The material described by Na6Mg(CoO3)2 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form distorted corner-sharing NaO4 tetrahedra. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. Mg(1) is bonded in an L-shaped geometry to two equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(4), and one Co(1) atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 24°. In the fourth O site, O(4) is bonded to one Na(4), two equivalent Na(2), two equivalent Na(3), and one Co(2) atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 28°. is represented by the CIF file [CIF]
data_Na6Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.427
_cell_length_b   7.427
_cell_length_c   4.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   78.967
_symmetry_Int_Tables_number   1
_cell_volume   228.279
_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  0.086  0.591  0.250  1.0
  Na  Na1  1  0.328  0.858  0.750  1.0
  Na  Na2  1  0.588  0.588  0.250  1.0
  Na  Na3  1  0.421  0.421  0.750  1.0
  Na  Na4  1  0.591  0.086  0.250  1.0
  Na  Na5  1  0.858  0.328  0.750  1.0
  Mg  Mg6  1  0.994  0.994  0.250  1.0
  Co  Co7  1  0.224  0.224  0.250  1.0
  Co  Co8  1  0.794  0.794  0.750  1.0
  O  O9  1  0.050  0.747  0.750  1.0
  O  O10  1  0.269  0.965  0.250  1.0
  O  O11  1  0.381  0.381  0.250  1.0
  O  O12  1  0.634  0.634  0.750  1.0
  O  O13  1  0.965  0.269  0.250  1.0
  O  O14  1  0.747  0.050  0.750  1.0
[/CIF]
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The material described by Na6Mg(CoO3)2 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form distorted corner-sharing NaO4 tetrahedra. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. Mg(1) is bonded in an L-shaped geometry to two equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded in a distorted trigonal planar geometry to one O(4) and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(4), and one Co(1) atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 24°. In the fourth O site, O(4) is bonded to one Na(4), two equivalent Na(2), two equivalent Na(3), and one Co(2) atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 28°. is represented by the CIF file [CIF]
data_Na6Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.427
_cell_length_b   7.427
_cell_length_c   4.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   78.967
_symmetry_Int_Tables_number   1
_cell_volume   228.279
_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  0.086  0.591  0.250  1.0
  Na  Na1  1  0.328  0.858  0.750  1.0
  Na  Na2  1  0.588  0.588  0.250  1.0
  Na  Na3  1  0.421  0.421  0.750  1.0
  Na  Na4  1  0.591  0.086  0.250  1.0
  Na  Na5  1  0.858  0.328  0.750  1.0
  Mg  Mg6  1  0.994  0.994  0.250  1.0
  Co  Co7  1  0.224  0.224  0.250  1.0
  Co  Co8  1  0.794  0.794  0.750  1.0
  O  O9  1  0.050  0.747  0.750  1.0
  O  O10  1  0.269  0.965  0.250  1.0
  O  O11  1  0.381  0.381  0.250  1.0
  O  O12  1  0.634  0.634  0.750  1.0
  O  O13  1  0.965  0.269  0.250  1.0
  O  O14  1  0.747  0.050  0.750  1.0
[/CIF]
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