The compound described by Ba2MgCuO3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing MgO4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(2) and two equivalent Mg(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(1) and two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_Ba2MgCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.566
_cell_length_b   3.725
_cell_length_c   9.742
_cell_angle_alpha   101.027
_cell_angle_beta   100.547
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.795
_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
  Ba  Ba0  1  0.610  0.111  0.221  1.0
  Ba  Ba1  1  0.389  0.889  0.777  1.0
  Mg  Mg2  1  0.251  0.251  0.502  1.0
  Cu  Cu3  1  1.000  0.500  0.999  1.0
  O  O4  1  0.001  0.001  0.001  1.0
  O  O5  1  0.809  0.309  0.619  1.0
  O  O6  1  0.190  0.690  0.381  1.0
[/CIF]
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The compound described by Ba2MgCuO3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing MgO4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(2) and two equivalent Mg(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(1) and two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_Ba2MgCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.566
_cell_length_b   3.725
_cell_length_c   9.742
_cell_angle_alpha   101.027
_cell_angle_beta   100.547
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.795
_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
  Ba  Ba0  1  0.610  0.111  0.221  1.0
  Ba  Ba1  1  0.389  0.889  0.777  1.0
  Mg  Mg2  1  0.251  0.251  0.502  1.0
  Cu  Cu3  1  1.000  0.500  0.999  1.0
  O  O4  1  0.001  0.001  0.001  1.0
  O  O5  1  0.809  0.309  0.619  1.0
  O  O6  1  0.190  0.690  0.381  1.0
[/CIF]
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