The material described by BaMgYFeCuO5 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 3-coordinate geometry to two equivalent O(2) and three equivalent O(3) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Fe(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(1) atoms. Cu(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Y(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Fe(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaYMgFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.509
_cell_length_b   4.509
_cell_length_c   8.291
_cell_angle_alpha   86.504
_cell_angle_beta   86.504
_cell_angle_gamma   82.737
_symmetry_Int_Tables_number   1
_cell_volume   166.635
_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  0.881  0.881  0.079  1.0
  Y  Y1  1  0.138  0.138  0.506  1.0
  Mg  Mg2  1  0.584  0.584  0.419  1.0
  Fe  Fe3  1  0.461  0.461  0.757  1.0
  Cu  Cu4  1  0.335  0.335  0.161  1.0
  O  O5  1  0.205  0.646  0.589  1.0
  O  O6  1  0.646  0.205  0.589  1.0
  O  O7  1  0.948  0.421  0.294  1.0
  O  O8  1  0.421  0.948  0.294  1.0
  O  O9  1  0.513  0.513  0.975  1.0
[/CIF]
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The material described by BaMgYFeCuO5 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 3-coordinate geometry to two equivalent O(2) and three equivalent O(3) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Fe(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(1) atoms. Cu(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Y(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Fe(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaYMgFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.509
_cell_length_b   4.509
_cell_length_c   8.291
_cell_angle_alpha   86.504
_cell_angle_beta   86.504
_cell_angle_gamma   82.737
_symmetry_Int_Tables_number   1
_cell_volume   166.635
_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  0.881  0.881  0.079  1.0
  Y  Y1  1  0.138  0.138  0.506  1.0
  Mg  Mg2  1  0.584  0.584  0.419  1.0
  Fe  Fe3  1  0.461  0.461  0.757  1.0
  Cu  Cu4  1  0.335  0.335  0.161  1.0
  O  O5  1  0.205  0.646  0.589  1.0
  O  O6  1  0.646  0.205  0.589  1.0
  O  O7  1  0.948  0.421  0.294  1.0
  O  O8  1  0.421  0.948  0.294  1.0
  O  O9  1  0.513  0.513  0.975  1.0
[/CIF]
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