The structure described by Na3CoO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. In the second Na site, Na(2) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. Co(1) is bonded in a distorted trigonal non-coplanar 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 to two equivalent Na(2), three equivalent Na(1), and one Co(1) atom to form a mixture of corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 14°. In the second O site, O(2) is bonded to one Na(1), four equivalent Na(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles range from 8-33°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.697
_cell_length_b   6.345
_cell_length_c   6.345
_cell_angle_alpha   97.104
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.637
_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  0.250  0.180  0.820  1.0
  Co  Co1  1  0.750  0.820  0.180  1.0
  Na  Na2  1  0.250  0.605  0.395  1.0
  Na  Na3  1  0.750  0.395  0.605  1.0
  Na  Na4  1  0.250  0.651  0.891  1.0
  Na  Na5  1  0.750  0.891  0.651  1.0
  Na  Na6  1  0.250  0.109  0.349  1.0
  Na  Na7  1  0.750  0.349  0.109  1.0
  O  O8  1  0.250  0.365  0.635  1.0
  O  O9  1  0.750  0.635  0.365  1.0
  O  O10  1  0.750  0.675  0.934  1.0
  O  O11  1  0.250  0.934  0.675  1.0
  O  O12  1  0.250  0.325  0.066  1.0
  O  O13  1  0.750  0.066  0.325  1.0
[/CIF]
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The structure described by Na3CoO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. In the second Na site, Na(2) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. Co(1) is bonded in a distorted trigonal non-coplanar 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 to two equivalent Na(2), three equivalent Na(1), and one Co(1) atom to form a mixture of corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 14°. In the second O site, O(2) is bonded to one Na(1), four equivalent Na(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles range from 8-33°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.697
_cell_length_b   6.345
_cell_length_c   6.345
_cell_angle_alpha   97.104
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.637
_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  0.250  0.180  0.820  1.0
  Co  Co1  1  0.750  0.820  0.180  1.0
  Na  Na2  1  0.250  0.605  0.395  1.0
  Na  Na3  1  0.750  0.395  0.605  1.0
  Na  Na4  1  0.250  0.651  0.891  1.0
  Na  Na5  1  0.750  0.891  0.651  1.0
  Na  Na6  1  0.250  0.109  0.349  1.0
  Na  Na7  1  0.750  0.349  0.109  1.0
  O  O8  1  0.250  0.365  0.635  1.0
  O  O9  1  0.750  0.635  0.365  1.0
  O  O10  1  0.750  0.675  0.934  1.0
  O  O11  1  0.250  0.934  0.675  1.0
  O  O12  1  0.250  0.325  0.066  1.0
  O  O13  1  0.750  0.066  0.325  1.0
[/CIF]
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