The material structure described by Li3Cu2O4 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted edge-sharing LiO4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cu(1), and one Cu(2) atom to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Li3(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.278
_cell_length_c   4.703
_cell_angle_alpha   82.936
_cell_angle_beta   82.936
_cell_angle_gamma   127.363
_symmetry_Int_Tables_number   1
_cell_volume   100.047
_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  0.463  0.537  0.500  1.0
  Li  Li1  1  0.966  0.034  0.000  1.0
  Li  Li2  1  0.041  0.959  0.500  1.0
  Cu  Cu3  1  0.745  0.255  0.500  1.0
  Cu  Cu4  1  0.251  0.749  0.000  1.0
  O  O5  1  0.645  0.880  0.735  1.0
  O  O6  1  0.351  0.125  0.731  1.0
  O  O7  1  0.875  0.649  0.269  1.0
  O  O8  1  0.120  0.355  0.265  1.0
[/CIF]
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The material structure described by Li3Cu2O4 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted edge-sharing LiO4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cu(1), and one Cu(2) atom to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Li3(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.278
_cell_length_c   4.703
_cell_angle_alpha   82.936
_cell_angle_beta   82.936
_cell_angle_gamma   127.363
_symmetry_Int_Tables_number   1
_cell_volume   100.047
_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  0.463  0.537  0.500  1.0
  Li  Li1  1  0.966  0.034  0.000  1.0
  Li  Li2  1  0.041  0.959  0.500  1.0
  Cu  Cu3  1  0.745  0.255  0.500  1.0
  Cu  Cu4  1  0.251  0.749  0.000  1.0
  O  O5  1  0.645  0.880  0.735  1.0
  O  O6  1  0.351  0.125  0.731  1.0
  O  O7  1  0.875  0.649  0.269  1.0
  O  O8  1  0.120  0.355  0.265  1.0
[/CIF]
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