The crystal structure described by Li3Co(NiO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Ni(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three 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 OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Ni3 octahedra, and edges with nine equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, and edges with six equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.909
_cell_length_b   2.909
_cell_length_c   14.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   105.408
_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  0.667  0.333  0.170  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.333  0.667  0.830  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.333  0.667  0.333  1.0
  Ni  Ni5  1  0.667  0.333  0.667  1.0
  O  O6  1  0.333  0.667  0.074  1.0
  O  O7  1  0.667  0.333  0.407  1.0
  O  O8  1  0.000  0.000  0.744  1.0
  O  O9  1  0.000  0.000  0.256  1.0
  O  O10  1  0.333  0.667  0.593  1.0
  O  O11  1  0.667  0.333  0.926  1.0
[/CIF]
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The crystal structure described by Li3Co(NiO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Ni(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three 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 OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3Ni3 octahedra, edges with three equivalent O(3)Li3Ni3 octahedra, and edges with nine equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, and edges with six equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.909
_cell_length_b   2.909
_cell_length_c   14.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   105.408
_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  0.667  0.333  0.170  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.333  0.667  0.830  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.333  0.667  0.333  1.0
  Ni  Ni5  1  0.667  0.333  0.667  1.0
  O  O6  1  0.333  0.667  0.074  1.0
  O  O7  1  0.667  0.333  0.407  1.0
  O  O8  1  0.000  0.000  0.744  1.0
  O  O9  1  0.000  0.000  0.256  1.0
  O  O10  1  0.333  0.667  0.593  1.0
  O  O11  1  0.667  0.333  0.926  1.0
[/CIF]
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