The material described by Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like 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 to two equivalent Na(1), two equivalent Na(2), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), four equivalent Na(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.068
_cell_length_b   9.068
_cell_length_c   4.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.599
_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
  Na  Na0  1  0.374  0.129  0.500  1.0
  Na  Na1  1  0.629  0.126  0.000  1.0
  Na  Na2  1  0.147  0.147  0.000  1.0
  Na  Na3  1  0.647  0.353  0.500  1.0
  Na  Na4  1  0.129  0.374  0.500  1.0
  Na  Na5  1  0.874  0.371  0.000  1.0
  Na  Na6  1  0.126  0.629  0.000  1.0
  Na  Na7  1  0.871  0.626  0.500  1.0
  Na  Na8  1  0.353  0.647  0.500  1.0
  Na  Na9  1  0.853  0.853  0.000  1.0
  Na  Na10  1  0.371  0.874  0.000  1.0
  Na  Na11  1  0.626  0.871  0.500  1.0
  Cu  Cu12  1  0.889  0.111  0.500  1.0
  Cu  Cu13  1  0.389  0.389  0.000  1.0
  Cu  Cu14  1  0.611  0.611  0.000  1.0
  Cu  Cu15  1  0.111  0.889  0.500  1.0
  O  O16  1  0.096  0.096  0.500  1.0
  O  O17  1  0.689  0.107  0.500  1.0
  O  O18  1  0.393  0.189  0.000  1.0
  O  O19  1  0.893  0.311  0.500  1.0
  O  O20  1  0.189  0.393  0.000  1.0
  O  O21  1  0.596  0.404  0.000  1.0
  O  O22  1  0.404  0.596  0.000  1.0
  O  O23  1  0.811  0.607  0.000  1.0
  O  O24  1  0.107  0.689  0.500  1.0
  O  O25  1  0.607  0.811  0.000  1.0
  O  O26  1  0.311  0.893  0.500  1.0
  O  O27  1  0.904  0.904  0.500  1.0
[/CIF]
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The material described by Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like 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 to two equivalent Na(1), two equivalent Na(2), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), four equivalent Na(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.068
_cell_length_b   9.068
_cell_length_c   4.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.599
_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
  Na  Na0  1  0.374  0.129  0.500  1.0
  Na  Na1  1  0.629  0.126  0.000  1.0
  Na  Na2  1  0.147  0.147  0.000  1.0
  Na  Na3  1  0.647  0.353  0.500  1.0
  Na  Na4  1  0.129  0.374  0.500  1.0
  Na  Na5  1  0.874  0.371  0.000  1.0
  Na  Na6  1  0.126  0.629  0.000  1.0
  Na  Na7  1  0.871  0.626  0.500  1.0
  Na  Na8  1  0.353  0.647  0.500  1.0
  Na  Na9  1  0.853  0.853  0.000  1.0
  Na  Na10  1  0.371  0.874  0.000  1.0
  Na  Na11  1  0.626  0.871  0.500  1.0
  Cu  Cu12  1  0.889  0.111  0.500  1.0
  Cu  Cu13  1  0.389  0.389  0.000  1.0
  Cu  Cu14  1  0.611  0.611  0.000  1.0
  Cu  Cu15  1  0.111  0.889  0.500  1.0
  O  O16  1  0.096  0.096  0.500  1.0
  O  O17  1  0.689  0.107  0.500  1.0
  O  O18  1  0.393  0.189  0.000  1.0
  O  O19  1  0.893  0.311  0.500  1.0
  O  O20  1  0.189  0.393  0.000  1.0
  O  O21  1  0.596  0.404  0.000  1.0
  O  O22  1  0.404  0.596  0.000  1.0
  O  O23  1  0.811  0.607  0.000  1.0
  O  O24  1  0.107  0.689  0.500  1.0
  O  O25  1  0.607  0.811  0.000  1.0
  O  O26  1  0.311  0.893  0.500  1.0
  O  O27  1  0.904  0.904  0.500  1.0
[/CIF]
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