The material described by LiCu2O2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form LiO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(1)O5 square pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted CuO5 square pyramids that share corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(1)O5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(2), and three equivalent Cu(1) atoms to form distorted OLi2Cu4 octahedra that share corners with five equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with four equivalent O(2)Li3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 2-19°. In the second O site, O(2) is bonded to three equivalent Li(1), one Cu(2), and two equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share corners with five equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with four equivalent O(2)Li3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 2-19°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CuO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.848
_cell_length_b   5.665
_cell_length_c   12.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.416
_cell_formula_units_Z   4
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  0.750  0.371  0.928  1.0
  Li  Li1  1  0.250  0.629  0.072  1.0
  Li  Li2  1  0.750  0.871  0.572  1.0
  Li  Li3  1  0.250  0.129  0.428  1.0
  Cu  Cu4  1  0.250  0.121  0.097  1.0
  Cu  Cu5  1  0.250  0.621  0.403  1.0
  Cu  Cu6  1  0.750  0.379  0.597  1.0
  Cu  Cu7  1  0.250  0.121  0.743  1.0
  Cu  Cu8  1  0.750  0.879  0.257  1.0
  Cu  Cu9  1  0.250  0.621  0.757  1.0
  Cu  Cu10  1  0.750  0.379  0.243  1.0
  Cu  Cu11  1  0.750  0.879  0.903  1.0
  O  O12  1  0.750  0.883  0.107  1.0
  O  O13  1  0.250  0.617  0.607  1.0
  O  O14  1  0.750  0.383  0.393  1.0
  O  O15  1  0.250  0.136  0.592  1.0
  O  O16  1  0.750  0.864  0.408  1.0
  O  O17  1  0.250  0.636  0.908  1.0
  O  O18  1  0.250  0.117  0.893  1.0
  O  O19  1  0.750  0.364  0.092  1.0
[/CIF]
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The material described by LiCu2O2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form LiO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(1)O5 square pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted CuO5 square pyramids that share corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Cu(1)O5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(2), and three equivalent Cu(1) atoms to form distorted OLi2Cu4 octahedra that share corners with five equivalent O(2)Li3Cu3 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with four equivalent O(2)Li3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 2-19°. In the second O site, O(2) is bonded to three equivalent Li(1), one Cu(2), and two equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share corners with five equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with four equivalent O(2)Li3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 2-19°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CuO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.848
_cell_length_b   5.665
_cell_length_c   12.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.416
_cell_formula_units_Z   4
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  0.750  0.371  0.928  1.0
  Li  Li1  1  0.250  0.629  0.072  1.0
  Li  Li2  1  0.750  0.871  0.572  1.0
  Li  Li3  1  0.250  0.129  0.428  1.0
  Cu  Cu4  1  0.250  0.121  0.097  1.0
  Cu  Cu5  1  0.250  0.621  0.403  1.0
  Cu  Cu6  1  0.750  0.379  0.597  1.0
  Cu  Cu7  1  0.250  0.121  0.743  1.0
  Cu  Cu8  1  0.750  0.879  0.257  1.0
  Cu  Cu9  1  0.250  0.621  0.757  1.0
  Cu  Cu10  1  0.750  0.379  0.243  1.0
  Cu  Cu11  1  0.750  0.879  0.903  1.0
  O  O12  1  0.750  0.883  0.107  1.0
  O  O13  1  0.250  0.617  0.607  1.0
  O  O14  1  0.750  0.383  0.393  1.0
  O  O15  1  0.250  0.136  0.592  1.0
  O  O16  1  0.750  0.864  0.408  1.0
  O  O17  1  0.250  0.636  0.908  1.0
  O  O18  1  0.250  0.117  0.893  1.0
  O  O19  1  0.750  0.364  0.092  1.0
[/CIF]
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