The structure described by Na(CoO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and face-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. In the third Co site, Co(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Na(1), one Co(1), one Co(2), and one Co(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.440
_cell_length_c   5.440
_cell_angle_alpha   54.877
_cell_angle_beta   54.877
_cell_angle_gamma   54.877
_symmetry_Int_Tables_number   1
_cell_volume   100.248
_cell_formula_units_Z   1
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  0.194  0.194  0.194  1.0
  Co  Co1  1  0.979  0.979  0.979  1.0
  Co  Co2  1  0.459  0.459  0.459  1.0
  Co  Co3  1  0.659  0.659  0.659  1.0
  O  O4  1  0.069  0.378  0.732  1.0
  O  O5  1  0.251  0.825  0.648  1.0
  O  O6  1  0.378  0.732  0.069  1.0
  O  O7  1  0.648  0.251  0.825  1.0
  O  O8  1  0.732  0.069  0.378  1.0
  O  O9  1  0.825  0.648  0.251  1.0
[/CIF]
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The structure described by Na(CoO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and face-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. In the third Co site, Co(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Na(1), one Co(1), one Co(2), and one Co(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.440
_cell_length_c   5.440
_cell_angle_alpha   54.877
_cell_angle_beta   54.877
_cell_angle_gamma   54.877
_symmetry_Int_Tables_number   1
_cell_volume   100.248
_cell_formula_units_Z   1
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  0.194  0.194  0.194  1.0
  Co  Co1  1  0.979  0.979  0.979  1.0
  Co  Co2  1  0.459  0.459  0.459  1.0
  Co  Co3  1  0.659  0.659  0.659  1.0
  O  O4  1  0.069  0.378  0.732  1.0
  O  O5  1  0.251  0.825  0.648  1.0
  O  O6  1  0.378  0.732  0.069  1.0
  O  O7  1  0.648  0.251  0.825  1.0
  O  O8  1  0.732  0.069  0.378  1.0
  O  O9  1  0.825  0.648  0.251  1.0
[/CIF]
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