The structure described by Na(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic P2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the sixth Co site, Co(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing CoO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Co(4), one Co(5), and one Co(6) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Na(2), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Na(1), one Co(2), one Co(4), and one Co(6) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Na(2), one Co(1), one Co(3), and one Co(5) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Na(1), one Co(3), one Co(4), and one Co(5) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Na(2), one Co(1), one Co(2), and one Co(6) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. is represented by the CIF file [CIF]
data_Na(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.892
_cell_length_b   4.892
_cell_length_c   5.913
_cell_angle_alpha   98.093
_cell_angle_beta   98.093
_cell_angle_gamma   119.895
_symmetry_Int_Tables_number   1
_cell_volume   117.739
_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
  Co  Co0  1  0.334  0.666  0.000  1.0
  Co  Co1  1  0.666  0.334  0.000  1.0
  Co  Co2  1  0.001  0.999  0.000  1.0
  Na  Na3  1  0.832  0.168  0.500  1.0
  O  O4  1  0.054  0.389  0.171  1.0
  O  O5  1  0.611  0.946  0.829  1.0
  O  O6  1  0.725  0.725  0.170  1.0
  O  O7  1  0.396  0.060  0.171  1.0
  O  O8  1  0.940  0.604  0.829  1.0
  O  O9  1  0.275  0.275  0.830  1.0
[/CIF]
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The structure described by Na(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic P2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the sixth Co site, Co(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing CoO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Co(4), one Co(5), and one Co(6) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Na(2), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Na(1), one Co(2), one Co(4), and one Co(6) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Na(2), one Co(1), one Co(3), and one Co(5) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Na(1), one Co(3), one Co(4), and one Co(5) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Na(2), one Co(1), one Co(2), and one Co(6) atom to form a mixture of distorted corner and edge-sharing ONaCo3 trigonal pyramids. is represented by the CIF file [CIF]
data_Na(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.892
_cell_length_b   4.892
_cell_length_c   5.913
_cell_angle_alpha   98.093
_cell_angle_beta   98.093
_cell_angle_gamma   119.895
_symmetry_Int_Tables_number   1
_cell_volume   117.739
_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
  Co  Co0  1  0.334  0.666  0.000  1.0
  Co  Co1  1  0.666  0.334  0.000  1.0
  Co  Co2  1  0.001  0.999  0.000  1.0
  Na  Na3  1  0.832  0.168  0.500  1.0
  O  O4  1  0.054  0.389  0.171  1.0
  O  O5  1  0.611  0.946  0.829  1.0
  O  O6  1  0.725  0.725  0.170  1.0
  O  O7  1  0.396  0.060  0.171  1.0
  O  O8  1  0.940  0.604  0.829  1.0
  O  O9  1  0.275  0.275  0.830  1.0
[/CIF]
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