The material described by Na6Mg(CoO3)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(3) and three equivalent O(2) atoms. In the third Na site, Na(3) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form distorted NaO5 square pyramids that share corners with two equivalent Na(3)O5 square pyramids, corners with two equivalent Mg(1)O4 tetrahedra, and edges with two equivalent Na(3)O5 square pyramids. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with four equivalent Na(3)O5 square pyramids. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one Mg(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Na(1), one Na(3), three equivalent Na(2), one Mg(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), three equivalent Na(3), and one Co(1) atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF card [CIF]
data_Na6Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.582
_cell_length_b   6.582
_cell_length_c   5.059
_cell_angle_alpha   87.495
_cell_angle_beta   87.495
_cell_angle_gamma   81.847
_symmetry_Int_Tables_number   1
_cell_volume   216.601
_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  0.068  0.628  0.146  1.0
  Na  Na1  1  0.372  0.932  0.854  1.0
  Na  Na2  1  0.654  0.568  0.178  1.0
  Na  Na3  1  0.432  0.346  0.822  1.0
  Na  Na4  1  0.658  0.116  0.284  1.0
  Na  Na5  1  0.884  0.342  0.716  1.0
  Mg  Mg6  1  0.333  0.667  0.500  1.0
  Co  Co7  1  0.184  0.192  0.280  1.0
  Co  Co8  1  0.808  0.816  0.720  1.0
  O  O9  1  0.069  0.674  0.699  1.0
  O  O10  1  0.326  0.931  0.301  1.0
  O  O11  1  0.366  0.411  0.291  1.0
  O  O12  1  0.589  0.634  0.709  1.0
  O  O13  1  0.930  0.323  0.221  1.0
  O  O14  1  0.677  0.070  0.779  1.0
[/CIF]
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The material described by Na6Mg(CoO3)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(3) and three equivalent O(2) atoms. In the third Na site, Na(3) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form distorted NaO5 square pyramids that share corners with two equivalent Na(3)O5 square pyramids, corners with two equivalent Mg(1)O4 tetrahedra, and edges with two equivalent Na(3)O5 square pyramids. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with four equivalent Na(3)O5 square pyramids. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one Mg(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Na(1), one Na(3), three equivalent Na(2), one Mg(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), three equivalent Na(3), and one Co(1) atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF card [CIF]
data_Na6Mg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.582
_cell_length_b   6.582
_cell_length_c   5.059
_cell_angle_alpha   87.495
_cell_angle_beta   87.495
_cell_angle_gamma   81.847
_symmetry_Int_Tables_number   1
_cell_volume   216.601
_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  0.068  0.628  0.146  1.0
  Na  Na1  1  0.372  0.932  0.854  1.0
  Na  Na2  1  0.654  0.568  0.178  1.0
  Na  Na3  1  0.432  0.346  0.822  1.0
  Na  Na4  1  0.658  0.116  0.284  1.0
  Na  Na5  1  0.884  0.342  0.716  1.0
  Mg  Mg6  1  0.333  0.667  0.500  1.0
  Co  Co7  1  0.184  0.192  0.280  1.0
  Co  Co8  1  0.808  0.816  0.720  1.0
  O  O9  1  0.069  0.674  0.699  1.0
  O  O10  1  0.326  0.931  0.301  1.0
  O  O11  1  0.366  0.411  0.291  1.0
  O  O12  1  0.589  0.634  0.709  1.0
  O  O13  1  0.930  0.323  0.221  1.0
  O  O14  1  0.677  0.070  0.779  1.0
[/CIF]
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