The crystal structure described by Li2CoNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 1-8°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. 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 Ni(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3Co2Ni octahedra, corners with three equivalent O(1)Li3CoNi2 octahedra, edges with five equivalent O(1)Li3CoNi2 octahedra, and edges with seven equivalent O(2)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(2)Li3Co2Ni octahedra, corners with three equivalent O(1)Li3CoNi2 octahedra, edges with five equivalent O(2)Li3Co2Ni octahedra, and edges with seven equivalent O(1)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Li2CoNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   5.157
_cell_length_c   5.010
_cell_angle_alpha   78.874
_cell_angle_beta   78.874
_cell_angle_gamma   33.528
_symmetry_Int_Tables_number   1
_cell_volume   72.069
_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  0.753  0.753  0.750  1.0
  Li  Li1  1  0.247  0.247  0.250  1.0
  Co  Co2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.614  0.614  0.153  1.0
  O  O5  1  0.115  0.115  0.617  1.0
  O  O6  1  0.885  0.885  0.383  1.0
  O  O7  1  0.386  0.386  0.847  1.0
[/CIF]
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The crystal structure described by Li2CoNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 1-8°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. 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 Ni(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3Co2Ni octahedra, corners with three equivalent O(1)Li3CoNi2 octahedra, edges with five equivalent O(1)Li3CoNi2 octahedra, and edges with seven equivalent O(2)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(2)Li3Co2Ni octahedra, corners with three equivalent O(1)Li3CoNi2 octahedra, edges with five equivalent O(2)Li3Co2Ni octahedra, and edges with seven equivalent O(1)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Li2CoNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   5.157
_cell_length_c   5.010
_cell_angle_alpha   78.874
_cell_angle_beta   78.874
_cell_angle_gamma   33.528
_symmetry_Int_Tables_number   1
_cell_volume   72.069
_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  0.753  0.753  0.750  1.0
  Li  Li1  1  0.247  0.247  0.250  1.0
  Co  Co2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.614  0.614  0.153  1.0
  O  O5  1  0.115  0.115  0.617  1.0
  O  O6  1  0.885  0.885  0.383  1.0
  O  O7  1  0.386  0.386  0.847  1.0
[/CIF]
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