The crystal structure described by Li3Co3NiO8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with seven equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-48°. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-54°. Ni(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form edge-sharing OLi3Co3 octahedra. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form distorted OLi2Co2Ni trigonal bipyramids that share corners with seven equivalent O(3)Li2Co2Ni square pyramids, corners with two equivalent O(2)Li2Co2Ni trigonal bipyramids, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Ni square pyramids, and edges with two equivalent O(2)Li2Co2Ni trigonal bipyramids. In the third O site, O(3) 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 two equivalent O(3)Li2Co2Ni square pyramids, corners with seven equivalent O(2)Li2Co2Ni trigonal bipyramids, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Ni square pyramids, and edges with two equivalent O(2)Li2Co2Ni trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Li3Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   9.246
_cell_angle_alpha   89.995
_cell_angle_beta   90.005
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   254.907
_cell_formula_units_Z   2
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  0.169  0.170  0.447  1.0
  Li  Li1  1  0.170  0.660  0.447  1.0
  Li  Li2  1  0.660  0.170  0.447  1.0
  Li  Li3  1  0.340  0.830  0.947  1.0
  Li  Li4  1  0.831  0.339  0.947  1.0
  Li  Li5  1  0.830  0.830  0.947  1.0
  Co  Co6  1  0.167  0.168  0.714  1.0
  Co  Co7  1  0.167  0.665  0.714  1.0
  Co  Co8  1  0.665  0.168  0.714  1.0
  Co  Co9  1  0.335  0.833  0.214  1.0
  Co  Co10  1  0.833  0.335  0.214  1.0
  Co  Co11  1  0.833  0.833  0.214  1.0
  Ni  Ni12  1  0.334  0.333  0.992  1.0
  Ni  Ni13  1  0.666  0.667  0.492  1.0
  O  O14  1  0.000  1.000  0.322  1.0
  O  O15  1  0.154  0.154  0.101  1.0
  O  O16  1  0.032  0.484  0.833  1.0
  O  O17  1  0.154  0.692  0.101  1.0
  O  O18  1  0.000  1.000  0.822  1.0
  O  O19  1  0.333  0.333  0.603  1.0
  O  O20  1  0.484  0.032  0.833  1.0
  O  O21  1  0.484  0.484  0.833  1.0
  O  O22  1  0.307  0.846  0.601  1.0
  O  O23  1  0.693  0.154  0.101  1.0
  O  O24  1  0.516  0.516  0.333  1.0
  O  O25  1  0.667  0.667  0.103  1.0
  O  O26  1  0.516  0.968  0.333  1.0
  O  O27  1  0.846  0.308  0.601  1.0
  O  O28  1  0.968  0.516  0.333  1.0
  O  O29  1  0.846  0.846  0.601  1.0
[/CIF]
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The crystal structure described by Li3Co3NiO8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with seven equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-48°. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-54°. Ni(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form edge-sharing OLi3Co3 octahedra. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form distorted OLi2Co2Ni trigonal bipyramids that share corners with seven equivalent O(3)Li2Co2Ni square pyramids, corners with two equivalent O(2)Li2Co2Ni trigonal bipyramids, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Ni square pyramids, and edges with two equivalent O(2)Li2Co2Ni trigonal bipyramids. In the third O site, O(3) 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 two equivalent O(3)Li2Co2Ni square pyramids, corners with seven equivalent O(2)Li2Co2Ni trigonal bipyramids, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Ni square pyramids, and edges with two equivalent O(2)Li2Co2Ni trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Li3Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   9.246
_cell_angle_alpha   89.995
_cell_angle_beta   90.005
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   254.907
_cell_formula_units_Z   2
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  0.169  0.170  0.447  1.0
  Li  Li1  1  0.170  0.660  0.447  1.0
  Li  Li2  1  0.660  0.170  0.447  1.0
  Li  Li3  1  0.340  0.830  0.947  1.0
  Li  Li4  1  0.831  0.339  0.947  1.0
  Li  Li5  1  0.830  0.830  0.947  1.0
  Co  Co6  1  0.167  0.168  0.714  1.0
  Co  Co7  1  0.167  0.665  0.714  1.0
  Co  Co8  1  0.665  0.168  0.714  1.0
  Co  Co9  1  0.335  0.833  0.214  1.0
  Co  Co10  1  0.833  0.335  0.214  1.0
  Co  Co11  1  0.833  0.833  0.214  1.0
  Ni  Ni12  1  0.334  0.333  0.992  1.0
  Ni  Ni13  1  0.666  0.667  0.492  1.0
  O  O14  1  0.000  1.000  0.322  1.0
  O  O15  1  0.154  0.154  0.101  1.0
  O  O16  1  0.032  0.484  0.833  1.0
  O  O17  1  0.154  0.692  0.101  1.0
  O  O18  1  0.000  1.000  0.822  1.0
  O  O19  1  0.333  0.333  0.603  1.0
  O  O20  1  0.484  0.032  0.833  1.0
  O  O21  1  0.484  0.484  0.833  1.0
  O  O22  1  0.307  0.846  0.601  1.0
  O  O23  1  0.693  0.154  0.101  1.0
  O  O24  1  0.516  0.516  0.333  1.0
  O  O25  1  0.667  0.667  0.103  1.0
  O  O26  1  0.516  0.968  0.333  1.0
  O  O27  1  0.846  0.308  0.601  1.0
  O  O28  1  0.968  0.516  0.333  1.0
  O  O29  1  0.846  0.846  0.601  1.0
[/CIF]
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