The material structure described by Li3CoNi3O8 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 Ni(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi2CoNi2 square pyramids that share corners with nine equivalent O(1)Li2CoNi2 square pyramids, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(1)Li2CoNi2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra and edges with twelve equivalent O(1)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3CoNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   5.762
_cell_length_c   5.762
_cell_angle_alpha   60.000
_cell_angle_beta   60.418
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   137.870
_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  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.217  0.228  0.012  1.0
  O  O8  1  0.217  0.228  0.543  1.0
  O  O9  1  0.217  0.760  0.012  1.0
  O  O10  1  0.218  0.739  0.521  1.0
  O  O11  1  0.782  0.261  0.479  1.0
  O  O12  1  0.783  0.240  0.988  1.0
  O  O13  1  0.783  0.772  0.457  1.0
  O  O14  1  0.783  0.772  0.988  1.0
[/CIF]
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The material structure described by Li3CoNi3O8 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 Ni(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi2CoNi2 square pyramids that share corners with nine equivalent O(1)Li2CoNi2 square pyramids, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(1)Li2CoNi2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra and edges with twelve equivalent O(1)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3CoNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   5.762
_cell_length_c   5.762
_cell_angle_alpha   60.000
_cell_angle_beta   60.418
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   137.870
_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  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.217  0.228  0.012  1.0
  O  O8  1  0.217  0.228  0.543  1.0
  O  O9  1  0.217  0.760  0.012  1.0
  O  O10  1  0.218  0.739  0.521  1.0
  O  O11  1  0.782  0.261  0.479  1.0
  O  O12  1  0.783  0.240  0.988  1.0
  O  O13  1  0.783  0.772  0.457  1.0
  O  O14  1  0.783  0.772  0.988  1.0
[/CIF]
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