The crystal structure described by Na6CuO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra,  an edgeedge with one Cu(1)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with two equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra, edges with two equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. Cu(1) is bonded to four equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with eight equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. O(1) is bonded to two equivalent Na(2), four equivalent Na(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ONa6Cu pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na6CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.532
_cell_length_b   7.532
_cell_length_c   5.346
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.308
_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  0.289  0.289  0.500  1.0
  Na  Na1  1  0.711  0.289  0.500  1.0
  Na  Na2  1  0.000  0.500  0.400  1.0
  Na  Na3  1  0.000  0.500  0.900  1.0
  Na  Na4  1  0.289  0.711  0.500  1.0
  Na  Na5  1  0.711  0.711  0.500  1.0
  Na  Na6  1  0.789  0.789  0.000  1.0
  Na  Na7  1  0.211  0.789  0.000  1.0
  Na  Na8  1  0.500  0.000  0.100  1.0
  Na  Na9  1  0.500  0.000  0.600  1.0
  Na  Na10  1  0.789  0.211  0.000  1.0
  Na  Na11  1  0.211  0.211  0.000  1.0
  Cu  Cu12  1  0.500  0.500  0.000  1.0
  Cu  Cu13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.000  0.249  0.665  1.0
  O  O15  1  0.749  0.500  0.165  1.0
  O  O16  1  0.251  0.500  0.165  1.0
  O  O17  1  0.000  0.751  0.665  1.0
  O  O18  1  0.500  0.749  0.835  1.0
  O  O19  1  0.751  0.000  0.335  1.0
  O  O20  1  0.249  0.000  0.335  1.0
  O  O21  1  0.500  0.251  0.835  1.0
[/CIF]
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The crystal structure described by Na6CuO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra,  an edgeedge with one Cu(1)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with two equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra, edges with two equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. Cu(1) is bonded to four equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with eight equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. O(1) is bonded to two equivalent Na(2), four equivalent Na(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ONa6Cu pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na6CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.532
_cell_length_b   7.532
_cell_length_c   5.346
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.308
_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  0.289  0.289  0.500  1.0
  Na  Na1  1  0.711  0.289  0.500  1.0
  Na  Na2  1  0.000  0.500  0.400  1.0
  Na  Na3  1  0.000  0.500  0.900  1.0
  Na  Na4  1  0.289  0.711  0.500  1.0
  Na  Na5  1  0.711  0.711  0.500  1.0
  Na  Na6  1  0.789  0.789  0.000  1.0
  Na  Na7  1  0.211  0.789  0.000  1.0
  Na  Na8  1  0.500  0.000  0.100  1.0
  Na  Na9  1  0.500  0.000  0.600  1.0
  Na  Na10  1  0.789  0.211  0.000  1.0
  Na  Na11  1  0.211  0.211  0.000  1.0
  Cu  Cu12  1  0.500  0.500  0.000  1.0
  Cu  Cu13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.000  0.249  0.665  1.0
  O  O15  1  0.749  0.500  0.165  1.0
  O  O16  1  0.251  0.500  0.165  1.0
  O  O17  1  0.000  0.751  0.665  1.0
  O  O18  1  0.500  0.749  0.835  1.0
  O  O19  1  0.751  0.000  0.335  1.0
  O  O20  1  0.249  0.000  0.335  1.0
  O  O21  1  0.500  0.251  0.835  1.0
[/CIF]
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