The structure described by Ba2MgPr4(CuO5)2 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one Cu(2), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Mg(1) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(2), and two equivalent O(1) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Pr(1), two equivalent Pr(2), and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Pr(3), two equivalent Pr(2), and one Cu(1) atom to form distorted OBa2Pr3Cu octahedra that share corners with four equivalent O(4)Ba2Pr4 octahedra, faces with two equivalent O(2)Ba2Pr3Cu octahedra, and faces with two equivalent O(4)Ba2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Pr(1), one Pr(2), one Pr(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Pr(1), one Pr(3), and two equivalent Pr(2) atoms to form distorted OBa2Pr4 octahedra that share corners with four equivalent O(2)Ba2Pr3Cu octahedra, corners with six equivalent O(4)Ba2Pr4 octahedra, and faces with two equivalent O(2)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 15-49°. is represented by the CIF card [CIF]
data_Ba2Pr4Mg(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   6.934
_cell_length_c   6.934
_cell_angle_alpha   92.974
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.986
_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  0.000  0.453  0.546  1.0
  Ba  Ba1  1  0.000  0.046  0.953  1.0
  Pr  Pr2  1  0.500  0.839  0.339  1.0
  Pr  Pr3  1  0.500  0.680  0.823  1.0
  Pr  Pr4  1  0.500  0.323  0.180  1.0
  Pr  Pr5  1  0.500  0.173  0.673  1.0
  Mg  Mg6  1  0.000  0.771  0.271  1.0
  Cu  Cu7  1  0.000  0.495  0.995  1.0
  Cu  Cu8  1  0.000  0.016  0.516  1.0
  O  O9  1  0.248  0.653  0.153  1.0
  O  O10  1  0.250  0.356  0.856  1.0
  O  O11  1  0.250  0.135  0.353  1.0
  O  O12  1  0.250  0.853  0.635  1.0
  O  O13  1  0.752  0.653  0.153  1.0
  O  O14  1  0.750  0.853  0.635  1.0
  O  O15  1  0.750  0.135  0.353  1.0
  O  O16  1  0.750  0.356  0.856  1.0
  O  O17  1  0.500  0.004  0.992  1.0
  O  O18  1  0.500  0.492  0.504  1.0
[/CIF]
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The structure described by Ba2MgPr4(CuO5)2 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one Cu(2), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Mg(1) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(2), and two equivalent O(1) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Pr(1), two equivalent Pr(2), and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Pr(3), two equivalent Pr(2), and one Cu(1) atom to form distorted OBa2Pr3Cu octahedra that share corners with four equivalent O(4)Ba2Pr4 octahedra, faces with two equivalent O(2)Ba2Pr3Cu octahedra, and faces with two equivalent O(4)Ba2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Pr(1), one Pr(2), one Pr(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Pr(1), one Pr(3), and two equivalent Pr(2) atoms to form distorted OBa2Pr4 octahedra that share corners with four equivalent O(2)Ba2Pr3Cu octahedra, corners with six equivalent O(4)Ba2Pr4 octahedra, and faces with two equivalent O(2)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 15-49°. is represented by the CIF card [CIF]
data_Ba2Pr4Mg(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   6.934
_cell_length_c   6.934
_cell_angle_alpha   92.974
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.986
_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  0.000  0.453  0.546  1.0
  Ba  Ba1  1  0.000  0.046  0.953  1.0
  Pr  Pr2  1  0.500  0.839  0.339  1.0
  Pr  Pr3  1  0.500  0.680  0.823  1.0
  Pr  Pr4  1  0.500  0.323  0.180  1.0
  Pr  Pr5  1  0.500  0.173  0.673  1.0
  Mg  Mg6  1  0.000  0.771  0.271  1.0
  Cu  Cu7  1  0.000  0.495  0.995  1.0
  Cu  Cu8  1  0.000  0.016  0.516  1.0
  O  O9  1  0.248  0.653  0.153  1.0
  O  O10  1  0.250  0.356  0.856  1.0
  O  O11  1  0.250  0.135  0.353  1.0
  O  O12  1  0.250  0.853  0.635  1.0
  O  O13  1  0.752  0.653  0.153  1.0
  O  O14  1  0.750  0.853  0.635  1.0
  O  O15  1  0.750  0.135  0.353  1.0
  O  O16  1  0.750  0.356  0.856  1.0
  O  O17  1  0.500  0.004  0.992  1.0
  O  O18  1  0.500  0.492  0.504  1.0
[/CIF]
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