The compound described by Na2Mg(CoO2)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a distorted q6 geometry to three equivalent Mg(1) and six equivalent O(2) atoms. Mg(1) is bonded in a distorted q6 geometry to three equivalent Na(2) and six equivalent O(2) atoms. Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing CoO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ONa3Co3 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O site, O(2) is bonded in a 7-coordinate geometry to three equivalent Na(2), three equivalent Mg(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Na2Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.478
_cell_length_b   3.442
_cell_length_c   10.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.349
_symmetry_Int_Tables_number   1
_cell_volume   113.196
_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  0.520  0.040  0.250  1.0
  Na  Na1  1  0.514  0.027  0.750  1.0
  Mg  Mg2  1  0.177  0.353  0.750  1.0
  Co  Co3  1  0.856  0.711  0.462  1.0
  Co  Co4  1  0.856  0.711  0.038  1.0
  O  O5  1  0.190  0.380  0.403  1.0
  O  O6  1  0.849  0.699  0.643  1.0
  O  O7  1  0.849  0.699  0.857  1.0
  O  O8  1  0.190  0.380  0.097  1.0
[/CIF]
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The compound described by Na2Mg(CoO2)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a distorted q6 geometry to three equivalent Mg(1) and six equivalent O(2) atoms. Mg(1) is bonded in a distorted q6 geometry to three equivalent Na(2) and six equivalent O(2) atoms. Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing CoO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ONa3Co3 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O site, O(2) is bonded in a 7-coordinate geometry to three equivalent Na(2), three equivalent Mg(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Na2Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.478
_cell_length_b   3.442
_cell_length_c   10.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.349
_symmetry_Int_Tables_number   1
_cell_volume   113.196
_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  0.520  0.040  0.250  1.0
  Na  Na1  1  0.514  0.027  0.750  1.0
  Mg  Mg2  1  0.177  0.353  0.750  1.0
  Co  Co3  1  0.856  0.711  0.462  1.0
  Co  Co4  1  0.856  0.711  0.038  1.0
  O  O5  1  0.190  0.380  0.403  1.0
  O  O6  1  0.849  0.699  0.643  1.0
  O  O7  1  0.849  0.699  0.857  1.0
  O  O8  1  0.190  0.380  0.097  1.0
[/CIF]
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