The structure described by LiCu3O4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) 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 in a 5-coordinate geometry to two equivalent Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.719
_cell_length_b   5.719
_cell_length_c   6.399
_cell_angle_alpha   61.060
_cell_angle_beta   61.060
_cell_angle_gamma   85.245
_symmetry_Int_Tables_number   1
_cell_volume   157.114
_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  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.250  0.253  0.043  1.0
  O  O9  1  0.661  0.183  0.098  1.0
  O  O10  1  0.253  0.250  0.543  1.0
  O  O11  1  0.817  0.339  0.402  1.0
  O  O12  1  0.183  0.661  0.598  1.0
  O  O13  1  0.747  0.750  0.457  1.0
  O  O14  1  0.339  0.817  0.902  1.0
  O  O15  1  0.750  0.747  0.957  1.0
[/CIF]
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The structure described by LiCu3O4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) 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 in a 5-coordinate geometry to two equivalent Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.719
_cell_length_b   5.719
_cell_length_c   6.399
_cell_angle_alpha   61.060
_cell_angle_beta   61.060
_cell_angle_gamma   85.245
_symmetry_Int_Tables_number   1
_cell_volume   157.114
_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  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.250  0.253  0.043  1.0
  O  O9  1  0.661  0.183  0.098  1.0
  O  O10  1  0.253  0.250  0.543  1.0
  O  O11  1  0.817  0.339  0.402  1.0
  O  O12  1  0.183  0.661  0.598  1.0
  O  O13  1  0.747  0.750  0.457  1.0
  O  O14  1  0.339  0.817  0.902  1.0
  O  O15  1  0.750  0.747  0.957  1.0
[/CIF]
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