500  1.0
  Fe  Fe11  1  0.000  0.302  0.400  1.0
  Fe  Fe12  1  0.500  0.085  0.302  1.0
  Fe  Fe13  1  0.000  0.912  0.195  1.0
  Fe  Fe14  1  0.000  0.503  1.000  1.0
  Co  Co15  1  0.500  0.700  0.099  1.0
  O  O16  1  0.500  0.273  0.991  1.0
  O  O17  1  0.000  0.509  0.903  1.0
  O  O18  1  0.000  0.093  0.900  1.0
  O  O19  1  0.500  0.860  0.795  1.0
  O  O20  1  0.500  0.325  0.810  1.0
  O  O21  1  0.000  0.673  0.694  1.0
  O  O22  1  0.000  0.136  0.708  1.0
  O  O23  1  0.500  0.920  0.601  1.0
  O  O24  1  0.500  0.484  0.597  1.0
  O  O25  1  0.000  0.731  0.508  1.0
  O  O26  1  0.000  0.273  0.494  1.0
  O  O27  1  0.500  0.519  0.403  1.0
  O  O28  1  0.500  0.085  0.399  1.0
  O  O29  1  0.000  0.862  0.293  1.0
  O  O30  1  0.000  0.328  0.305  1.0
  O  O31  1  0.500  0.676  0.189  1.0
  O  O32  1  0.500  0.136  0.204  1.0
  O  O33  1  0.000  0.902  0.100  1.0
  O  O34  1  0.000  0.497  0.097  1.0
  O  O35  1  0.500  0.727  0.009  1.0
[/CIF]
.
The material described by Li6Fe9CoO20 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(2)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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the second Li site, Li(2) is bonded to one O(5), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the third Li site, Li(3) is bonded to one O(13), one O(8), two equivalent O(10), and two equivalent O(11) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra, corners with four equivalent Fe(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), two equivalent O(14), and two equivalent O(15) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the fifth Li site, Li(5) is bonded to one O(15), one O(19), two equivalent O(16), and two equivalent O(17) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra, corners with four equivalent Fe(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. In the sixth Li site, Li(6) is bonded to one O(18), one O(3), two equivalent O(1), and two equivalent O(20) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra, corners with four equivalent Fe(9)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Fe site, Fe(2) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with four 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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the third Fe site, Fe(3) is bonded to one O(4), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(9), two equivalent O(10), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(15), two equivalent O(12), and two equivalent O(13) atoms to form FeO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(15) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(18), two equivalent O(16), and two equivalent O(17) atoms to form FeO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the ninth Fe site, Fe(9) is bonded to one O(19), one O(2), two equivalent O(1), and two equivalent O(20) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. Co(1) is bonded to one O(16), one O(20), two equivalent O(18), and two equivalent O(19) atoms to form CoO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(8)O6 octahedra, edges with two equivalent Fe(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(6), one Fe(1), and two equivalent Fe(9) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(5)Li3Fe3 octahedra, corners with four equivalent O(20)Li2Fe2Co square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Fe(9), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(6), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li2Fe3 square pyramid, corners with four equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(10)Li2Fe3 square pyramid, corners with four equivalent O(7)Li2Fe3 square pyramids, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. In the seventh O site, O(7) is bonded to two equivalent Li(2), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(7)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-11°. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(3), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(5), and two equivalent Fe(4) atoms. