The compound described by LiCo2CuO6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) 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 Cu(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(1) and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OLi2CoCu2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LiCo2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.497
_cell_length_c   5.875
_cell_angle_alpha   76.153
_cell_angle_beta   76.153
_cell_angle_gamma   25.289
_symmetry_Int_Tables_number   1
_cell_volume   102.707
_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  0.000  1.0
  Co  Co1  1  0.673  0.673  0.172  1.0
  Co  Co2  1  0.327  0.327  0.828  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.165  0.165  0.380  1.0
  O  O5  1  0.479  0.479  0.745  1.0
  O  O6  1  0.825  0.825  0.046  1.0
  O  O7  1  0.521  0.521  0.255  1.0
  O  O8  1  0.835  0.835  0.620  1.0
  O  O9  1  0.175  0.175  0.954  1.0
[/CIF]
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The compound described by LiCo2CuO6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) 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 Cu(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(1) and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OLi2CoCu2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LiCo2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.497
_cell_length_c   5.875
_cell_angle_alpha   76.153
_cell_angle_beta   76.153
_cell_angle_gamma   25.289
_symmetry_Int_Tables_number   1
_cell_volume   102.707
_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  0.000  1.0
  Co  Co1  1  0.673  0.673  0.172  1.0
  Co  Co2  1  0.327  0.327  0.828  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.165  0.165  0.380  1.0
  O  O5  1  0.479  0.479  0.745  1.0
  O  O6  1  0.825  0.825  0.046  1.0
  O  O7  1  0.521  0.521  0.255  1.0
  O  O8  1  0.835  0.835  0.620  1.0
  O  O9  1  0.175  0.175  0.954  1.0
[/CIF]
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