The crystal structure described by Na3(CoO2)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form edge-sharing CoO5 trigonal bipyramids. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Na(2), two equivalent Na(1), one Co(1), and one Co(3) atom to form a mixture of distorted edge and corner-sharing ONa3Co2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.932
_cell_length_c   6.227
_cell_angle_alpha   117.199
_cell_angle_beta   104.811
_cell_angle_gamma   84.064
_symmetry_Int_Tables_number   1
_cell_volume   186.375
_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  0.286  0.986  0.156  1.0
  Na  Na1  1  0.714  0.014  0.844  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.148  0.901  0.615  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.852  0.099  0.385  1.0
  Co  Co6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.112  0.182  0.925  1.0
  O  O8  1  0.169  0.168  0.518  1.0
  O  O9  1  0.831  0.832  0.482  1.0
  O  O10  1  0.888  0.818  0.075  1.0
  O  O11  1  0.740  0.367  0.707  1.0
  O  O12  1  0.617  0.262  0.235  1.0
  O  O13  1  0.383  0.738  0.765  1.0
  O  O14  1  0.260  0.633  0.293  1.0
[/CIF]
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The crystal structure described by Na3(CoO2)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form edge-sharing CoO5 trigonal bipyramids. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Na(2), two equivalent Na(1), one Co(1), and one Co(3) atom to form a mixture of distorted edge and corner-sharing ONa3Co2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.932
_cell_length_c   6.227
_cell_angle_alpha   117.199
_cell_angle_beta   104.811
_cell_angle_gamma   84.064
_symmetry_Int_Tables_number   1
_cell_volume   186.375
_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  0.286  0.986  0.156  1.0
  Na  Na1  1  0.714  0.014  0.844  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.148  0.901  0.615  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.852  0.099  0.385  1.0
  Co  Co6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.112  0.182  0.925  1.0
  O  O8  1  0.169  0.168  0.518  1.0
  O  O9  1  0.831  0.832  0.482  1.0
  O  O10  1  0.888  0.818  0.075  1.0
  O  O11  1  0.740  0.367  0.707  1.0
  O  O12  1  0.617  0.262  0.235  1.0
  O  O13  1  0.383  0.738  0.765  1.0
  O  O14  1  0.260  0.633  0.293  1.0
[/CIF]
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