The compound described by Na3CoO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent Na(2)O4 trigonal pyramids, corners with three equivalent Co(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(2)O4 trigonal pyramids, and edges with two equivalent Co(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form NaO4 trigonal pyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Co(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Na(2)O4 trigonal pyramid. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Co(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted CoO4 trigonal pyramids that share corners with three equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Na(2)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Co(1) atom to form distorted ONa5Co octahedra that share corners with six equivalent O(3)Na4Co2 pentagonal pyramids, edges with two equivalent O(1)Na5Co octahedra, and  a faceface with one O(3)Na4Co2 pentagonal pyramid. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Co(1) atom. In the third O site, O(3) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Co(1) atoms to form distorted ONa4Co2 pentagonal pyramids that share corners with six equivalent O(1)Na5Co octahedra, edges with two equivalent O(3)Na4Co2 pentagonal pyramids, and  a faceface with one O(1)Na5Co octahedra. The corner-sharing octahedral tilt angles range from 33-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.661
_cell_length_b   5.843
_cell_length_c   6.304
_cell_angle_alpha   115.336
_cell_angle_beta   89.166
_cell_angle_gamma   94.559
_symmetry_Int_Tables_number   1
_cell_volume   187.808
_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
  Na  Na0  1  0.942  0.772  0.557  1.0
  Na  Na1  1  0.146  0.232  0.981  1.0
  Na  Na2  1  0.854  0.768  0.019  1.0
  Na  Na3  1  0.436  0.745  0.742  1.0
  Na  Na4  1  0.058  0.228  0.443  1.0
  Na  Na5  1  0.564  0.255  0.258  1.0
  Co  Co6  1  0.359  0.807  0.308  1.0
  Co  Co7  1  0.641  0.193  0.692  1.0
  O  O8  1  0.258  0.528  0.346  1.0
  O  O9  1  0.742  0.472  0.654  1.0
  O  O10  1  0.246  0.906  0.099  1.0
  O  O11  1  0.306  0.075  0.625  1.0
  O  O12  1  0.754  0.094  0.901  1.0
  O  O13  1  0.694  0.925  0.375  1.0
[/CIF]
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The compound described by Na3CoO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent Na(2)O4 trigonal pyramids, corners with three equivalent Co(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(2)O4 trigonal pyramids, and edges with two equivalent Co(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form NaO4 trigonal pyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Co(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Na(2)O4 trigonal pyramid. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Co(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted CoO4 trigonal pyramids that share corners with three equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Na(2)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Co(1) atom to form distorted ONa5Co octahedra that share corners with six equivalent O(3)Na4Co2 pentagonal pyramids, edges with two equivalent O(1)Na5Co octahedra, and  a faceface with one O(3)Na4Co2 pentagonal pyramid. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Co(1) atom. In the third O site, O(3) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Co(1) atoms to form distorted ONa4Co2 pentagonal pyramids that share corners with six equivalent O(1)Na5Co octahedra, edges with two equivalent O(3)Na4Co2 pentagonal pyramids, and  a faceface with one O(1)Na5Co octahedra. The corner-sharing octahedral tilt angles range from 33-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.661
_cell_length_b   5.843
_cell_length_c   6.304
_cell_angle_alpha   115.336
_cell_angle_beta   89.166
_cell_angle_gamma   94.559
_symmetry_Int_Tables_number   1
_cell_volume   187.808
_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
  Na  Na0  1  0.942  0.772  0.557  1.0
  Na  Na1  1  0.146  0.232  0.981  1.0
  Na  Na2  1  0.854  0.768  0.019  1.0
  Na  Na3  1  0.436  0.745  0.742  1.0
  Na  Na4  1  0.058  0.228  0.443  1.0
  Na  Na5  1  0.564  0.255  0.258  1.0
  Co  Co6  1  0.359  0.807  0.308  1.0
  Co  Co7  1  0.641  0.193  0.692  1.0
  O  O8  1  0.258  0.528  0.346  1.0
  O  O9  1  0.742  0.472  0.654  1.0
  O  O10  1  0.246  0.906  0.099  1.0
  O  O11  1  0.306  0.075  0.625  1.0
  O  O12  1  0.754  0.094  0.901  1.0
  O  O13  1  0.694  0.925  0.375  1.0
[/CIF]
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