The crystal structure described by Li3Co3NiO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with nine equivalent O(1)Li2Co2Ni square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2Co2Ni square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2Co2Ni square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.768
_cell_length_c   5.768
_cell_angle_alpha   60.000
_cell_angle_beta   60.741
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.351
_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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.217  0.232  0.015  1.0
  O  O8  1  0.217  0.232  0.537  1.0
  O  O9  1  0.217  0.754  0.015  1.0
  O  O10  1  0.231  0.744  0.513  1.0
  O  O11  1  0.769  0.256  0.487  1.0
  O  O12  1  0.783  0.246  0.985  1.0
  O  O13  1  0.783  0.768  0.463  1.0
  O  O14  1  0.783  0.768  0.985  1.0
[/CIF]
.
The crystal structure described by Li3Co3NiO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with nine equivalent O(1)Li2Co2Ni square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2Co2Ni square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2Co2Ni square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.768
_cell_length_c   5.768
_cell_angle_alpha   60.000
_cell_angle_beta   60.741
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.351
_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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.217  0.232  0.015  1.0
  O  O8  1  0.217  0.232  0.537  1.0
  O  O9  1  0.217  0.754  0.015  1.0
  O  O10  1  0.231  0.744  0.513  1.0
  O  O11  1  0.769  0.256  0.487  1.0
  O  O12  1  0.783  0.246  0.985  1.0
  O  O13  1  0.783  0.768  0.463  1.0
  O  O14  1  0.783  0.768  0.985  1.0
[/CIF]
.