The compound described by Na3CoO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent 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(1), two equivalent Na(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), four equivalent Na(1), 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   9.181
_cell_length_b   9.181
_cell_length_c   4.501
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.465
_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  0.629  0.129  0.000  1.0
  Na  Na1  1  0.371  0.129  0.500  1.0
  Na  Na2  1  0.854  0.146  0.500  1.0
  Na  Na3  1  0.354  0.354  0.000  1.0
  Na  Na4  1  0.871  0.371  0.000  1.0
  Na  Na5  1  0.129  0.371  0.500  1.0
  Na  Na6  1  0.871  0.629  0.500  1.0
  Na  Na7  1  0.129  0.629  0.000  1.0
  Na  Na8  1  0.646  0.646  0.000  1.0
  Na  Na9  1  0.146  0.854  0.500  1.0
  Na  Na10  1  0.629  0.871  0.500  1.0
  Na  Na11  1  0.371  0.871  0.000  1.0
  Co  Co12  1  0.114  0.114  0.000  1.0
  Co  Co13  1  0.614  0.386  0.500  1.0
  Co  Co14  1  0.386  0.614  0.500  1.0
  Co  Co15  1  0.886  0.886  0.000  1.0
  O  O16  1  0.905  0.095  0.000  1.0
  O  O17  1  0.309  0.105  0.000  1.0
  O  O18  1  0.605  0.191  0.500  1.0
  O  O19  1  0.105  0.309  0.000  1.0
  O  O20  1  0.809  0.395  0.500  1.0
  O  O21  1  0.405  0.405  0.500  1.0
  O  O22  1  0.595  0.595  0.500  1.0
  O  O23  1  0.191  0.605  0.500  1.0
  O  O24  1  0.895  0.691  0.000  1.0
  O  O25  1  0.395  0.809  0.500  1.0
  O  O26  1  0.691  0.895  0.000  1.0
  O  O27  1  0.095  0.905  0.000  1.0
[/CIF]
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The compound described by Na3CoO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent 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(1), two equivalent Na(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), four equivalent Na(1), 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   9.181
_cell_length_b   9.181
_cell_length_c   4.501
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.465
_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  0.629  0.129  0.000  1.0
  Na  Na1  1  0.371  0.129  0.500  1.0
  Na  Na2  1  0.854  0.146  0.500  1.0
  Na  Na3  1  0.354  0.354  0.000  1.0
  Na  Na4  1  0.871  0.371  0.000  1.0
  Na  Na5  1  0.129  0.371  0.500  1.0
  Na  Na6  1  0.871  0.629  0.500  1.0
  Na  Na7  1  0.129  0.629  0.000  1.0
  Na  Na8  1  0.646  0.646  0.000  1.0
  Na  Na9  1  0.146  0.854  0.500  1.0
  Na  Na10  1  0.629  0.871  0.500  1.0
  Na  Na11  1  0.371  0.871  0.000  1.0
  Co  Co12  1  0.114  0.114  0.000  1.0
  Co  Co13  1  0.614  0.386  0.500  1.0
  Co  Co14  1  0.386  0.614  0.500  1.0
  Co  Co15  1  0.886  0.886  0.000  1.0
  O  O16  1  0.905  0.095  0.000  1.0
  O  O17  1  0.309  0.105  0.000  1.0
  O  O18  1  0.605  0.191  0.500  1.0
  O  O19  1  0.105  0.309  0.000  1.0
  O  O20  1  0.809  0.395  0.500  1.0
  O  O21  1  0.405  0.405  0.500  1.0
  O  O22  1  0.595  0.595  0.500  1.0
  O  O23  1  0.191  0.605  0.500  1.0
  O  O24  1  0.895  0.691  0.000  1.0
  O  O25  1  0.395  0.809  0.500  1.0
  O  O26  1  0.691  0.895  0.000  1.0
  O  O27  1  0.095  0.905  0.000  1.0
[/CIF]
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