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 9-coordinate geometry to three equivalent Mg(1) and six equivalent O(2) atoms. Mg(1) is bonded in a 9-coordinate geometry to three equivalent Na(2) and six equivalent O(2) atoms. Co(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. 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 range from 44-45°. In the second O site, O(2) is bonded in a 9-coordinate geometry to three equivalent Na(2), three equivalent Mg(1), and three equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.416
_cell_length_b   3.368
_cell_length_c   10.588
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.475
_symmetry_Int_Tables_number   1
_cell_volume   104.990
_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  0.663  0.326  0.250  1.0
  Na  Na1  1  0.337  0.673  0.750  1.0
  Mg  Mg2  1  0.997  0.995  0.750  1.0
  Co  Co3  1  0.999  0.999  0.475  1.0
  Co  Co4  1  0.999  0.999  0.025  1.0
  O  O5  1  0.329  0.658  0.406  1.0
  O  O6  1  0.673  0.346  0.635  1.0
  O  O7  1  0.673  0.346  0.865  1.0
  O  O8  1  0.329  0.658  0.094  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 9-coordinate geometry to three equivalent Mg(1) and six equivalent O(2) atoms. Mg(1) is bonded in a 9-coordinate geometry to three equivalent Na(2) and six equivalent O(2) atoms. Co(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. 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 range from 44-45°. In the second O site, O(2) is bonded in a 9-coordinate geometry to three equivalent Na(2), three equivalent Mg(1), and three equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.416
_cell_length_b   3.368
_cell_length_c   10.588
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.475
_symmetry_Int_Tables_number   1
_cell_volume   104.990
_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  0.663  0.326  0.250  1.0
  Na  Na1  1  0.337  0.673  0.750  1.0
  Mg  Mg2  1  0.997  0.995  0.750  1.0
  Co  Co3  1  0.999  0.999  0.475  1.0
  Co  Co4  1  0.999  0.999  0.025  1.0
  O  O5  1  0.329  0.658  0.406  1.0
  O  O6  1  0.673  0.346  0.635  1.0
  O  O7  1  0.673  0.346  0.865  1.0
  O  O8  1  0.329  0.658  0.094  1.0
[/CIF]
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