The material described by Na2Mg(CoO2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. Mg(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with three equivalent Co(2)O4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Co site, Co(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent Co(2)O4 tetrahedra and corners with three equivalent Mg(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Mg(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Mg(1), one Co(2), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and two 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   3.160
_cell_length_b   5.824
_cell_length_c   6.269
_cell_angle_alpha   85.737
_cell_angle_beta   77.351
_cell_angle_gamma   90.350
_symmetry_Int_Tables_number   1
_cell_volume   112.237
_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  0.269  0.049  0.455  1.0
  Na  Na1  1  0.516  0.800  0.841  1.0
  Mg  Mg2  1  0.898  0.172  0.029  1.0
  Co  Co3  1  0.226  0.634  0.266  1.0
  Co  Co4  1  0.608  0.438  0.602  1.0
  O  O5  1  0.123  0.654  0.605  1.0
  O  O6  1  0.481  0.192  0.832  1.0
  O  O7  1  0.867  0.339  0.298  1.0
  O  O8  1  0.784  0.836  0.157  1.0
[/CIF]
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The material described by Na2Mg(CoO2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. Mg(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with three equivalent Co(2)O4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Co site, Co(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent Co(2)O4 tetrahedra and corners with three equivalent Mg(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Mg(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Mg(1), one Co(2), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and two 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   3.160
_cell_length_b   5.824
_cell_length_c   6.269
_cell_angle_alpha   85.737
_cell_angle_beta   77.351
_cell_angle_gamma   90.350
_symmetry_Int_Tables_number   1
_cell_volume   112.237
_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  0.269  0.049  0.455  1.0
  Na  Na1  1  0.516  0.800  0.841  1.0
  Mg  Mg2  1  0.898  0.172  0.029  1.0
  Co  Co3  1  0.226  0.634  0.266  1.0
  Co  Co4  1  0.608  0.438  0.602  1.0
  O  O5  1  0.123  0.654  0.605  1.0
  O  O6  1  0.481  0.192  0.832  1.0
  O  O7  1  0.867  0.339  0.298  1.0
  O  O8  1  0.784  0.836  0.157  1.0
[/CIF]
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