The structure described by Li2Co2NiO6 crystallizes in the triclinic P-1 space group. There are three 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 two equivalent Co(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 8-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Co(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 8-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Ni(1), and one Ni(2) atom to form OLi3CoNi2 octahedra that share corners with four equivalent O(1)Li3CoNi2 octahedra,  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(3)Li2Co3 square pyramid, edges with two equivalent O(6)Li2Co2Ni square pyramids, edges with two equivalent O(3)Li2Co3 square pyramids, edges with two equivalent O(5)Li2Co3 square pyramids, and edges with four equivalent O(2)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(3)Li2Co3 square pyramid, corners with two equivalent O(5)Li2Co3 square pyramids, corners with four equivalent O(2)Li2CoNi2 square pyramids, edges with four equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(6)Li2Co2Ni square pyramid,  an edgeedge with one O(3)Li2Co3 square pyramid, and  an edgeedge with one O(5)Li2Co3 square pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share  a cornercorner with one O(1)Li3CoNi2 octahedra,  a cornercorner with one O(3)Li2Co3 square pyramid,  a cornercorner with one O(5)Li2Co3 square pyramid,  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with three equivalent O(6)Li2Co2Ni square pyramids, edges with two equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(6)Li2Co2Ni square pyramid,  an edgeedge with one O(3)Li2Co3 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, and edges with two equivalent O(5)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(3), one Co(1), one Co(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(3)Li2Co3 square pyramid,  a cornercorner with one O(5)Li2Co3 square pyramid, corners with two equivalent O(2)Li2CoNi2 square pyramids, edges with two equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(5)Li2Co3 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, edges with two equivalent O(6)Li2Co2Ni square pyramids, and edges with two equivalent O(3)Li2Co3 square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Co(1), one Co(2), and one Ni(2) atom to form OLi2Co2Ni square pyramids that share  a cornercorner with one O(1)Li3CoNi2 octahedra,  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(5)Li2Co3 square pyramid,  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with three equivalent O(3)Li2Co3 square pyramids, edges with two equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(6)Li2Co2Ni square pyramid,  an edgeedge with one O(3)Li2Co3 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, and edges with two equivalent O(5)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF file [CIF]
data_Li2Co2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.838
_cell_length_b   5.879
_cell_length_c   6.512
_cell_angle_alpha   104.815
_cell_angle_beta   103.417
_cell_angle_gamma   91.176
_symmetry_Int_Tables_number   1
_cell_volume   209.441
_cell_formula_units_Z   2
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
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.678  0.653  0.159  1.0
  Li  Li3  1  0.322  0.347  0.841  1.0
  Co  Co4  1  0.169  0.175  0.164  1.0
  Co  Co5  1  0.665  0.169  0.162  1.0
  Co  Co6  1  0.831  0.825  0.836  1.0
  Co  Co7  1  0.335  0.831  0.838  1.0
  Ni  Ni8  1  0.000  0.500  0.500  1.0
  Ni  Ni9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.256  0.251  0.477  1.0
  O  O11  1  0.248  0.737  0.529  1.0
  O  O12  1  0.752  0.263  0.471  1.0
  O  O13  1  0.744  0.749  0.523  1.0
  O  O14  1  0.896  0.941  0.147  1.0
  O  O15  1  0.914  0.398  0.192  1.0
  O  O16  1  0.427  0.942  0.150  1.0
  O  O17  1  0.439  0.387  0.167  1.0
  O  O18  1  0.104  0.059  0.853  1.0
  O  O19  1  0.573  0.058  0.850  1.0
  O  O20  1  0.086  0.602  0.808  1.0
  O  O21  1  0.561  0.613  0.833  1.0
[/CIF]
.
The structure described by Li2Co2NiO6 crystallizes in the triclinic P-1 space group. There are three 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 two equivalent Co(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 8-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Co(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 8-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Ni(1), and one Ni(2) atom to form OLi3CoNi2 octahedra that share corners with four equivalent O(1)Li3CoNi2 octahedra,  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(3)Li2Co3 square pyramid, edges with two equivalent O(6)Li2Co2Ni square pyramids, edges with two equivalent O(3)Li2Co3 square pyramids, edges with two equivalent O(5)Li2Co3 square pyramids, and edges with four equivalent O(2)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(3)Li2Co3 square pyramid, corners with two equivalent O(5)Li2Co3 square pyramids, corners with four equivalent O(2)Li2CoNi2 square pyramids, edges with four equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(6)Li2Co2Ni square pyramid,  an edgeedge with one O(3)Li2Co3 square pyramid, and  an edgeedge with one O(5)Li2Co3 square pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share  a cornercorner with one O(1)Li3CoNi2 octahedra,  a cornercorner with one O(3)Li2Co3 square pyramid,  a cornercorner with one O(5)Li2Co3 square pyramid,  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with three equivalent O(6)Li2Co2Ni square pyramids, edges with two equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(6)Li2Co2Ni square pyramid,  an edgeedge with one O(3)Li2Co3 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, and edges with two equivalent O(5)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(3), one Co(1), one Co(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(3)Li2Co3 square pyramid,  a cornercorner with one O(5)Li2Co3 square pyramid, corners with two equivalent O(2)Li2CoNi2 square pyramids, edges with two equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(5)Li2Co3 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, edges with two equivalent O(6)Li2Co2Ni square pyramids, and edges with two equivalent O(3)Li2Co3 square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Co(1), one Co(2), and one Ni(2) atom to form OLi2Co2Ni square pyramids that share  a cornercorner with one O(1)Li3CoNi2 octahedra,  a cornercorner with one O(6)Li2Co2Ni square pyramid,  a cornercorner with one O(5)Li2Co3 square pyramid,  a cornercorner with one O(2)Li2CoNi2 square pyramid, corners with three equivalent O(3)Li2Co3 square pyramids, edges with two equivalent O(1)Li3CoNi2 octahedra,  an edgeedge with one O(6)Li2Co2Ni square pyramid,  an edgeedge with one O(3)Li2Co3 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, and edges with two equivalent O(5)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF file [CIF]
data_Li2Co2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.838
_cell_length_b   5.879
_cell_length_c   6.512
_cell_angle_alpha   104.815
_cell_angle_beta   103.417
_cell_angle_gamma   91.176
_symmetry_Int_Tables_number   1
_cell_volume   209.441
_cell_formula_units_Z   2
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
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.678  0.653  0.159  1.0
  Li  Li3  1  0.322  0.347  0.841  1.0
  Co  Co4  1  0.169  0.175  0.164  1.0
  Co  Co5  1  0.665  0.169  0.162  1.0
  Co  Co6  1  0.831  0.825  0.836  1.0
  Co  Co7  1  0.335  0.831  0.838  1.0
  Ni  Ni8  1  0.000  0.500  0.500  1.0
  Ni  Ni9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.256  0.251  0.477  1.0
  O  O11  1  0.248  0.737  0.529  1.0
  O  O12  1  0.752  0.263  0.471  1.0
  O  O13  1  0.744  0.749  0.523  1.0
  O  O14  1  0.896  0.941  0.147  1.0
  O  O15  1  0.914  0.398  0.192  1.0
  O  O16  1  0.427  0.942  0.150  1.0
  O  O17  1  0.439  0.387  0.167  1.0
  O  O18  1  0.104  0.059  0.853  1.0
  O  O19  1  0.573  0.058  0.850  1.0
  O  O20  1  0.086  0.602  0.808  1.0
  O  O21  1  0.561  0.613  0.833  1.0
[/CIF]
.