The material structure described by Na2CoO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form face-sharing NaO6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form face-sharing NaO6 octahedra. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Co(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and one Co(1) atom. is represented by the CIF card [CIF]
data_Na2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.798
_cell_length_b   5.798
_cell_length_c   6.223
_cell_angle_alpha   73.587
_cell_angle_beta   73.539
_cell_angle_gamma   61.473
_symmetry_Int_Tables_number   1
_cell_volume   173.563
_cell_formula_units_Z   2
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
  Co  Co0  1  0.663  0.663  0.761  1.0
  Co  Co1  1  0.337  0.337  0.239  1.0
  Na  Na2  1  0.000  1.000  0.500  1.0
  Na  Na3  1  0.000  0.000  1.000  1.0
  Na  Na4  1  0.648  0.648  0.274  1.0
  Na  Na5  1  0.352  0.352  0.726  1.0
  O  O6  1  0.795  0.794  0.876  1.0
  O  O7  1  0.205  0.206  0.124  1.0
  O  O8  1  0.807  0.360  0.688  1.0
  O  O9  1  0.360  0.808  0.687  1.0
  O  O10  1  0.640  0.192  0.313  1.0
  O  O11  1  0.193  0.640  0.312  1.0
[/CIF]
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The material structure described by Na2CoO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form face-sharing NaO6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form face-sharing NaO6 octahedra. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Co(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and one Co(1) atom. is represented by the CIF card [CIF]
data_Na2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.798
_cell_length_b   5.798
_cell_length_c   6.223
_cell_angle_alpha   73.587
_cell_angle_beta   73.539
_cell_angle_gamma   61.473
_symmetry_Int_Tables_number   1
_cell_volume   173.563
_cell_formula_units_Z   2
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
  Co  Co0  1  0.663  0.663  0.761  1.0
  Co  Co1  1  0.337  0.337  0.239  1.0
  Na  Na2  1  0.000  1.000  0.500  1.0
  Na  Na3  1  0.000  0.000  1.000  1.0
  Na  Na4  1  0.648  0.648  0.274  1.0
  Na  Na5  1  0.352  0.352  0.726  1.0
  O  O6  1  0.795  0.794  0.876  1.0
  O  O7  1  0.205  0.206  0.124  1.0
  O  O8  1  0.807  0.360  0.688  1.0
  O  O9  1  0.360  0.808  0.687  1.0
  O  O10  1  0.640  0.192  0.313  1.0
  O  O11  1  0.193  0.640  0.312  1.0
[/CIF]
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