The crystal structure described by Na(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like 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 rectangular see-saw-like geometry to one Na(1), one Co(1), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded to one Na(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing ONaCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_Na(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.998
_cell_length_b   4.960
_cell_length_c   5.946
_cell_angle_alpha   73.496
_cell_angle_beta   98.092
_cell_angle_gamma   119.733
_symmetry_Int_Tables_number   1
_cell_volume   122.732
_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  0.332  0.166  0.500  1.0
  Co  Co1  1  0.671  0.336  0.000  1.0
  Co  Co2  1  0.332  0.666  1.000  1.0
  Co  Co3  1  0.001  0.001  1.000  1.0
  O  O4  1  0.314  0.927  0.173  1.0
  O  O5  1  0.021  0.277  0.174  1.0
  O  O6  1  0.663  0.615  0.170  1.0
  O  O7  1  0.663  0.049  0.830  1.0
  O  O8  1  0.314  0.387  0.827  1.0
  O  O9  1  0.022  0.744  0.826  1.0
[/CIF]
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The crystal structure described by Na(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like 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 rectangular see-saw-like geometry to one Na(1), one Co(1), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded to one Na(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing ONaCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_Na(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.998
_cell_length_b   4.960
_cell_length_c   5.946
_cell_angle_alpha   73.496
_cell_angle_beta   98.092
_cell_angle_gamma   119.733
_symmetry_Int_Tables_number   1
_cell_volume   122.732
_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  0.332  0.166  0.500  1.0
  Co  Co1  1  0.671  0.336  0.000  1.0
  Co  Co2  1  0.332  0.666  1.000  1.0
  Co  Co3  1  0.001  0.001  1.000  1.0
  O  O4  1  0.314  0.927  0.173  1.0
  O  O5  1  0.021  0.277  0.174  1.0
  O  O6  1  0.663  0.615  0.170  1.0
  O  O7  1  0.663  0.049  0.830  1.0
  O  O8  1  0.314  0.387  0.827  1.0
  O  O9  1  0.022  0.744  0.826  1.0
[/CIF]
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