The material described by Li2CoNiO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(1)Li3Co2Ni octahedra, and edges with eight equivalent O(2)Li3CoNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with six equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2CoNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.976
_cell_length_b   5.054
_cell_length_c   5.057
_cell_angle_alpha   70.958
_cell_angle_beta   88.949
_cell_angle_gamma   90.567
_symmetry_Int_Tables_number   1
_cell_volume   71.856
_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
  Co  Co2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.000  1.000  1.000  1.0
  O  O4  1  0.957  0.739  0.760  1.0
  O  O5  1  0.043  0.261  0.240  1.0
  O  O6  1  0.512  0.269  0.786  1.0
  O  O7  1  0.488  0.731  0.214  1.0
[/CIF]
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The material described by Li2CoNiO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(1)Li3Co2Ni octahedra, and edges with eight equivalent O(2)Li3CoNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with six equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2CoNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.976
_cell_length_b   5.054
_cell_length_c   5.057
_cell_angle_alpha   70.958
_cell_angle_beta   88.949
_cell_angle_gamma   90.567
_symmetry_Int_Tables_number   1
_cell_volume   71.856
_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
  Co  Co2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.000  1.000  1.000  1.0
  O  O4  1  0.957  0.739  0.760  1.0
  O  O5  1  0.043  0.261  0.240  1.0
  O  O6  1  0.512  0.269  0.786  1.0
  O  O7  1  0.488  0.731  0.214  1.0
[/CIF]
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