The crystal structure described by Li3Co2CuO6 is alpha Po-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 one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) 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(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. 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(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent Co(1), and one Cu(1) atom to form OLi3Co2Cu octahedra that share  a cornercorner with one O(1)Li3Co2Cu octahedra,  a cornercorner with one O(2)Li3CoCu2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3Co3 octahedra, and edges with four equivalent O(2)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Co(1), and two equivalent Cu(1) atoms to form OLi3CoCu2 octahedra that share  a cornercorner with one O(1)Li3Co2Cu octahedra,  a cornercorner with one O(3)Li3Co3 octahedra, corners with four equivalent O(2)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3Co3 octahedra, and edges with four equivalent O(2)Li3CoCu2 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), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(2)Li3CoCu2 octahedra, corners with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3Co3 octahedra, and edges with four equivalent O(2)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.597
_cell_length_b   6.597
_cell_length_c   5.920
_cell_angle_alpha   76.743
_cell_angle_beta   76.743
_cell_angle_gamma   25.700
_symmetry_Int_Tables_number   1
_cell_volume   108.603
_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  0.162  0.162  0.165  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.838  0.838  0.835  1.0
  Co  Co3  1  0.164  0.164  0.665  1.0
  Co  Co4  1  0.836  0.836  0.335  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.662  0.662  0.904  1.0
  O  O7  1  0.994  0.994  0.238  1.0
  O  O8  1  0.326  0.326  0.570  1.0
  O  O9  1  0.006  0.006  0.762  1.0
  O  O10  1  0.338  0.338  0.096  1.0
  O  O11  1  0.674  0.674  0.430  1.0
[/CIF]
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The crystal structure described by Li3Co2CuO6 is alpha Po-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 one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) 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(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. 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(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent Co(1), and one Cu(1) atom to form OLi3Co2Cu octahedra that share  a cornercorner with one O(1)Li3Co2Cu octahedra,  a cornercorner with one O(2)Li3CoCu2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3Co3 octahedra, and edges with four equivalent O(2)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Co(1), and two equivalent Cu(1) atoms to form OLi3CoCu2 octahedra that share  a cornercorner with one O(1)Li3Co2Cu octahedra,  a cornercorner with one O(3)Li3Co3 octahedra, corners with four equivalent O(2)Li3CoCu2 octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3Co3 octahedra, and edges with four equivalent O(2)Li3CoCu2 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), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(2)Li3CoCu2 octahedra, corners with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(1)Li3Co2Cu octahedra, edges with four equivalent O(3)Li3Co3 octahedra, and edges with four equivalent O(2)Li3CoCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.597
_cell_length_b   6.597
_cell_length_c   5.920
_cell_angle_alpha   76.743
_cell_angle_beta   76.743
_cell_angle_gamma   25.700
_symmetry_Int_Tables_number   1
_cell_volume   108.603
_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  0.162  0.162  0.165  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.838  0.838  0.835  1.0
  Co  Co3  1  0.164  0.164  0.665  1.0
  Co  Co4  1  0.836  0.836  0.335  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.662  0.662  0.904  1.0
  O  O7  1  0.994  0.994  0.238  1.0
  O  O8  1  0.326  0.326  0.570  1.0
  O  O9  1  0.006  0.006  0.762  1.0
  O  O10  1  0.338  0.338  0.096  1.0
  O  O11  1  0.674  0.674  0.430  1.0
[/CIF]
.