The structure described by Ba2MgY(CuO2)4 crystallizes in the monoclinic P2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.733
_cell_length_b   4.049
_cell_length_c   15.003
_cell_angle_alpha   98.768
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.075
_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  0.500  0.632  0.247  1.0
  Ba  Ba1  1  0.500  0.368  0.753  1.0
  Y  Y2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.943  0.891  1.0
  Cu  Cu5  1  0.000  0.057  0.109  1.0
  Cu  Cu6  1  0.000  0.749  0.590  1.0
  Cu  Cu7  1  0.000  0.251  0.410  1.0
  O  O8  1  0.000  0.844  0.714  1.0
  O  O9  1  0.000  0.156  0.286  1.0
  O  O10  1  0.000  0.447  0.899  1.0
  O  O11  1  0.000  0.553  0.101  1.0
  O  O12  1  0.500  0.950  0.905  1.0
  O  O13  1  0.500  0.050  0.095  1.0
  O  O14  1  0.000  0.260  0.551  1.0
  O  O15  1  0.000  0.740  0.449  1.0
[/CIF]
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The structure described by Ba2MgY(CuO2)4 crystallizes in the monoclinic P2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.733
_cell_length_b   4.049
_cell_length_c   15.003
_cell_angle_alpha   98.768
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.075
_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  0.500  0.632  0.247  1.0
  Ba  Ba1  1  0.500  0.368  0.753  1.0
  Y  Y2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.943  0.891  1.0
  Cu  Cu5  1  0.000  0.057  0.109  1.0
  Cu  Cu6  1  0.000  0.749  0.590  1.0
  Cu  Cu7  1  0.000  0.251  0.410  1.0
  O  O8  1  0.000  0.844  0.714  1.0
  O  O9  1  0.000  0.156  0.286  1.0
  O  O10  1  0.000  0.447  0.899  1.0
  O  O11  1  0.000  0.553  0.101  1.0
  O  O12  1  0.500  0.950  0.905  1.0
  O  O13  1  0.500  0.050  0.095  1.0
  O  O14  1  0.000  0.260  0.551  1.0
  O  O15  1  0.000  0.740  0.449  1.0
[/CIF]
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