The material structure described by NaCu2O3 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share edges with three equivalent Na(1)O6 octahedra and edges with three equivalent Cu(3)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar 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 four equivalent O(1) atoms. In the third Cu site, Cu(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share edges with six equivalent Na(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing ONa2Cu3 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Cu(3), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_NaCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.231
_cell_length_c   5.881
_cell_angle_alpha   72.892
_cell_angle_beta   72.892
_cell_angle_gamma   108.054
_symmetry_Int_Tables_number   1
_cell_volume   132.459
_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
  Na  Na0  1  0.165  0.835  0.500  1.0
  Na  Na1  1  0.835  0.165  0.500  1.0
  Cu  Cu2  1  0.668  0.332  0.000  1.0
  Cu  Cu3  1  0.332  0.668  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.338  0.019  0.768  1.0
  O  O7  1  0.662  0.981  0.232  1.0
  O  O8  1  0.019  0.338  0.768  1.0
  O  O9  1  0.366  0.366  0.256  1.0
  O  O10  1  0.981  0.662  0.232  1.0
  O  O11  1  0.634  0.634  0.744  1.0
[/CIF]
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The material structure described by NaCu2O3 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share edges with three equivalent Na(1)O6 octahedra and edges with three equivalent Cu(3)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar 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 four equivalent O(1) atoms. In the third Cu site, Cu(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share edges with six equivalent Na(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing ONa2Cu3 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Cu(3), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_NaCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.231
_cell_length_c   5.881
_cell_angle_alpha   72.892
_cell_angle_beta   72.892
_cell_angle_gamma   108.054
_symmetry_Int_Tables_number   1
_cell_volume   132.459
_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
  Na  Na0  1  0.165  0.835  0.500  1.0
  Na  Na1  1  0.835  0.165  0.500  1.0
  Cu  Cu2  1  0.668  0.332  0.000  1.0
  Cu  Cu3  1  0.332  0.668  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.338  0.019  0.768  1.0
  O  O7  1  0.662  0.981  0.232  1.0
  O  O8  1  0.019  0.338  0.768  1.0
  O  O9  1  0.366  0.366  0.256  1.0
  O  O10  1  0.981  0.662  0.232  1.0
  O  O11  1  0.634  0.634  0.744  1.0
[/CIF]
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