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Fe(4), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(6)Li3Fe3 octahedra, corners with four equivalent O(11)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the eleventh O site, O(11) is bonded to two equivalent Li(3), one Fe(6), and two equivalent Fe(5) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(15)Li3Fe3 octahedra, corners with four equivalent O(10)Li2Fe3 square pyramids, edges with two equivalent O(10)Li2Fe3 square pyramids, and edges with two equivalent O(11)Li2Fe3 square pyramids. The corner-sharing octahedra are not tilted. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(5), and two equivalent Fe(6) atoms. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(7), and two equivalent Fe(6) atoms. In the fourteenth O site, O(14) is bonded to two equivalent Li(4), one Fe(8), and two equivalent Fe(7) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the fifteenth O site, O(15) is bonded to one Li(5), two equivalent Li(4), one Fe(6), and two equivalent Fe(7) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(11)Li2Fe3 square pyramid, corners with four equivalent O(14)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), two equivalent Li(5), two equivalent Fe(8), and one Co(1) atom to form OLi3Fe2Co octahedra that share  a cornercorner with one O(20)Li2Fe2Co square pyramid, corners with four equivalent O(17)Li2Fe3 square pyramids, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. In the seventeenth O site, O(17) is bonded to two equivalent Li(5), one Fe(7), and two equivalent Fe(8) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(16)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3Fe3 octahedra, edges with two equivalent O(14)Li2Fe3 square pyramids, and edges with two equivalent O(17)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the eighteenth O site, O(18) is bonded in a see-saw-like geometry to one Li(6), one Fe(8), and two equivalent Co(1) atoms. In the nineteenth O site, O(19) is bonded in a see-saw-like geometry to one Li(5), one Fe(9), and two equivalent Co(1) atoms. In the twentieth O site, O(20) is bonded to two equivalent Li(6), two equivalent Fe(9), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(16)Li3Fe2Co octahedra, corners with four equivalent O(1)Li2Fe3 square pyramids, edges with two equivalent O(20)Li2Fe2Co square pyramids, and edges with two equivalent O(1)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Li6Fe9CoO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.966
_cell_length_b   6.042
_cell_length_c   21.132
_cell_angle_alpha   82.765
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.647
_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  0.000  0.607  0.807  1.0
  Li  Li1  1  0.500  0.381  0.693  1.0
  Li  Li2  1  0.500  0.004  0.500  1.0
  Li  Li3  1  0.500  0.610  0.306  1.0
  Li  Li4  1  0.000  0.389  0.193  1.0
  Li  Li5  1  0.000  1.000  0.001  1.0
  Fe  Fe6  1  0.500  0.301  0.900  1.0
  Fe  Fe7  1  0.000  0.082  0.805  1.0
  Fe  Fe8  1  0.500  0.914  0.698  1.0
  Fe  Fe9  1  0.000  0.702  0.600  1.0
  Fe  Fe10  1  0.500  0.499  0.500  1.0
  Fe  Fe11  1  0.000  0.302  0.400  1.0
  Fe  Fe12  1  0.500  0.085  0.302  1.0
  Fe  Fe13  1  0.000  0.912  0.195  1.0
  Fe  Fe14  1  0.000  0.503  1.000  1.0
  Co  Co15  1  0.500  0.700  0.099  1.0
  O  O16  1  0.500  0.273  0.991  1.0
  O  O17  1  0.000  0.509  0.903  1.0
  O  O18  1  0.000  0.093  0.900  1.0
  O  O19  1  0.500  0.860  0.795  1.0
  O  O20  1  0.500  0.325  0.810  1.0
  O  O21  1  0.000  0.673  0.694  1.0
  O  O22  1  0.000  0.136  0.708  1.0
  O  O23  1  0.500  0.920  0.601  1.0
  O  O24  1  0.500  0.484  0.597  1.0
  O  O25  1  0.000  0.731  0.508  1.0
  O  O26  1  0.000  0.273  0.494  1.0
  O  O27  1  0.500  0.519  0.403  1.0
  O  O28  1  0.500  0.085  0.399  1.0
  O  O29  1  0.000  0.862  0.293  1.0
  O  O30  1  0.000  0.328  0.305  1.0
  O  O31  1  0.500  0.676  0.189  1.0
  O  O32  1  0.500  0.136  0.204  1.0
  O  O33  1  0.000  0.902  0.100  1.0
  O  O34  1  0.000  0.497  0.097  1.0
  O  O35  1  0.500  0.727  0.009  1.0
[/CIF]
.