The material structure described by NaCoO2 is beta Sn-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Na site, Na(2) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the third Na site, Na(3) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(4)O6 octahedra, corners with four equivalent Co(4)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the fourth Na site, Na(4) is bonded to one O(7), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with two equivalent Co(4)O6 octahedra, corners with four equivalent Na(4)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the third Co site, Co(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(7) atoms to form distorted CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(3), one Co(1), one Co(3), and two equivalent Co(4) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(2)Na2Co4 octahedra, corners with four equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second O site, O(2) is bonded to two equivalent Na(4), one Co(1), one Co(3), and two equivalent Co(2) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(1)Na2Co4 octahedra, corners with four equivalent O(6)Na4Co2 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the third O site, O(3) is bonded to two equivalent Na(1), one Co(2), one Co(4), and two equivalent Co(3) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(4)Na2Co4 octahedra, corners with four equivalent O(7)Na4Co2 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(7)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(4) is bonded to two equivalent Na(2), one Co(2), one Co(4), and two equivalent Co(1) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(3)Na2Co4 octahedra, corners with four equivalent O(8)Na4Co2 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Co(4) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(6)Na4Co2 octahedra, corners with four equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the sixth O site, O(6) is bonded to one Na(1), one Na(2), two equivalent Na(4), and two equivalent Co(2) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(5)Na4Co2 octahedra, corners with four equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the seventh O site, O(7) is bonded to one Na(3), one Na(4), two equivalent Na(1), and two equivalent Co(3) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(8)Na4Co2 octahedra, corners with four equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(7)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded to one Na(3), one Na(4), two equivalent Na(2), and two equivalent Co(1) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(7)Na4Co2 octahedra, corners with four equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.847
_cell_length_b   4.714
_cell_length_c   6.336
_cell_angle_alpha   89.988
_cell_angle_beta   89.925
_cell_angle_gamma   89.989
_symmetry_Int_Tables_number   1
_cell_volume   85.032
_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  0.250  0.379  1.0
  Co  Co1  1  0.750  0.745  0.621  1.0
  Na  Na2  1  0.250  0.247  0.876  1.0
  Na  Na3  1  0.750  0.748  0.124  1.0
  O  O4  1  0.250  0.755  0.419  1.0
  O  O5  1  0.750  0.260  0.581  1.0
  O  O6  1  0.250  0.748  0.822  1.0
  O  O7  1  0.751  0.247  0.178  1.0
[/CIF]
.
The material structure described by NaCoO2 is beta Sn-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Na site, Na(2) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the third Na site, Na(3) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(4)O6 octahedra, corners with four equivalent Co(4)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. In the fourth Na site, Na(4) is bonded to one O(7), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with two equivalent Co(4)O6 octahedra, corners with four equivalent Na(4)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the third Co site, Co(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(7) atoms to form distorted CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Na(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(3), one Co(1), one Co(3), and two equivalent Co(4) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(2)Na2Co4 octahedra, corners with four equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second O site, O(2) is bonded to two equivalent Na(4), one Co(1), one Co(3), and two equivalent Co(2) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(1)Na2Co4 octahedra, corners with four equivalent O(6)Na4Co2 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the third O site, O(3) is bonded to two equivalent Na(1), one Co(2), one Co(4), and two equivalent Co(3) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(4)Na2Co4 octahedra, corners with four equivalent O(7)Na4Co2 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(7)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(4) is bonded to two equivalent Na(2), one Co(2), one Co(4), and two equivalent Co(1) atoms to form distorted ONa2Co4 octahedra that share corners with two equivalent O(3)Na2Co4 octahedra, corners with four equivalent O(8)Na4Co2 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Co(4) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(6)Na4Co2 octahedra, corners with four equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the sixth O site, O(6) is bonded to one Na(1), one Na(2), two equivalent Na(4), and two equivalent Co(2) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(5)Na4Co2 octahedra, corners with four equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, edges with two equivalent O(7)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the seventh O site, O(7) is bonded to one Na(3), one Na(4), two equivalent Na(1), and two equivalent Co(3) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(8)Na4Co2 octahedra, corners with four equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(3)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(7)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded to one Na(3), one Na(4), two equivalent Na(2), and two equivalent Co(1) atoms to form ONa4Co2 octahedra that share corners with two equivalent O(7)Na4Co2 octahedra, corners with four equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(1)Na2Co4 octahedra, edges with two equivalent O(2)Na2Co4 octahedra, edges with two equivalent O(4)Na2Co4 octahedra, edges with two equivalent O(5)Na4Co2 octahedra, edges with two equivalent O(6)Na4Co2 octahedra, and edges with two equivalent O(8)Na4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.847
_cell_length_b   4.714
_cell_length_c   6.336
_cell_angle_alpha   89.988
_cell_angle_beta   89.925
_cell_angle_gamma   89.989
_symmetry_Int_Tables_number   1
_cell_volume   85.032
_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  0.250  0.379  1.0
  Co  Co1  1  0.750  0.745  0.621  1.0
  Na  Na2  1  0.250  0.247  0.876  1.0
  Na  Na3  1  0.750  0.748  0.124  1.0
  O  O4  1  0.250  0.755  0.419  1.0
  O  O5  1  0.750  0.260  0.581  1.0
  O  O6  1  0.250  0.748  0.822  1.0
  O  O7  1  0.751  0.247  0.178  1.0
[/CIF]
.