The material structure described by Pr5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to six equivalent Bi(1) atoms. In the second Pr site, Pr(2) is bonded to two equivalent Cu(1) and five equivalent Bi(1) atoms to form a mixture of distorted edge, corner, and face-sharing PrCu2Bi5 pentagonal bipyramids. Cu(1) is bonded to six equivalent Pr(2) atoms to form face-sharing CuPr6 octahedra. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Pr(1) and five equivalent Pr(2) atoms. is represented by the CIF file [CIF]
data_Pr5CuBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.695
_cell_length_b   9.695
_cell_length_c   6.644
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   540.827
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.667  0.333  0.000  1.0
  Pr  Pr1  1  0.333  0.667  0.000  1.0
  Pr  Pr2  1  0.333  0.667  0.500  1.0
  Pr  Pr3  1  0.667  0.333  0.500  1.0
  Pr  Pr4  1  0.742  0.742  0.750  1.0
  Pr  Pr5  1  0.258  0.000  0.750  1.0
  Pr  Pr6  1  0.000  0.258  0.750  1.0
  Pr  Pr7  1  0.258  0.258  0.250  1.0
  Pr  Pr8  1  0.742  0.000  0.250  1.0
  Pr  Pr9  1  0.000  0.742  0.250  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  Bi  Bi12  1  0.385  0.385  0.750  1.0
  Bi  Bi13  1  0.615  0.000  0.750  1.0
  Bi  Bi14  1  0.000  0.615  0.750  1.0
  Bi  Bi15  1  0.615  0.615  0.250  1.0
  Bi  Bi16  1  0.385  0.000  0.250  1.0
  Bi  Bi17  1  0.000  0.385  0.250  1.0
[/CIF]
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The material structure described by Pr5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to six equivalent Bi(1) atoms. In the second Pr site, Pr(2) is bonded to two equivalent Cu(1) and five equivalent Bi(1) atoms to form a mixture of distorted edge, corner, and face-sharing PrCu2Bi5 pentagonal bipyramids. Cu(1) is bonded to six equivalent Pr(2) atoms to form face-sharing CuPr6 octahedra. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Pr(1) and five equivalent Pr(2) atoms. is represented by the CIF file [CIF]
data_Pr5CuBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.695
_cell_length_b   9.695
_cell_length_c   6.644
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   540.827
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.667  0.333  0.000  1.0
  Pr  Pr1  1  0.333  0.667  0.000  1.0
  Pr  Pr2  1  0.333  0.667  0.500  1.0
  Pr  Pr3  1  0.667  0.333  0.500  1.0
  Pr  Pr4  1  0.742  0.742  0.750  1.0
  Pr  Pr5  1  0.258  0.000  0.750  1.0
  Pr  Pr6  1  0.000  0.258  0.750  1.0
  Pr  Pr7  1  0.258  0.258  0.250  1.0
  Pr  Pr8  1  0.742  0.000  0.250  1.0
  Pr  Pr9  1  0.000  0.742  0.250  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  Bi  Bi12  1  0.385  0.385  0.750  1.0
  Bi  Bi13  1  0.615  0.000  0.750  1.0
  Bi  Bi14  1  0.000  0.615  0.750  1.0
  Bi  Bi15  1  0.615  0.615  0.250  1.0
  Bi  Bi16  1  0.385  0.000  0.250  1.0
  Bi  Bi17  1  0.000  0.385  0.250  1.0
[/CIF]
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