The material described by Li3Co(CuO2)4 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share edges with two equivalent Cu(2)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CuO6 octahedra that share edges with two equivalent Co(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Cu(3) atoms to form distorted OLi2CoCu2 trigonal bipyramids that share corners with five equivalent O(1)Li2CoCu2 trigonal bipyramids and edges with four equivalent O(3)Li2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(2), and two equivalent Cu(3) atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with five equivalent O(3)Li2Cu3 trigonal bipyramids and edges with four equivalent O(1)Li2CoCu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.034
_cell_length_b   6.034
_cell_length_c   5.546
_cell_angle_alpha   64.420
_cell_angle_beta   64.420
_cell_angle_gamma   55.933
_symmetry_Int_Tables_number   1
_cell_volume   145.909
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.295  0.295  0.238  1.0
  O  O9  1  0.243  0.703  0.772  1.0
  O  O10  1  0.703  0.243  0.772  1.0
  O  O11  1  0.794  0.794  0.241  1.0
  O  O12  1  0.206  0.206  0.759  1.0
  O  O13  1  0.297  0.757  0.228  1.0
  O  O14  1  0.757  0.297  0.228  1.0
  O  O15  1  0.705  0.705  0.762  1.0
[/CIF]
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The material described by Li3Co(CuO2)4 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share edges with two equivalent Cu(2)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CuO6 octahedra that share edges with two equivalent Co(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Cu(3) atoms to form distorted OLi2CoCu2 trigonal bipyramids that share corners with five equivalent O(1)Li2CoCu2 trigonal bipyramids and edges with four equivalent O(3)Li2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(2), and two equivalent Cu(3) atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with five equivalent O(3)Li2Cu3 trigonal bipyramids and edges with four equivalent O(1)Li2CoCu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.034
_cell_length_b   6.034
_cell_length_c   5.546
_cell_angle_alpha   64.420
_cell_angle_beta   64.420
_cell_angle_gamma   55.933
_symmetry_Int_Tables_number   1
_cell_volume   145.909
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.295  0.295  0.238  1.0
  O  O9  1  0.243  0.703  0.772  1.0
  O  O10  1  0.703  0.243  0.772  1.0
  O  O11  1  0.794  0.794  0.241  1.0
  O  O12  1  0.206  0.206  0.759  1.0
  O  O13  1  0.297  0.757  0.228  1.0
  O  O14  1  0.757  0.297  0.228  1.0
  O  O15  1  0.705  0.705  0.762  1.0
[/CIF]
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