The crystal structure described by Ba2MgDy(CuO2)4 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form a mixture of distorted edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 87°. Mg(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(8) atoms. Dy(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(7), and two equivalent O(1) atoms. In the fourth Cu site, Cu(4) is bonded in a T-shaped geometry to one O(1) and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Cu(4), and two equivalent Cu(3) atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with four equivalent O(7)Ba4Cu2 octahedra, corners with four equivalent O(1)Ba2Cu3 trigonal bipyramids, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(3), and two equivalent Cu(4) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(2), two equivalent Dy(1), and two equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Ba(2), two equivalent Dy(1), and two equivalent Cu(2) atoms to form a mixture of edge, face, and corner-sharing OBa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(7)Ba4Cu2 octahedra, corners with four equivalent O(1)Ba2Cu3 trigonal bipyramids, edges with four equivalent O(7)Ba4Cu2 octahedra, and faces with two equivalent O(1)Ba2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2DyMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   3.873
_cell_length_c   15.771
_cell_angle_alpha   90.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.686
_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  0.374  0.734  1.0
  Ba  Ba1  1  0.500  0.408  0.187  1.0
  Dy  Dy2  1  0.500  0.410  0.965  1.0
  Mg  Mg3  1  0.000  0.853  0.357  1.0
  Cu  Cu4  1  0.000  0.901  0.868  1.0
  Cu  Cu5  1  0.000  0.915  0.067  1.0
  Cu  Cu6  1  0.000  0.862  0.605  1.0
  Cu  Cu7  1  0.000  0.353  0.480  1.0
  O  O8  1  0.000  0.361  0.605  1.0
  O  O9  1  0.000  0.853  0.479  1.0
  O  O10  1  0.000  0.402  0.889  1.0
  O  O11  1  0.000  0.416  0.071  1.0
  O  O12  1  0.500  0.905  0.884  1.0
  O  O13  1  0.500  0.915  0.071  1.0
  O  O14  1  0.000  0.870  0.725  1.0
  O  O15  1  0.000  0.350  0.311  1.0
[/CIF]
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The crystal structure described by Ba2MgDy(CuO2)4 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form a mixture of distorted edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 87°. Mg(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(8) atoms. Dy(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(7), and two equivalent O(1) atoms. In the fourth Cu site, Cu(4) is bonded in a T-shaped geometry to one O(1) and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Cu(4), and two equivalent Cu(3) atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with four equivalent O(7)Ba4Cu2 octahedra, corners with four equivalent O(1)Ba2Cu3 trigonal bipyramids, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(3), and two equivalent Cu(4) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(2), two equivalent Dy(1), and two equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Ba(2), two equivalent Dy(1), and two equivalent Cu(2) atoms to form a mixture of edge, face, and corner-sharing OBa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(7)Ba4Cu2 octahedra, corners with four equivalent O(1)Ba2Cu3 trigonal bipyramids, edges with four equivalent O(7)Ba4Cu2 octahedra, and faces with two equivalent O(1)Ba2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2DyMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   3.873
_cell_length_c   15.771
_cell_angle_alpha   90.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.686
_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  0.374  0.734  1.0
  Ba  Ba1  1  0.500  0.408  0.187  1.0
  Dy  Dy2  1  0.500  0.410  0.965  1.0
  Mg  Mg3  1  0.000  0.853  0.357  1.0
  Cu  Cu4  1  0.000  0.901  0.868  1.0
  Cu  Cu5  1  0.000  0.915  0.067  1.0
  Cu  Cu6  1  0.000  0.862  0.605  1.0
  Cu  Cu7  1  0.000  0.353  0.480  1.0
  O  O8  1  0.000  0.361  0.605  1.0
  O  O9  1  0.000  0.853  0.479  1.0
  O  O10  1  0.000  0.402  0.889  1.0
  O  O11  1  0.000  0.416  0.071  1.0
  O  O12  1  0.500  0.905  0.884  1.0
  O  O13  1  0.500  0.915  0.071  1.0
  O  O14  1  0.000  0.870  0.725  1.0
  O  O15  1  0.000  0.350  0.311  1.0
[/CIF]
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