The compound described by LiCo2NiO6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. In the second Li site, Li(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(7), two equivalent O(5), and two equivalent O(9) atoms to form CoO6 octahedra that share  a cornercorner with one 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(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Co site, Co(2) is bonded to one O(2), one O(8), two equivalent O(10), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Co site, Co(3) is bonded to one O(3), one O(6), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the fourth Co site, Co(4) is bonded to one O(4), one O(5), two equivalent O(12), and two equivalent O(7) atoms to form CoO6 octahedra that share  a cornercorner with one 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(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Ni site, Ni(2) is bonded to one O(11), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi2CoNi2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Co(2), and two equivalent Ni(1) atoms to form OLi2CoNi2 square pyramids that share corners with two equivalent O(3)Li2CoNi2 square pyramids, corners with two equivalent O(4)Li2CoNi2 square pyramids,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(4)Li2CoNi2 square pyramid, edges with two equivalent O(2)Li2CoNi2 square pyramids, and edges with two equivalent O(6)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(2), one Co(3), and two equivalent Ni(2) atoms to form OLi2CoNi2 square pyramids that share corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with two equivalent O(2)Li2CoNi2 square pyramids, corners with three equivalent O(6)LiCo3 trigonal pyramids,  an edgeedge with one O(1)Li2CoNi2 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, and edges with two equivalent O(3)Li2CoNi2 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Co(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2CoNi2 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(4), and two equivalent Co(1) atoms. In the sixth O site, O(6) is bonded to one Li(2), one Co(3), and two equivalent Co(2) atoms to form OLiCo3 trigonal pyramids that share corners with three equivalent O(3)Li2CoNi2 square pyramids, corners with two equivalent O(6)LiCo3 trigonal pyramids, and edges with two equivalent O(2)Li2CoNi2 square pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(4) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(3) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(1) and one Ni(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(2) and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Co(3) and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(4) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.884
_cell_length_b   5.890
_cell_length_c   6.495
_cell_angle_alpha   74.156
_cell_angle_beta   77.767
_cell_angle_gamma   87.586
_symmetry_Int_Tables_number   1
_cell_volume   103.688
_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  0.341  0.659  0.327  1.0
  Co  Co1  1  0.991  0.010  0.007  1.0
  Li  Li2  1  0.665  0.833  0.668  1.0
  Ni  Ni3  1  0.672  0.334  0.666  1.0
  O  O4  1  0.213  0.577  0.632  1.0
  O  O5  1  0.127  0.090  0.700  1.0
  O  O6  1  0.831  0.876  0.316  1.0
  O  O7  1  0.467  0.781  0.020  1.0
  O  O8  1  0.841  0.446  0.353  1.0
  O  O9  1  0.519  0.229  0.978  1.0
[/CIF]
.
The compound described by LiCo2NiO6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. In the second Li site, Li(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(7), two equivalent O(5), and two equivalent O(9) atoms to form CoO6 octahedra that share  a cornercorner with one 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(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Co site, Co(2) is bonded to one O(2), one O(8), two equivalent O(10), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Co site, Co(3) is bonded to one O(3), one O(6), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the fourth Co site, Co(4) is bonded to one O(4), one O(5), two equivalent O(12), and two equivalent O(7) atoms to form CoO6 octahedra that share  a cornercorner with one 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(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Ni site, Ni(2) is bonded to one O(11), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi2CoNi2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Co(2), and two equivalent Ni(1) atoms to form OLi2CoNi2 square pyramids that share corners with two equivalent O(3)Li2CoNi2 square pyramids, corners with two equivalent O(4)Li2CoNi2 square pyramids,  an edgeedge with one O(3)Li2CoNi2 square pyramid,  an edgeedge with one O(4)Li2CoNi2 square pyramid, edges with two equivalent O(2)Li2CoNi2 square pyramids, and edges with two equivalent O(6)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(2), one Co(3), and two equivalent Ni(2) atoms to form OLi2CoNi2 square pyramids that share corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with two equivalent O(2)Li2CoNi2 square pyramids, corners with three equivalent O(6)LiCo3 trigonal pyramids,  an edgeedge with one O(1)Li2CoNi2 square pyramid,  an edgeedge with one O(2)Li2CoNi2 square pyramid, and edges with two equivalent O(3)Li2CoNi2 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Co(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2CoNi2 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(4), and two equivalent Co(1) atoms. In the sixth O site, O(6) is bonded to one Li(2), one Co(3), and two equivalent Co(2) atoms to form OLiCo3 trigonal pyramids that share corners with three equivalent O(3)Li2CoNi2 square pyramids, corners with two equivalent O(6)LiCo3 trigonal pyramids, and edges with two equivalent O(2)Li2CoNi2 square pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(4) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(3) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(1) and one Ni(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(2) and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Co(3) and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(4) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.884
_cell_length_b   5.890
_cell_length_c   6.495
_cell_angle_alpha   74.156
_cell_angle_beta   77.767
_cell_angle_gamma   87.586
_symmetry_Int_Tables_number   1
_cell_volume   103.688
_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  0.341  0.659  0.327  1.0
  Co  Co1  1  0.991  0.010  0.007  1.0
  Li  Li2  1  0.665  0.833  0.668  1.0
  Ni  Ni3  1  0.672  0.334  0.666  1.0
  O  O4  1  0.213  0.577  0.632  1.0
  O  O5  1  0.127  0.090  0.700  1.0
  O  O6  1  0.831  0.876  0.316  1.0
  O  O7  1  0.467  0.781  0.020  1.0
  O  O8  1  0.841  0.446  0.353  1.0
  O  O9  1  0.519  0.229  0.978  1.0
[/CIF]
.