The compound described by Na4Mg(CoO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Co(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Mg(1), and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_Na4Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.467
_cell_length_b   5.544
_cell_length_c   5.793
_cell_angle_alpha   75.176
_cell_angle_beta   95.926
_cell_angle_gamma   56.116
_symmetry_Int_Tables_number   1
_cell_volume   158.655
_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  0.977  0.293  0.474  1.0
  Na  Na1  1  0.023  0.707  0.526  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Co  Co5  1  0.596  0.682  0.976  1.0
  Co  Co6  1  0.404  0.318  0.024  1.0
  O  O7  1  0.280  0.763  0.774  1.0
  O  O8  1  0.209  0.438  0.243  1.0
  O  O9  1  0.545  0.833  0.233  1.0
  O  O10  1  0.791  0.562  0.757  1.0
  O  O11  1  0.455  0.167  0.767  1.0
  O  O12  1  0.720  0.237  0.226  1.0
[/CIF]
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The compound described by Na4Mg(CoO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Co(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Mg(1), and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_Na4Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.467
_cell_length_b   5.544
_cell_length_c   5.793
_cell_angle_alpha   75.176
_cell_angle_beta   95.926
_cell_angle_gamma   56.116
_symmetry_Int_Tables_number   1
_cell_volume   158.655
_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  0.977  0.293  0.474  1.0
  Na  Na1  1  0.023  0.707  0.526  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Co  Co5  1  0.596  0.682  0.976  1.0
  Co  Co6  1  0.404  0.318  0.024  1.0
  O  O7  1  0.280  0.763  0.774  1.0
  O  O8  1  0.209  0.438  0.243  1.0
  O  O9  1  0.545  0.833  0.233  1.0
  O  O10  1  0.791  0.562  0.757  1.0
  O  O11  1  0.455  0.167  0.767  1.0
  O  O12  1  0.720  0.237  0.226  1.0
[/CIF]
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