The structure described by Ba4GdPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm 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(3), two equivalent O(4), two equivalent O(6), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(7), and four equivalent O(2) atoms. Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(4) and four equivalent O(6) atoms. Pr(1) is bonded in a body-centered cubic geometry to four equivalent O(5) and four equivalent O(7) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the fourth Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Ba(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Pr(1), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Pr(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba4PrGd(Cu3O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.874
_cell_length_b   3.947
_cell_length_c   23.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   363.756
_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  0.500  0.090  1.0
  Ba  Ba1  1  0.500  0.500  0.590  1.0
  Ba  Ba2  1  0.500  0.500  0.410  1.0
  Ba  Ba3  1  0.500  0.500  0.910  1.0
  Pr  Pr4  1  0.500  0.500  0.750  1.0
  Gd  Gd5  1  0.500  0.500  0.250  1.0
  Cu  Cu6  1  0.000  0.000  0.175  1.0
  Cu  Cu7  1  0.000  0.000  0.673  1.0
  Cu  Cu8  1  0.000  0.000  0.325  1.0
  Cu  Cu9  1  0.000  0.000  0.827  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.000  0.000  0.079  1.0
  O  O13  1  0.000  0.000  0.579  1.0
  O  O14  1  0.000  0.000  0.421  1.0
  O  O15  1  0.000  0.000  0.921  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.500  0.000  0.189  1.0
  O  O19  1  0.500  0.000  0.685  1.0
  O  O20  1  0.500  0.000  0.311  1.0
  O  O21  1  0.500  0.000  0.815  1.0
  O  O22  1  0.000  0.500  0.188  1.0
  O  O23  1  0.000  0.500  0.685  1.0
  O  O24  1  0.000  0.500  0.312  1.0
  O  O25  1  0.000  0.500  0.815  1.0
[/CIF]
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The structure described by Ba4GdPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm 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(3), two equivalent O(4), two equivalent O(6), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(7), and four equivalent O(2) atoms. Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(4) and four equivalent O(6) atoms. Pr(1) is bonded in a body-centered cubic geometry to four equivalent O(5) and four equivalent O(7) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the fourth Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Ba(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Pr(1), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Pr(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba4PrGd(Cu3O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.874
_cell_length_b   3.947
_cell_length_c   23.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   363.756
_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  0.500  0.090  1.0
  Ba  Ba1  1  0.500  0.500  0.590  1.0
  Ba  Ba2  1  0.500  0.500  0.410  1.0
  Ba  Ba3  1  0.500  0.500  0.910  1.0
  Pr  Pr4  1  0.500  0.500  0.750  1.0
  Gd  Gd5  1  0.500  0.500  0.250  1.0
  Cu  Cu6  1  0.000  0.000  0.175  1.0
  Cu  Cu7  1  0.000  0.000  0.673  1.0
  Cu  Cu8  1  0.000  0.000  0.325  1.0
  Cu  Cu9  1  0.000  0.000  0.827  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.000  0.000  0.079  1.0
  O  O13  1  0.000  0.000  0.579  1.0
  O  O14  1  0.000  0.000  0.421  1.0
  O  O15  1  0.000  0.000  0.921  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.500  0.000  0.189  1.0
  O  O19  1  0.500  0.000  0.685  1.0
  O  O20  1  0.500  0.000  0.311  1.0
  O  O21  1  0.500  0.000  0.815  1.0
  O  O22  1  0.000  0.500  0.188  1.0
  O  O23  1  0.000  0.500  0.685  1.0
  O  O24  1  0.000  0.500  0.312  1.0
  O  O25  1  0.000  0.500  0.815  1.0
[/CIF]
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