The crystal 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 in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(2), and three equivalent O(3) atoms. 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 in a 6-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Co(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Co(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), three equivalent Na(3), and one Co(1) atom. is represented by the CIF card [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.630
_cell_length_b   6.444
_cell_length_c   6.896
_cell_angle_alpha   63.843
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   384.107
_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  0.210  0.036  0.991  1.0
  Na  Na1  1  0.290  0.536  0.991  1.0
  Na  Na2  1  0.058  0.249  0.238  1.0
  Na  Na3  1  0.781  0.209  0.464  1.0
  Na  Na4  1  0.442  0.749  0.238  1.0
  Na  Na5  1  0.281  0.291  0.536  1.0
  Na  Na6  1  0.719  0.709  0.464  1.0
  Na  Na7  1  0.558  0.251  0.762  1.0
  Na  Na8  1  0.219  0.791  0.536  1.0
  Na  Na9  1  0.942  0.751  0.762  1.0
  Na  Na10  1  0.710  0.464  0.009  1.0
  Na  Na11  1  0.790  0.964  0.009  1.0
  Co  Co12  1  0.487  0.182  0.270  1.0
  Co  Co13  1  0.013  0.682  0.270  1.0
  Co  Co14  1  0.987  0.318  0.730  1.0
  Co  Co15  1  0.513  0.818  0.730  1.0
  O  O16  1  0.610  0.046  0.173  1.0
  O  O17  1  0.304  0.139  0.261  1.0
  O  O18  1  0.890  0.546  0.173  1.0
  O  O19  1  0.554  0.400  0.335  1.0
  O  O20  1  0.196  0.639  0.261  1.0
  O  O21  1  0.054  0.100  0.665  1.0
  O  O22  1  0.946  0.900  0.335  1.0
  O  O23  1  0.804  0.361  0.739  1.0
  O  O24  1  0.446  0.600  0.665  1.0
  O  O25  1  0.110  0.454  0.827  1.0
  O  O26  1  0.696  0.861  0.739  1.0
  O  O27  1  0.390  0.954  0.827  1.0
[/CIF]
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The crystal 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 in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(2), and three equivalent O(3) atoms. 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 in a 6-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Co(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Co(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), two equivalent Na(2), three equivalent Na(3), and one Co(1) atom. is represented by the CIF card [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.630
_cell_length_b   6.444
_cell_length_c   6.896
_cell_angle_alpha   63.843
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   384.107
_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  0.210  0.036  0.991  1.0
  Na  Na1  1  0.290  0.536  0.991  1.0
  Na  Na2  1  0.058  0.249  0.238  1.0
  Na  Na3  1  0.781  0.209  0.464  1.0
  Na  Na4  1  0.442  0.749  0.238  1.0
  Na  Na5  1  0.281  0.291  0.536  1.0
  Na  Na6  1  0.719  0.709  0.464  1.0
  Na  Na7  1  0.558  0.251  0.762  1.0
  Na  Na8  1  0.219  0.791  0.536  1.0
  Na  Na9  1  0.942  0.751  0.762  1.0
  Na  Na10  1  0.710  0.464  0.009  1.0
  Na  Na11  1  0.790  0.964  0.009  1.0
  Co  Co12  1  0.487  0.182  0.270  1.0
  Co  Co13  1  0.013  0.682  0.270  1.0
  Co  Co14  1  0.987  0.318  0.730  1.0
  Co  Co15  1  0.513  0.818  0.730  1.0
  O  O16  1  0.610  0.046  0.173  1.0
  O  O17  1  0.304  0.139  0.261  1.0
  O  O18  1  0.890  0.546  0.173  1.0
  O  O19  1  0.554  0.400  0.335  1.0
  O  O20  1  0.196  0.639  0.261  1.0
  O  O21  1  0.054  0.100  0.665  1.0
  O  O22  1  0.946  0.900  0.335  1.0
  O  O23  1  0.804  0.361  0.739  1.0
  O  O24  1  0.446  0.600  0.665  1.0
  O  O25  1  0.110  0.454  0.827  1.0
  O  O26  1  0.696  0.861  0.739  1.0
  O  O27  1  0.390  0.954  0.827  1.0
[/CIF]
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