The material described by Ba2MgPr(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(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Pr(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 to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(4) and three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Cu(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OBa2Pr2Cu2 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 Pr(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba2PrMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.774
_cell_length_b   4.047
_cell_length_c   15.023
_cell_angle_alpha   96.872
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.827
_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  0.385  0.749  1.0
  Ba  Ba1  1  0.500  0.615  0.251  1.0
  Pr  Pr2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.947  0.884  1.0
  Cu  Cu5  1  0.000  0.053  0.116  1.0
  Cu  Cu6  1  0.000  0.839  0.588  1.0
  Cu  Cu7  1  0.000  0.161  0.412  1.0
  O  O8  1  0.000  0.292  0.551  1.0
  O  O9  1  0.000  0.708  0.449  1.0
  O  O10  1  0.000  0.450  0.892  1.0
  O  O11  1  0.000  0.550  0.108  1.0
  O  O12  1  0.500  0.953  0.897  1.0
  O  O13  1  0.500  0.047  0.103  1.0
  O  O14  1  0.000  0.872  0.712  1.0
  O  O15  1  0.000  0.128  0.288  1.0
[/CIF]
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The material described by Ba2MgPr(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(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Pr(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 to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(4) and three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Cu(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OBa2Pr2Cu2 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 Pr(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba2PrMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.774
_cell_length_b   4.047
_cell_length_c   15.023
_cell_angle_alpha   96.872
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.827
_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  0.385  0.749  1.0
  Ba  Ba1  1  0.500  0.615  0.251  1.0
  Pr  Pr2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.947  0.884  1.0
  Cu  Cu5  1  0.000  0.053  0.116  1.0
  Cu  Cu6  1  0.000  0.839  0.588  1.0
  Cu  Cu7  1  0.000  0.161  0.412  1.0
  O  O8  1  0.000  0.292  0.551  1.0
  O  O9  1  0.000  0.708  0.449  1.0
  O  O10  1  0.000  0.450  0.892  1.0
  O  O11  1  0.000  0.550  0.108  1.0
  O  O12  1  0.500  0.953  0.897  1.0
  O  O13  1  0.500  0.047  0.103  1.0
  O  O14  1  0.000  0.872  0.712  1.0
  O  O15  1  0.000  0.128  0.288  1.0
[/CIF]
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