The material structure described by LiCu3O3 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and two equivalent Cu(3) atoms to form OLi2Cu3 trigonal bipyramids that share corners with two equivalent O(2)LiCu4 square pyramids, corners with five equivalent O(1)Li2Cu3 trigonal bipyramids, and edges with four equivalent O(1)Li2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1) and four equivalent Cu(2) atoms to form OLiCu4 square pyramids that share corners with four equivalent O(2)LiCu4 square pyramids, corners with four equivalent O(1)Li2Cu3 trigonal bipyramids, and edges with four equivalent O(2)LiCu4 square pyramids. is represented by the CIF file [CIF]
data_Li(CuO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.965
_cell_length_b   3.965
_cell_length_c   9.156
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.932
_cell_formula_units_Z   2
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  0.745  1.0
  Li  Li1  1  0.500  0.000  0.255  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.789  1.0
  Cu  Cu5  1  0.000  0.500  0.211  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.203  1.0
  O  O9  1  0.000  0.000  0.797  1.0
  O  O10  1  0.000  0.500  0.512  1.0
  O  O11  1  0.500  0.000  0.488  1.0
  O  O12  1  0.500  0.500  0.203  1.0
  O  O13  1  0.500  0.500  0.797  1.0
[/CIF]
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The material structure described by LiCu3O3 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and two equivalent Cu(3) atoms to form OLi2Cu3 trigonal bipyramids that share corners with two equivalent O(2)LiCu4 square pyramids, corners with five equivalent O(1)Li2Cu3 trigonal bipyramids, and edges with four equivalent O(1)Li2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1) and four equivalent Cu(2) atoms to form OLiCu4 square pyramids that share corners with four equivalent O(2)LiCu4 square pyramids, corners with four equivalent O(1)Li2Cu3 trigonal bipyramids, and edges with four equivalent O(2)LiCu4 square pyramids. is represented by the CIF file [CIF]
data_Li(CuO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.965
_cell_length_b   3.965
_cell_length_c   9.156
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.932
_cell_formula_units_Z   2
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  0.745  1.0
  Li  Li1  1  0.500  0.000  0.255  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.789  1.0
  Cu  Cu5  1  0.000  0.500  0.211  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.203  1.0
  O  O9  1  0.000  0.000  0.797  1.0
  O  O10  1  0.000  0.500  0.512  1.0
  O  O11  1  0.500  0.000  0.488  1.0
  O  O12  1  0.500  0.500  0.203  1.0
  O  O13  1  0.500  0.500  0.797  1.0
[/CIF]
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