The material described by NaCu3O4 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. 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 two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar 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), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_NaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.066
_cell_length_b   6.066
_cell_length_c   3.512
_cell_angle_alpha   89.939
_cell_angle_beta   89.939
_cell_angle_gamma   53.451
_symmetry_Int_Tables_number   1
_cell_volume   103.819
_cell_formula_units_Z   1
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  0.993  0.993  0.505  1.0
  Cu  Cu1  1  0.239  0.239  0.001  1.0
  Cu  Cu2  1  0.755  0.755  0.009  1.0
  Cu  Cu3  1  0.497  0.497  0.991  1.0
  O  O4  1  0.870  0.385  0.008  1.0
  O  O5  1  0.385  0.870  0.008  1.0
  O  O6  1  0.608  0.125  0.997  1.0
  O  O7  1  0.125  0.608  0.997  1.0
[/CIF]
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The material described by NaCu3O4 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. 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 two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar 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), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_NaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.066
_cell_length_b   6.066
_cell_length_c   3.512
_cell_angle_alpha   89.939
_cell_angle_beta   89.939
_cell_angle_gamma   53.451
_symmetry_Int_Tables_number   1
_cell_volume   103.819
_cell_formula_units_Z   1
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  0.993  0.993  0.505  1.0
  Cu  Cu1  1  0.239  0.239  0.001  1.0
  Cu  Cu2  1  0.755  0.755  0.009  1.0
  Cu  Cu3  1  0.497  0.497  0.991  1.0
  O  O4  1  0.870  0.385  0.008  1.0
  O  O5  1  0.385  0.870  0.008  1.0
  O  O6  1  0.608  0.125  0.997  1.0
  O  O7  1  0.125  0.608  0.997  1.0
[/CIF]
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