The material described by Pr(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Pr(1) is bonded in a body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Pr(1) and three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded to one Pr(1) and four equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SePrMo4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.839
_cell_length_b   6.839
_cell_length_c   6.839
_cell_angle_alpha   88.922
_cell_angle_beta   88.922
_cell_angle_gamma   88.922
_symmetry_Int_Tables_number   1
_cell_volume   319.690
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.763  0.578  0.439  1.0
  Mo  Mo2  1  0.439  0.763  0.578  1.0
  Mo  Mo3  1  0.578  0.439  0.763  1.0
  Mo  Mo4  1  0.237  0.422  0.561  1.0
  Mo  Mo5  1  0.561  0.237  0.422  1.0
  Mo  Mo6  1  0.422  0.561  0.237  1.0
  Se  Se7  1  0.759  0.759  0.759  1.0
  Se  Se8  1  0.241  0.241  0.241  1.0
  Se  Se9  1  0.248  0.622  0.879  1.0
  Se  Se10  1  0.879  0.248  0.622  1.0
  Se  Se11  1  0.622  0.879  0.248  1.0
  Se  Se12  1  0.752  0.378  0.121  1.0
  Se  Se13  1  0.121  0.752  0.378  1.0
  Se  Se14  1  0.378  0.121  0.752  1.0
[/CIF]
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The material described by Pr(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Pr(1) is bonded in a body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Pr(1) and three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded to one Pr(1) and four equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SePrMo4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.839
_cell_length_b   6.839
_cell_length_c   6.839
_cell_angle_alpha   88.922
_cell_angle_beta   88.922
_cell_angle_gamma   88.922
_symmetry_Int_Tables_number   1
_cell_volume   319.690
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.763  0.578  0.439  1.0
  Mo  Mo2  1  0.439  0.763  0.578  1.0
  Mo  Mo3  1  0.578  0.439  0.763  1.0
  Mo  Mo4  1  0.237  0.422  0.561  1.0
  Mo  Mo5  1  0.561  0.237  0.422  1.0
  Mo  Mo6  1  0.422  0.561  0.237  1.0
  Se  Se7  1  0.759  0.759  0.759  1.0
  Se  Se8  1  0.241  0.241  0.241  1.0
  Se  Se9  1  0.248  0.622  0.879  1.0
  Se  Se10  1  0.879  0.248  0.622  1.0
  Se  Se11  1  0.622  0.879  0.248  1.0
  Se  Se12  1  0.752  0.378  0.121  1.0
  Se  Se13  1  0.121  0.752  0.378  1.0
  Se  Se14  1  0.378  0.121  0.752  1.0
[/CIF]
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