The material described by NaMgCu2O3 crystallizes in the monoclinic P2/m space group. Na(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Cu(1) atoms to form distorted OMg2Cu2 tetrahedra that share corners with two equivalent O(2)Na4Cu2 octahedra, corners with six equivalent O(1)Mg2Cu2 tetrahedra, and  an edgeedge with one O(1)Mg2Cu2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to four equivalent Na(1) and two equivalent Cu(1) atoms to form ONa4Cu2 octahedra that share corners with four equivalent O(2)Na4Cu2 octahedra, corners with four equivalent O(1)Mg2Cu2 tetrahedra, and edges with four equivalent O(2)Na4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaMgCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.594
_cell_length_b   7.764
_cell_length_c   3.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.001
_symmetry_Int_Tables_number   1
_cell_volume   87.260
_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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.486  0.755  0.000  1.0
  Cu  Cu3  1  0.514  0.245  0.000  1.0
  O  O4  1  0.018  0.329  0.000  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.982  0.671  0.000  1.0
[/CIF]
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The material described by NaMgCu2O3 crystallizes in the monoclinic P2/m space group. Na(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Cu(1) atoms to form distorted OMg2Cu2 tetrahedra that share corners with two equivalent O(2)Na4Cu2 octahedra, corners with six equivalent O(1)Mg2Cu2 tetrahedra, and  an edgeedge with one O(1)Mg2Cu2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to four equivalent Na(1) and two equivalent Cu(1) atoms to form ONa4Cu2 octahedra that share corners with four equivalent O(2)Na4Cu2 octahedra, corners with four equivalent O(1)Mg2Cu2 tetrahedra, and edges with four equivalent O(2)Na4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaMgCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.594
_cell_length_b   7.764
_cell_length_c   3.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.001
_symmetry_Int_Tables_number   1
_cell_volume   87.260
_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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.486  0.755  0.000  1.0
  Cu  Cu3  1  0.514  0.245  0.000  1.0
  O  O4  1  0.018  0.329  0.000  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.982  0.671  0.000  1.0
[/CIF]
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