The material described by Na3Mg(CuO2)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(1) atoms. Mg(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form distorted corner-sharing MgO4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Cu(2) atoms to form ONa4Cu2 octahedra that share corners with two equivalent O(2)Na3MgCu2 octahedra, edges with two equivalent O(1)Na4Cu2 octahedra, and edges with three equivalent O(2)Na3MgCu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(2), one Mg(1), and two equivalent Cu(2) atoms to form distorted ONa3MgCu2 octahedra that share corners with two equivalent O(1)Na4Cu2 octahedra, edges with two equivalent O(2)Na3MgCu2 octahedra, and edges with three equivalent O(1)Na4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Mg(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Na3Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.779
_cell_length_c   8.043
_cell_angle_alpha   75.334
_cell_angle_beta   104.666
_cell_angle_gamma   149.423
_symmetry_Int_Tables_number   1
_cell_volume   131.843
_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  0.373  0.627  0.064  1.0
  Na  Na1  1  0.083  0.917  0.572  1.0
  Na  Na2  1  0.631  0.369  0.907  1.0
  Mg  Mg3  1  0.366  0.634  0.383  1.0
  Cu  Cu4  1  0.122  0.878  0.252  1.0
  Cu  Cu5  1  0.842  0.158  0.721  1.0
  O  O6  1  0.250  0.750  0.800  1.0
  O  O7  1  0.436  0.564  0.639  1.0
  O  O8  1  0.529  0.471  0.314  1.0
  O  O9  1  0.771  0.229  0.239  1.0
[/CIF]
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The material described by Na3Mg(CuO2)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(1) atoms. Mg(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form distorted corner-sharing MgO4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Cu(2) atoms to form ONa4Cu2 octahedra that share corners with two equivalent O(2)Na3MgCu2 octahedra, edges with two equivalent O(1)Na4Cu2 octahedra, and edges with three equivalent O(2)Na3MgCu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(2), one Mg(1), and two equivalent Cu(2) atoms to form distorted ONa3MgCu2 octahedra that share corners with two equivalent O(1)Na4Cu2 octahedra, edges with two equivalent O(2)Na3MgCu2 octahedra, and edges with three equivalent O(1)Na4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Mg(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Mg(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Na3Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.779
_cell_length_c   8.043
_cell_angle_alpha   75.334
_cell_angle_beta   104.666
_cell_angle_gamma   149.423
_symmetry_Int_Tables_number   1
_cell_volume   131.843
_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  0.373  0.627  0.064  1.0
  Na  Na1  1  0.083  0.917  0.572  1.0
  Na  Na2  1  0.631  0.369  0.907  1.0
  Mg  Mg3  1  0.366  0.634  0.383  1.0
  Cu  Cu4  1  0.122  0.878  0.252  1.0
  Cu  Cu5  1  0.842  0.158  0.721  1.0
  O  O6  1  0.250  0.750  0.800  1.0
  O  O7  1  0.436  0.564  0.639  1.0
  O  O8  1  0.529  0.471  0.314  1.0
  O  O9  1  0.771  0.229  0.239  1.0
[/CIF]
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