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 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 4-coordinate geometry to one 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(1), one O(3), and two equivalent O(2) atoms. Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) 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 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Co(1) atoms. In the second O site, O(2) 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 third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), 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   5.903
_cell_length_b   6.542
_cell_length_c   9.558
_cell_angle_alpha   86.579
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   368.414
_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  0.638  0.924  0.652  1.0
  Na  Na1  1  0.862  0.924  0.152  1.0
  Na  Na2  1  0.282  0.645  0.812  1.0
  Na  Na3  1  0.799  0.630  0.917  1.0
  Na  Na4  1  0.218  0.645  0.312  1.0
  Na  Na5  1  0.701  0.630  0.417  1.0
  Na  Na6  1  0.299  0.370  0.583  1.0
  Na  Na7  1  0.782  0.355  0.688  1.0
  Na  Na8  1  0.201  0.370  0.083  1.0
  Na  Na9  1  0.718  0.355  0.188  1.0
  Na  Na10  1  0.138  0.076  0.848  1.0
  Na  Na11  1  0.362  0.076  0.348  1.0
  Co  Co12  1  0.099  0.824  0.567  1.0
  Co  Co13  1  0.401  0.824  0.067  1.0
  Co  Co14  1  0.599  0.176  0.933  1.0
  Co  Co15  1  0.901  0.176  0.433  1.0
  O  O16  1  0.533  0.896  0.885  1.0
  O  O17  1  0.967  0.896  0.385  1.0
  O  O18  1  0.380  0.740  0.529  1.0
  O  O19  1  0.120  0.740  0.029  1.0
  O  O20  1  0.934  0.663  0.685  1.0
  O  O21  1  0.566  0.663  0.185  1.0
  O  O22  1  0.434  0.337  0.815  1.0
  O  O23  1  0.066  0.337  0.315  1.0
  O  O24  1  0.880  0.260  0.971  1.0
  O  O25  1  0.620  0.260  0.471  1.0
  O  O26  1  0.033  0.104  0.615  1.0
  O  O27  1  0.467  0.104  0.115  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 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 4-coordinate geometry to one 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(1), one O(3), and two equivalent O(2) atoms. Co(1) is bonded to one O(2), one O(3), and two equivalent O(1) 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 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Co(1) atoms. In the second O site, O(2) 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 third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), 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   5.903
_cell_length_b   6.542
_cell_length_c   9.558
_cell_angle_alpha   86.579
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   368.414
_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  0.638  0.924  0.652  1.0
  Na  Na1  1  0.862  0.924  0.152  1.0
  Na  Na2  1  0.282  0.645  0.812  1.0
  Na  Na3  1  0.799  0.630  0.917  1.0
  Na  Na4  1  0.218  0.645  0.312  1.0
  Na  Na5  1  0.701  0.630  0.417  1.0
  Na  Na6  1  0.299  0.370  0.583  1.0
  Na  Na7  1  0.782  0.355  0.688  1.0
  Na  Na8  1  0.201  0.370  0.083  1.0
  Na  Na9  1  0.718  0.355  0.188  1.0
  Na  Na10  1  0.138  0.076  0.848  1.0
  Na  Na11  1  0.362  0.076  0.348  1.0
  Co  Co12  1  0.099  0.824  0.567  1.0
  Co  Co13  1  0.401  0.824  0.067  1.0
  Co  Co14  1  0.599  0.176  0.933  1.0
  Co  Co15  1  0.901  0.176  0.433  1.0
  O  O16  1  0.533  0.896  0.885  1.0
  O  O17  1  0.967  0.896  0.385  1.0
  O  O18  1  0.380  0.740  0.529  1.0
  O  O19  1  0.120  0.740  0.029  1.0
  O  O20  1  0.934  0.663  0.685  1.0
  O  O21  1  0.566  0.663  0.185  1.0
  O  O22  1  0.434  0.337  0.815  1.0
  O  O23  1  0.066  0.337  0.315  1.0
  O  O24  1  0.880  0.260  0.971  1.0
  O  O25  1  0.620  0.260  0.471  1.0
  O  O26  1  0.033  0.104  0.615  1.0
  O  O27  1  0.467  0.104  0.115  1.0
[/CIF]
.