The material described by NaCu3O4 crystallizes in the triclinic P1 space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four 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. In the third O site, O(3) 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 fourth O site, O(4) 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 card [CIF]
data_NaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   6.076
_cell_length_c   3.512
_cell_angle_alpha   89.930
_cell_angle_beta   89.981
_cell_angle_gamma   63.078
_symmetry_Int_Tables_number   1
_cell_volume   103.818
_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  0.002  0.004  0.495  1.0
  Cu  Cu1  1  0.243  0.513  0.999  1.0
  Cu  Cu2  1  0.759  0.481  0.991  1.0
  Cu  Cu3  1  0.502  0.996  0.009  1.0
  O  O4  1  0.394  0.736  0.992  1.0
  O  O5  1  0.868  0.735  0.988  1.0
  O  O6  1  0.134  0.258  0.003  1.0
  O  O7  1  0.608  0.258  0.992  1.0
[/CIF]
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The material described by NaCu3O4 crystallizes in the triclinic P1 space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four 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. In the third O site, O(3) 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 fourth O site, O(4) 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 card [CIF]
data_NaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   6.076
_cell_length_c   3.512
_cell_angle_alpha   89.930
_cell_angle_beta   89.981
_cell_angle_gamma   63.078
_symmetry_Int_Tables_number   1
_cell_volume   103.818
_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  0.002  0.004  0.495  1.0
  Cu  Cu1  1  0.243  0.513  0.999  1.0
  Cu  Cu2  1  0.759  0.481  0.991  1.0
  Cu  Cu3  1  0.502  0.996  0.009  1.0
  O  O4  1  0.394  0.736  0.992  1.0
  O  O5  1  0.868  0.735  0.988  1.0
  O  O6  1  0.134  0.258  0.003  1.0
  O  O7  1  0.608  0.258  0.992  1.0
[/CIF]
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