The material described by Li4Co5CuO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. Cu(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(2), and one Cu(1) atom to form OLi2Co2Cu trigonal bipyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with three equivalent O(1)Li2Co2Cu trigonal bipyramids,  an edgeedge with one O(2)Li2Co3 square pyramid, and edges with four equivalent O(1)Li2Co2Cu trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(1)Li2Co2Cu trigonal bipyramids, edges with four equivalent O(2)Li2Co3 square pyramids, and  an edgeedge with one O(1)Li2Co2Cu trigonal bipyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li4Co5CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.921
_cell_length_b   4.921
_cell_length_c   9.923
_cell_angle_alpha   89.535
_cell_angle_beta   89.535
_cell_angle_gamma   119.834
_symmetry_Int_Tables_number   1
_cell_volume   208.422
_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  0.339  0.831  0.748  1.0
  Li  Li1  1  0.169  0.661  0.252  1.0
  Li  Li2  1  0.831  0.339  0.748  1.0
  Li  Li3  1  0.661  0.169  0.252  1.0
  Co  Co4  1  0.165  0.835  0.500  1.0
  Co  Co5  1  0.664  0.336  0.000  1.0
  Co  Co6  1  0.336  0.664  0.000  1.0
  Co  Co7  1  0.835  0.165  0.500  1.0
  Co  Co8  1  0.500  0.500  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.339  0.991  0.105  1.0
  O  O11  1  0.009  0.661  0.895  1.0
  O  O12  1  0.496  0.832  0.399  1.0
  O  O13  1  0.832  0.496  0.399  1.0
  O  O14  1  0.168  0.504  0.601  1.0
  O  O15  1  0.820  0.820  0.598  1.0
  O  O16  1  0.504  0.168  0.601  1.0
  O  O17  1  0.991  0.339  0.105  1.0
  O  O18  1  0.666  0.666  0.098  1.0
  O  O19  1  0.661  0.009  0.895  1.0
  O  O20  1  0.334  0.334  0.902  1.0
  O  O21  1  0.180  0.180  0.402  1.0
[/CIF]
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The material described by Li4Co5CuO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. Cu(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(2), and one Cu(1) atom to form OLi2Co2Cu trigonal bipyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with three equivalent O(1)Li2Co2Cu trigonal bipyramids,  an edgeedge with one O(2)Li2Co3 square pyramid, and edges with four equivalent O(1)Li2Co2Cu trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(1)Li2Co2Cu trigonal bipyramids, edges with four equivalent O(2)Li2Co3 square pyramids, and  an edgeedge with one O(1)Li2Co2Cu trigonal bipyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li4Co5CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.921
_cell_length_b   4.921
_cell_length_c   9.923
_cell_angle_alpha   89.535
_cell_angle_beta   89.535
_cell_angle_gamma   119.834
_symmetry_Int_Tables_number   1
_cell_volume   208.422
_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  0.339  0.831  0.748  1.0
  Li  Li1  1  0.169  0.661  0.252  1.0
  Li  Li2  1  0.831  0.339  0.748  1.0
  Li  Li3  1  0.661  0.169  0.252  1.0
  Co  Co4  1  0.165  0.835  0.500  1.0
  Co  Co5  1  0.664  0.336  0.000  1.0
  Co  Co6  1  0.336  0.664  0.000  1.0
  Co  Co7  1  0.835  0.165  0.500  1.0
  Co  Co8  1  0.500  0.500  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.339  0.991  0.105  1.0
  O  O11  1  0.009  0.661  0.895  1.0
  O  O12  1  0.496  0.832  0.399  1.0
  O  O13  1  0.832  0.496  0.399  1.0
  O  O14  1  0.168  0.504  0.601  1.0
  O  O15  1  0.820  0.820  0.598  1.0
  O  O16  1  0.504  0.168  0.601  1.0
  O  O17  1  0.991  0.339  0.105  1.0
  O  O18  1  0.666  0.666  0.098  1.0
  O  O19  1  0.661  0.009  0.895  1.0
  O  O20  1  0.334  0.334  0.902  1.0
  O  O21  1  0.180  0.180  0.402  1.0
[/CIF]
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