The material described by Li3Co3NiO8 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), two equivalent O(2), and two 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 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. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(3) 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(2)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 7-12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Li(2)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. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)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 7-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with seven equivalent O(1)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(1)Li2Co2Ni square pyramids, and edges with two equivalent O(2)Li2Co3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with four equivalent O(1)Li2Co2Ni square pyramids, corners with five equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(3)Li3Co2Ni octahedra, and edges with four equivalent O(1)Li2Co2Ni square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(3)Li3Co2Ni octahedra, edges with four equivalent O(2)Li2Co3 square pyramids, and edges with eight equivalent O(1)Li2Co2Ni square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.771
_cell_length_c   5.898
_cell_angle_alpha   60.897
_cell_angle_beta   90.000
_cell_angle_gamma   120.500
_symmetry_Int_Tables_number   1
_cell_volume   141.796
_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  0.500  0.500  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  0.500  0.000  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.282  0.024  0.212  1.0
  O  O8  1  0.270  0.540  0.220  1.0
  O  O9  1  0.742  0.024  0.212  1.0
  O  O10  1  0.752  0.505  0.227  1.0
  O  O11  1  0.248  0.495  0.773  1.0
  O  O12  1  0.258  0.976  0.788  1.0
  O  O13  1  0.730  0.460  0.780  1.0
  O  O14  1  0.718  0.976  0.788  1.0
[/CIF]
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The material described by Li3Co3NiO8 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), two equivalent O(2), and two 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 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. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(3) 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(2)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 7-12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Li(2)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. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)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 7-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with seven equivalent O(1)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(1)Li2Co2Ni square pyramids, and edges with two equivalent O(2)Li2Co3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with four equivalent O(1)Li2Co2Ni square pyramids, corners with five equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(3)Li3Co2Ni octahedra, and edges with four equivalent O(1)Li2Co2Ni square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(3)Li3Co2Ni octahedra, edges with four equivalent O(2)Li2Co3 square pyramids, and edges with eight equivalent O(1)Li2Co2Ni square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.771
_cell_length_c   5.898
_cell_angle_alpha   60.897
_cell_angle_beta   90.000
_cell_angle_gamma   120.500
_symmetry_Int_Tables_number   1
_cell_volume   141.796
_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  0.500  0.500  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  0.500  0.000  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.282  0.024  0.212  1.0
  O  O8  1  0.270  0.540  0.220  1.0
  O  O9  1  0.742  0.024  0.212  1.0
  O  O10  1  0.752  0.505  0.227  1.0
  O  O11  1  0.248  0.495  0.773  1.0
  O  O12  1  0.258  0.976  0.788  1.0
  O  O13  1  0.730  0.460  0.780  1.0
  O  O14  1  0.718  0.976  0.788  1.0
[/CIF]
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