The material described by LiCu3O3 crystallizes in the tetragonal P4mm space group. Li(1) is bonded to one O(3) and four equivalent O(1) atoms to form LiO5 square pyramids that share  a cornercorner with one Cu(2)O5 square pyramid, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(3)O5 square pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent Cu(2)O5 square pyramids, corners with four equivalent Cu(3)O5 square pyramids, and edges with four equivalent Cu(2)O5 square pyramids. In the third Cu site, Cu(3) is bonded to one O(1) and four equivalent O(3) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(2)O5 square pyramids, corners with four equivalent Cu(3)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(3)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1), one Cu(1), and one Cu(3) atom to form distorted OLi4Cu2 octahedra that share corners with four equivalent O(1)Li4Cu2 octahedra,  a cornercorner with one O(2)Cu5 square pyramid, edges with four equivalent O(1)Li4Cu2 octahedra, and edges with four equivalent O(3)LiCu5 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O site, O(2) is bonded to one Cu(1) and four equivalent Cu(2) atoms to form OCu5 square pyramids that share  a cornercorner with one O(1)Li4Cu2 octahedra, corners with four equivalent O(3)LiCu5 octahedra, corners with four equivalent O(2)Cu5 square pyramids, and edges with four equivalent O(2)Cu5 square pyramids. The corner-sharing octahedral tilt angles range from 0-83°. In the third O site, O(3) is bonded to one Li(1), one Cu(2), and four equivalent Cu(3) atoms to form OLiCu5 octahedra that share corners with four equivalent O(3)LiCu5 octahedra, corners with four equivalent O(2)Cu5 square pyramids, edges with four equivalent O(1)Li4Cu2 octahedra, and edges with four equivalent O(3)LiCu5 octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_Li(CuO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.855
_cell_length_b   2.855
_cell_length_c   8.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.733
_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  0.500  0.500  0.758  1.0
  Cu  Cu1  1  0.000  0.000  0.989  1.0
  Cu  Cu2  1  0.500  0.500  0.233  1.0
  Cu  Cu3  1  0.000  0.000  0.530  1.0
  O  O4  1  0.000  0.000  0.784  1.0
  O  O5  1  0.000  0.000  0.203  1.0
  O  O6  1  0.500  0.500  0.503  1.0
[/CIF]
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The material described by LiCu3O3 crystallizes in the tetragonal P4mm space group. Li(1) is bonded to one O(3) and four equivalent O(1) atoms to form LiO5 square pyramids that share  a cornercorner with one Cu(2)O5 square pyramid, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(3)O5 square pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent Cu(2)O5 square pyramids, corners with four equivalent Cu(3)O5 square pyramids, and edges with four equivalent Cu(2)O5 square pyramids. In the third Cu site, Cu(3) is bonded to one O(1) and four equivalent O(3) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(2)O5 square pyramids, corners with four equivalent Cu(3)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(3)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1), one Cu(1), and one Cu(3) atom to form distorted OLi4Cu2 octahedra that share corners with four equivalent O(1)Li4Cu2 octahedra,  a cornercorner with one O(2)Cu5 square pyramid, edges with four equivalent O(1)Li4Cu2 octahedra, and edges with four equivalent O(3)LiCu5 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O site, O(2) is bonded to one Cu(1) and four equivalent Cu(2) atoms to form OCu5 square pyramids that share  a cornercorner with one O(1)Li4Cu2 octahedra, corners with four equivalent O(3)LiCu5 octahedra, corners with four equivalent O(2)Cu5 square pyramids, and edges with four equivalent O(2)Cu5 square pyramids. The corner-sharing octahedral tilt angles range from 0-83°. In the third O site, O(3) is bonded to one Li(1), one Cu(2), and four equivalent Cu(3) atoms to form OLiCu5 octahedra that share corners with four equivalent O(3)LiCu5 octahedra, corners with four equivalent O(2)Cu5 square pyramids, edges with four equivalent O(1)Li4Cu2 octahedra, and edges with four equivalent O(3)LiCu5 octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_Li(CuO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.855
_cell_length_b   2.855
_cell_length_c   8.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.733
_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  0.500  0.500  0.758  1.0
  Cu  Cu1  1  0.000  0.000  0.989  1.0
  Cu  Cu2  1  0.500  0.500  0.233  1.0
  Cu  Cu3  1  0.000  0.000  0.530  1.0
  O  O4  1  0.000  0.000  0.784  1.0
  O  O5  1  0.000  0.000  0.203  1.0
  O  O6  1  0.500  0.500  0.503  1.0
[/CIF]
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