The material described by NaCu3O4 crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Cu(3), two equivalent Cu(1), and two equivalent Cu(2) atoms to form distorted ONaCu5 octahedra that share corners with two equivalent O(1)NaCu5 octahedra, corners with four equivalent O(2)Na2Cu4 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form ONa2Cu4 octahedra that share corners with two equivalent O(2)Na2Cu4 octahedra, corners with four equivalent O(1)NaCu5 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.042
_cell_length_b   6.042
_cell_length_c   8.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.107
_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  0.249  0.500  0.750  1.0
  Na  Na1  1  0.500  0.249  0.000  1.0
  Na  Na2  1  0.500  0.751  0.500  1.0
  Na  Na3  1  0.751  0.500  0.250  1.0
  Cu  Cu4  1  0.000  0.246  0.000  1.0
  Cu  Cu5  1  0.000  0.751  0.000  1.0
  Cu  Cu6  1  0.000  0.249  0.500  1.0
  Cu  Cu7  1  0.000  0.754  0.500  1.0
  Cu  Cu8  1  0.248  0.500  0.250  1.0
  Cu  Cu9  1  0.246  0.000  0.750  1.0
  Cu  Cu10  1  0.249  0.000  0.250  1.0
  Cu  Cu11  1  0.500  0.248  0.500  1.0
  Cu  Cu12  1  0.500  0.752  0.000  1.0
  Cu  Cu13  1  0.751  0.000  0.750  1.0
  Cu  Cu14  1  0.754  0.000  0.250  1.0
  Cu  Cu15  1  0.752  0.500  0.750  1.0
  O  O16  1  0.974  0.229  0.782  1.0
  O  O17  1  0.974  0.771  0.718  1.0
  O  O18  1  0.229  0.525  0.023  1.0
  O  O19  1  0.229  0.475  0.477  1.0
  O  O20  1  0.229  0.974  0.968  1.0
  O  O21  1  0.229  0.026  0.532  1.0
  O  O22  1  0.525  0.229  0.727  1.0
  O  O23  1  0.525  0.771  0.773  1.0
  O  O24  1  0.475  0.229  0.273  1.0
  O  O25  1  0.475  0.771  0.227  1.0
  O  O26  1  0.771  0.026  0.468  1.0
  O  O27  1  0.771  0.974  0.032  1.0
  O  O28  1  0.771  0.525  0.977  1.0
  O  O29  1  0.771  0.475  0.523  1.0
  O  O30  1  0.026  0.229  0.218  1.0
  O  O31  1  0.026  0.771  0.282  1.0
[/CIF]
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The material described by NaCu3O4 crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Cu(3)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Cu(3), two equivalent Cu(1), and two equivalent Cu(2) atoms to form distorted ONaCu5 octahedra that share corners with two equivalent O(1)NaCu5 octahedra, corners with four equivalent O(2)Na2Cu4 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form ONa2Cu4 octahedra that share corners with two equivalent O(2)Na2Cu4 octahedra, corners with four equivalent O(1)NaCu5 octahedra, edges with six equivalent O(2)Na2Cu4 octahedra, and edges with six equivalent O(1)NaCu5 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.042
_cell_length_b   6.042
_cell_length_c   8.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.107
_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  0.249  0.500  0.750  1.0
  Na  Na1  1  0.500  0.249  0.000  1.0
  Na  Na2  1  0.500  0.751  0.500  1.0
  Na  Na3  1  0.751  0.500  0.250  1.0
  Cu  Cu4  1  0.000  0.246  0.000  1.0
  Cu  Cu5  1  0.000  0.751  0.000  1.0
  Cu  Cu6  1  0.000  0.249  0.500  1.0
  Cu  Cu7  1  0.000  0.754  0.500  1.0
  Cu  Cu8  1  0.248  0.500  0.250  1.0
  Cu  Cu9  1  0.246  0.000  0.750  1.0
  Cu  Cu10  1  0.249  0.000  0.250  1.0
  Cu  Cu11  1  0.500  0.248  0.500  1.0
  Cu  Cu12  1  0.500  0.752  0.000  1.0
  Cu  Cu13  1  0.751  0.000  0.750  1.0
  Cu  Cu14  1  0.754  0.000  0.250  1.0
  Cu  Cu15  1  0.752  0.500  0.750  1.0
  O  O16  1  0.974  0.229  0.782  1.0
  O  O17  1  0.974  0.771  0.718  1.0
  O  O18  1  0.229  0.525  0.023  1.0
  O  O19  1  0.229  0.475  0.477  1.0
  O  O20  1  0.229  0.974  0.968  1.0
  O  O21  1  0.229  0.026  0.532  1.0
  O  O22  1  0.525  0.229  0.727  1.0
  O  O23  1  0.525  0.771  0.773  1.0
  O  O24  1  0.475  0.229  0.273  1.0
  O  O25  1  0.475  0.771  0.227  1.0
  O  O26  1  0.771  0.026  0.468  1.0
  O  O27  1  0.771  0.974  0.032  1.0
  O  O28  1  0.771  0.525  0.977  1.0
  O  O29  1  0.771  0.475  0.523  1.0
  O  O30  1  0.026  0.229  0.218  1.0
  O  O31  1  0.026  0.771  0.282  1.0
[/CIF]
.