The material 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 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. Co(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted edge-sharing CoO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Co(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), two equivalent Na(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   6.030
_cell_length_c   12.601
_cell_angle_alpha   61.332
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   392.215
_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  0.982  0.016  0.120  1.0
  Na  Na1  1  0.482  0.107  0.098  1.0
  Na  Na2  1  0.936  0.544  0.687  1.0
  Na  Na3  1  0.436  0.456  0.813  1.0
  Na  Na4  1  0.982  0.893  0.402  1.0
  Na  Na5  1  0.482  0.984  0.380  1.0
  Na  Na6  1  0.518  0.016  0.620  1.0
  Na  Na7  1  0.018  0.107  0.598  1.0
  Na  Na8  1  0.564  0.544  0.187  1.0
  Na  Na9  1  0.064  0.456  0.313  1.0
  Na  Na10  1  0.518  0.893  0.902  1.0
  Na  Na11  1  0.018  0.984  0.880  1.0
  Co  Co12  1  0.352  0.508  0.586  1.0
  Co  Co13  1  0.852  0.492  0.914  1.0
  Co  Co14  1  0.148  0.508  0.086  1.0
  Co  Co15  1  0.648  0.492  0.414  1.0
  O  O16  1  0.738  0.779  0.281  1.0
  O  O17  1  0.682  0.510  0.563  1.0
  O  O18  1  0.741  0.194  0.933  1.0
  O  O19  1  0.241  0.806  0.567  1.0
  O  O20  1  0.182  0.490  0.937  1.0
  O  O21  1  0.238  0.221  0.219  1.0
  O  O22  1  0.762  0.779  0.781  1.0
  O  O23  1  0.818  0.510  0.063  1.0
  O  O24  1  0.759  0.194  0.433  1.0
  O  O25  1  0.259  0.806  0.067  1.0
  O  O26  1  0.318  0.490  0.437  1.0
  O  O27  1  0.262  0.221  0.719  1.0
[/CIF]
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The material 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 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. Co(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted edge-sharing CoO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Co(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), two equivalent Na(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   6.030
_cell_length_c   12.601
_cell_angle_alpha   61.332
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   392.215
_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  0.982  0.016  0.120  1.0
  Na  Na1  1  0.482  0.107  0.098  1.0
  Na  Na2  1  0.936  0.544  0.687  1.0
  Na  Na3  1  0.436  0.456  0.813  1.0
  Na  Na4  1  0.982  0.893  0.402  1.0
  Na  Na5  1  0.482  0.984  0.380  1.0
  Na  Na6  1  0.518  0.016  0.620  1.0
  Na  Na7  1  0.018  0.107  0.598  1.0
  Na  Na8  1  0.564  0.544  0.187  1.0
  Na  Na9  1  0.064  0.456  0.313  1.0
  Na  Na10  1  0.518  0.893  0.902  1.0
  Na  Na11  1  0.018  0.984  0.880  1.0
  Co  Co12  1  0.352  0.508  0.586  1.0
  Co  Co13  1  0.852  0.492  0.914  1.0
  Co  Co14  1  0.148  0.508  0.086  1.0
  Co  Co15  1  0.648  0.492  0.414  1.0
  O  O16  1  0.738  0.779  0.281  1.0
  O  O17  1  0.682  0.510  0.563  1.0
  O  O18  1  0.741  0.194  0.933  1.0
  O  O19  1  0.241  0.806  0.567  1.0
  O  O20  1  0.182  0.490  0.937  1.0
  O  O21  1  0.238  0.221  0.219  1.0
  O  O22  1  0.762  0.779  0.781  1.0
  O  O23  1  0.818  0.510  0.063  1.0
  O  O24  1  0.759  0.194  0.433  1.0
  O  O25  1  0.259  0.806  0.067  1.0
  O  O26  1  0.318  0.490  0.437  1.0
  O  O27  1  0.262  0.221  0.719  1.0
[/CIF]
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