The material 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 one O(2), one O(3), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted edge-sharing NaO4 tetrahedra. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Co(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Co(1) atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 45°. 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. 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 file [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   6.096
_cell_length_c   10.825
_cell_angle_alpha   56.220
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.196
_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  0.732  0.610  0.274  1.0
  Na  Na1  1  0.843  0.960  0.933  1.0
  Na  Na2  1  0.968  0.206  0.539  1.0
  Na  Na3  1  0.468  0.794  0.961  1.0
  Na  Na4  1  0.232  0.390  0.226  1.0
  Na  Na5  1  0.343  0.040  0.567  1.0
  Na  Na6  1  0.657  0.960  0.433  1.0
  Na  Na7  1  0.768  0.610  0.774  1.0
  Na  Na8  1  0.532  0.206  0.039  1.0
  Na  Na9  1  0.032  0.794  0.461  1.0
  Na  Na10  1  0.157  0.040  0.067  1.0
  Na  Na11  1  0.268  0.390  0.726  1.0
  Co  Co12  1  0.650  0.282  0.646  1.0
  Co  Co13  1  0.150  0.718  0.854  1.0
  Co  Co14  1  0.850  0.282  0.146  1.0
  Co  Co15  1  0.350  0.718  0.354  1.0
  O  O16  1  0.419  0.755  0.186  1.0
  O  O17  1  0.223  0.445  0.489  1.0
  O  O18  1  0.135  0.985  0.875  1.0
  O  O19  1  0.635  0.015  0.625  1.0
  O  O20  1  0.723  0.555  0.011  1.0
  O  O21  1  0.919  0.245  0.314  1.0
  O  O22  1  0.081  0.755  0.686  1.0
  O  O23  1  0.277  0.445  0.989  1.0
  O  O24  1  0.365  0.985  0.375  1.0
  O  O25  1  0.865  0.015  0.125  1.0
  O  O26  1  0.777  0.555  0.511  1.0
  O  O27  1  0.581  0.245  0.814  1.0
[/CIF]
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The material 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 one O(2), one O(3), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted edge-sharing NaO4 tetrahedra. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Co(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Co(1) atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 45°. 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. 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 file [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   6.096
_cell_length_c   10.825
_cell_angle_alpha   56.220
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.196
_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  0.732  0.610  0.274  1.0
  Na  Na1  1  0.843  0.960  0.933  1.0
  Na  Na2  1  0.968  0.206  0.539  1.0
  Na  Na3  1  0.468  0.794  0.961  1.0
  Na  Na4  1  0.232  0.390  0.226  1.0
  Na  Na5  1  0.343  0.040  0.567  1.0
  Na  Na6  1  0.657  0.960  0.433  1.0
  Na  Na7  1  0.768  0.610  0.774  1.0
  Na  Na8  1  0.532  0.206  0.039  1.0
  Na  Na9  1  0.032  0.794  0.461  1.0
  Na  Na10  1  0.157  0.040  0.067  1.0
  Na  Na11  1  0.268  0.390  0.726  1.0
  Co  Co12  1  0.650  0.282  0.646  1.0
  Co  Co13  1  0.150  0.718  0.854  1.0
  Co  Co14  1  0.850  0.282  0.146  1.0
  Co  Co15  1  0.350  0.718  0.354  1.0
  O  O16  1  0.419  0.755  0.186  1.0
  O  O17  1  0.223  0.445  0.489  1.0
  O  O18  1  0.135  0.985  0.875  1.0
  O  O19  1  0.635  0.015  0.625  1.0
  O  O20  1  0.723  0.555  0.011  1.0
  O  O21  1  0.919  0.245  0.314  1.0
  O  O22  1  0.081  0.755  0.686  1.0
  O  O23  1  0.277  0.445  0.989  1.0
  O  O24  1  0.365  0.985  0.375  1.0
  O  O25  1  0.865  0.015  0.125  1.0
  O  O26  1  0.777  0.555  0.511  1.0
  O  O27  1  0.581  0.245  0.814  1.0
[/CIF]
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