The structure described by Na3CoO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(3) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. In the third Na site, Na(3) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. Co(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(3), and one Co(1) atom to form a mixture of edge and corner-sharing ONa4Co trigonal bipyramids. In the second O site, O(2) is bonded to one Na(3), three equivalent Na(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing ONa4Co trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.895
_cell_length_b   3.912
_cell_length_c   10.045
_cell_angle_alpha   78.526
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.558
_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  0.431  0.901  0.635  1.0
  Na  Na1  1  0.985  0.722  0.616  1.0
  Na  Na2  1  0.231  0.504  0.981  1.0
  Na  Na3  1  0.069  0.901  0.135  1.0
  Na  Na4  1  0.515  0.722  0.116  1.0
  Na  Na5  1  0.731  0.496  0.519  1.0
  Na  Na6  1  0.269  0.504  0.481  1.0
  Na  Na7  1  0.485  0.278  0.884  1.0
  Na  Na8  1  0.931  0.099  0.865  1.0
  Na  Na9  1  0.769  0.496  0.019  1.0
  Na  Na10  1  0.015  0.278  0.384  1.0
  Na  Na11  1  0.569  0.099  0.365  1.0
  Co  Co12  1  0.691  0.812  0.755  1.0
  Co  Co13  1  0.809  0.812  0.255  1.0
  Co  Co14  1  0.191  0.188  0.745  1.0
  Co  Co15  1  0.309  0.188  0.245  1.0
  O  O16  1  0.638  0.968  0.588  1.0
  O  O17  1  0.593  0.771  0.897  1.0
  O  O18  1  0.862  0.968  0.088  1.0
  O  O19  1  0.841  0.638  0.785  1.0
  O  O20  1  0.907  0.771  0.397  1.0
  O  O21  1  0.659  0.638  0.285  1.0
  O  O22  1  0.341  0.362  0.715  1.0
  O  O23  1  0.093  0.229  0.603  1.0
  O  O24  1  0.159  0.362  0.215  1.0
  O  O25  1  0.138  0.032  0.912  1.0
  O  O26  1  0.407  0.229  0.103  1.0
  O  O27  1  0.362  0.032  0.412  1.0
[/CIF]
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The structure described by Na3CoO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(3) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. In the third Na site, Na(3) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. Co(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(3), and one Co(1) atom to form a mixture of edge and corner-sharing ONa4Co trigonal bipyramids. In the second O site, O(2) is bonded to one Na(3), three equivalent Na(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing ONa4Co trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.895
_cell_length_b   3.912
_cell_length_c   10.045
_cell_angle_alpha   78.526
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.558
_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  0.431  0.901  0.635  1.0
  Na  Na1  1  0.985  0.722  0.616  1.0
  Na  Na2  1  0.231  0.504  0.981  1.0
  Na  Na3  1  0.069  0.901  0.135  1.0
  Na  Na4  1  0.515  0.722  0.116  1.0
  Na  Na5  1  0.731  0.496  0.519  1.0
  Na  Na6  1  0.269  0.504  0.481  1.0
  Na  Na7  1  0.485  0.278  0.884  1.0
  Na  Na8  1  0.931  0.099  0.865  1.0
  Na  Na9  1  0.769  0.496  0.019  1.0
  Na  Na10  1  0.015  0.278  0.384  1.0
  Na  Na11  1  0.569  0.099  0.365  1.0
  Co  Co12  1  0.691  0.812  0.755  1.0
  Co  Co13  1  0.809  0.812  0.255  1.0
  Co  Co14  1  0.191  0.188  0.745  1.0
  Co  Co15  1  0.309  0.188  0.245  1.0
  O  O16  1  0.638  0.968  0.588  1.0
  O  O17  1  0.593  0.771  0.897  1.0
  O  O18  1  0.862  0.968  0.088  1.0
  O  O19  1  0.841  0.638  0.785  1.0
  O  O20  1  0.907  0.771  0.397  1.0
  O  O21  1  0.659  0.638  0.285  1.0
  O  O22  1  0.341  0.362  0.715  1.0
  O  O23  1  0.093  0.229  0.603  1.0
  O  O24  1  0.159  0.362  0.215  1.0
  O  O25  1  0.138  0.032  0.912  1.0
  O  O26  1  0.407  0.229  0.103  1.0
  O  O27  1  0.362  0.032  0.412  1.0
[/CIF]
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