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 2-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(4), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. Mg(1) is bonded to one O(1), one O(2), and two equivalent O(3) 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 distorted bent 120 degrees geometry to two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate 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), two equivalent Na(3), one Mg(1), and two equivalent Cu(2) atoms to form a mixture of face, corner, and edge-sharing ONa3MgCu2 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. 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 a mixture of face, corner, and edge-sharing ONa3MgCu2 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Mg(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Na3Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.046
_cell_length_b   6.046
_cell_length_c   8.928
_cell_angle_alpha   56.069
_cell_angle_beta   123.931
_cell_angle_gamma   148.751
_symmetry_Int_Tables_number   1
_cell_volume   137.948
_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  0.415  0.585  0.157  1.0
  Na  Na1  1  0.903  0.097  0.465  1.0
  Na  Na2  1  0.638  0.362  0.825  1.0
  Mg  Mg3  1  0.185  0.815  0.553  1.0
  Cu  Cu4  1  0.151  0.849  0.126  1.0
  Cu  Cu5  1  0.882  0.118  0.799  1.0
  O  O6  1  0.295  0.705  0.846  1.0
  O  O7  1  0.395  0.605  0.657  1.0
  O  O8  1  0.571  0.429  0.466  1.0
  O  O9  1  0.721  0.279  0.146  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 2-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(4), two equivalent O(2), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. Mg(1) is bonded to one O(1), one O(2), and two equivalent O(3) 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 distorted bent 120 degrees geometry to two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate 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), two equivalent Na(3), one Mg(1), and two equivalent Cu(2) atoms to form a mixture of face, corner, and edge-sharing ONa3MgCu2 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. 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 a mixture of face, corner, and edge-sharing ONa3MgCu2 octahedra. The corner-sharing octahedral tilt angles range from 22-49°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Mg(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Na3Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.046
_cell_length_b   6.046
_cell_length_c   8.928
_cell_angle_alpha   56.069
_cell_angle_beta   123.931
_cell_angle_gamma   148.751
_symmetry_Int_Tables_number   1
_cell_volume   137.948
_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  0.415  0.585  0.157  1.0
  Na  Na1  1  0.903  0.097  0.465  1.0
  Na  Na2  1  0.638  0.362  0.825  1.0
  Mg  Mg3  1  0.185  0.815  0.553  1.0
  Cu  Cu4  1  0.151  0.849  0.126  1.0
  Cu  Cu5  1  0.882  0.118  0.799  1.0
  O  O6  1  0.295  0.705  0.846  1.0
  O  O7  1  0.395  0.605  0.657  1.0
  O  O8  1  0.571  0.429  0.466  1.0
  O  O9  1  0.721  0.279  0.146  1.0
[/CIF]
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