The compound described by LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. 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 edges with two equivalent Li(1)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. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.678
_cell_length_c   5.913
_cell_angle_alpha   61.755
_cell_angle_beta   61.755
_cell_angle_gamma   60.639
_symmetry_Int_Tables_number   1
_cell_volume   138.942
_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  0.000  0.500  1.0
  Co  Co1  1  0.000  0.500  0.000  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.214  0.743  0.799  1.0
  O  O6  1  0.228  0.228  0.809  1.0
  O  O7  1  0.743  0.214  0.799  1.0
  O  O8  1  0.741  0.741  0.798  1.0
  O  O9  1  0.259  0.259  0.202  1.0
  O  O10  1  0.257  0.786  0.201  1.0
  O  O11  1  0.772  0.772  0.191  1.0
  O  O12  1  0.786  0.257  0.201  1.0
[/CIF]
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The compound described by LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. 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 edges with two equivalent Li(1)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. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.678
_cell_length_c   5.913
_cell_angle_alpha   61.755
_cell_angle_beta   61.755
_cell_angle_gamma   60.639
_symmetry_Int_Tables_number   1
_cell_volume   138.942
_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  0.000  0.500  1.0
  Co  Co1  1  0.000  0.500  0.000  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.214  0.743  0.799  1.0
  O  O6  1  0.228  0.228  0.809  1.0
  O  O7  1  0.743  0.214  0.799  1.0
  O  O8  1  0.741  0.741  0.798  1.0
  O  O9  1  0.259  0.259  0.202  1.0
  O  O10  1  0.257  0.786  0.201  1.0
  O  O11  1  0.772  0.772  0.191  1.0
  O  O12  1  0.786  0.257  0.201  1.0
[/CIF]
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