The crystal structure described by Li2Co3NiO8 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) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Ni(1) atom to form a mixture of edge and corner-sharing OLi2Co2Ni square pyramids. is represented by the CIF card [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.640
_cell_length_b   5.732
_cell_length_c   5.853
_cell_angle_alpha   60.677
_cell_angle_beta   90.621
_cell_angle_gamma   120.540
_symmetry_Int_Tables_number   1
_cell_volume   134.773
_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  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.000  1.0
  Co  Co4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.274  0.038  0.198  1.0
  O  O7  1  0.273  0.535  0.203  1.0
  O  O8  1  0.750  0.029  0.211  1.0
  O  O9  1  0.750  0.510  0.211  1.0
  O  O10  1  0.250  0.490  0.789  1.0
  O  O11  1  0.250  0.971  0.789  1.0
  O  O12  1  0.727  0.465  0.797  1.0
  O  O13  1  0.726  0.962  0.802  1.0
[/CIF]
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The crystal structure described by Li2Co3NiO8 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) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Ni(1) atom to form a mixture of edge and corner-sharing OLi2Co2Ni square pyramids. is represented by the CIF card [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.640
_cell_length_b   5.732
_cell_length_c   5.853
_cell_angle_alpha   60.677
_cell_angle_beta   90.621
_cell_angle_gamma   120.540
_symmetry_Int_Tables_number   1
_cell_volume   134.773
_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  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.000  1.0
  Co  Co4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.274  0.038  0.198  1.0
  O  O7  1  0.273  0.535  0.203  1.0
  O  O8  1  0.750  0.029  0.211  1.0
  O  O9  1  0.750  0.510  0.211  1.0
  O  O10  1  0.250  0.490  0.789  1.0
  O  O11  1  0.250  0.971  0.789  1.0
  O  O12  1  0.727  0.465  0.797  1.0
  O  O13  1  0.726  0.962  0.802  1.0
[/CIF]
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