The structure described by Na4CuO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Na site, Na(3) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted corner-sharing NaO4 trigonal pyramids. Cu(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), two equivalent Na(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Na(2), one Na(3), one Na(4), two equivalent Na(1), and one Cu(1) atom to form a mixture of corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 44-62°. is represented by the CIF card [CIF]
data_Na4CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.312
_cell_length_c   8.122
_cell_angle_alpha   68.525
_cell_angle_beta   68.525
_cell_angle_gamma   53.962
_symmetry_Int_Tables_number   1
_cell_volume   238.595
_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  0.805  0.234  0.101  1.0
  Na  Na1  1  0.263  0.608  0.290  1.0
  Na  Na2  1  0.369  0.059  0.195  1.0
  Na  Na3  1  0.770  0.462  0.380  1.0
  Na  Na4  1  0.234  0.805  0.601  1.0
  Na  Na5  1  0.608  0.263  0.790  1.0
  Na  Na6  1  0.059  0.369  0.695  1.0
  Na  Na7  1  0.462  0.770  0.880  1.0
  Cu  Cu8  1  0.992  0.700  0.002  1.0
  Cu  Cu9  1  0.700  0.992  0.502  1.0
  O  O10  1  0.348  0.446  0.045  1.0
  O  O11  1  0.690  0.676  0.085  1.0
  O  O12  1  0.005  0.024  0.360  1.0
  O  O13  1  0.446  0.348  0.545  1.0
  O  O14  1  0.676  0.690  0.585  1.0
  O  O15  1  0.024  0.005  0.860  1.0
[/CIF]
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The structure described by Na4CuO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Na site, Na(3) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted corner-sharing NaO4 trigonal pyramids. Cu(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), two equivalent Na(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Na(2), one Na(3), one Na(4), two equivalent Na(1), and one Cu(1) atom to form a mixture of corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 44-62°. is represented by the CIF card [CIF]
data_Na4CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.312
_cell_length_c   8.122
_cell_angle_alpha   68.525
_cell_angle_beta   68.525
_cell_angle_gamma   53.962
_symmetry_Int_Tables_number   1
_cell_volume   238.595
_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  0.805  0.234  0.101  1.0
  Na  Na1  1  0.263  0.608  0.290  1.0
  Na  Na2  1  0.369  0.059  0.195  1.0
  Na  Na3  1  0.770  0.462  0.380  1.0
  Na  Na4  1  0.234  0.805  0.601  1.0
  Na  Na5  1  0.608  0.263  0.790  1.0
  Na  Na6  1  0.059  0.369  0.695  1.0
  Na  Na7  1  0.462  0.770  0.880  1.0
  Cu  Cu8  1  0.992  0.700  0.002  1.0
  Cu  Cu9  1  0.700  0.992  0.502  1.0
  O  O10  1  0.348  0.446  0.045  1.0
  O  O11  1  0.690  0.676  0.085  1.0
  O  O12  1  0.005  0.024  0.360  1.0
  O  O13  1  0.446  0.348  0.545  1.0
  O  O14  1  0.676  0.690  0.585  1.0
  O  O15  1  0.024  0.005  0.860  1.0
[/CIF]
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