The crystal structure described by Li2CoNiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)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 2-3°. There are two inequivalent Co sites. In the first Co site, 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(2)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 are 3°. 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(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 are 2°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Co(1), one Co(2), 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, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li3CoNi2 octahedra, edges with three equivalent O(3)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Co(2), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li3CoNi2 octahedra, edges with three equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CoNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.983
_cell_length_b   5.021
_cell_length_c   5.036
_cell_angle_alpha   108.278
_cell_angle_beta   90.049
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   71.634
_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
  Co  Co0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  1.000  0.000  1.000  1.0
  O  O4  1  0.001  0.261  0.759  1.0
  O  O5  1  0.999  0.739  0.241  1.0
  O  O6  1  0.500  0.729  0.784  1.0
  O  O7  1  0.500  0.271  0.216  1.0
[/CIF]
.
The crystal structure described by Li2CoNiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)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 2-3°. There are two inequivalent Co sites. In the first Co site, 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(2)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 are 3°. 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(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 are 2°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Co(1), one Co(2), 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, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(2)Li3CoNi2 octahedra, edges with three equivalent O(3)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Co(2), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with three equivalent O(2)Li3CoNi2 octahedra, corners with three equivalent O(3)Li3CoNi2 octahedra,  an edgeedge with one O(3)Li3CoNi2 octahedra, edges with three equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CoNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.983
_cell_length_b   5.021
_cell_length_c   5.036
_cell_angle_alpha   108.278
_cell_angle_beta   90.049
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   71.634
_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
  Co  Co0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  1.000  0.000  1.000  1.0
  O  O4  1  0.001  0.261  0.759  1.0
  O  O5  1  0.999  0.739  0.241  1.0
  O  O6  1  0.500  0.729  0.784  1.0
  O  O7  1  0.500  0.271  0.216  1.0
[/CIF]
.