The material described by UPr2Se4 crystallizes in the tetragonal I-42d space group. U(1) is bonded to eight equivalent Se(1) atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent U(1)Se8 hexagonal bipyramids, and faces with eight equivalent Pr(1)Se8 hexagonal bipyramids. Pr(1) is bonded to eight equivalent Se(1) atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent U(1)Se8 hexagonal bipyramids, corners with four equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent Pr(1)Se8 hexagonal bipyramids, faces with four equivalent U(1)Se8 hexagonal bipyramids, and faces with four equivalent Pr(1)Se8 hexagonal bipyramids. Se(1) is bonded to two equivalent U(1) and four equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing SePr4U2 octahedra. The corner-sharing octahedral tilt angles range from 15-50°. is represented by the CIF card [CIF]
data_Pr2USe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.708
_cell_length_b   7.708
_cell_length_c   7.708
_cell_angle_alpha   109.339
_cell_angle_beta   109.339
_cell_angle_gamma   109.736
_symmetry_Int_Tables_number   1
_cell_volume   352.470
_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  0.499  0.875  0.124  1.0
  Pr  Pr1  1  0.751  0.375  0.876  1.0
  Pr  Pr2  1  0.125  0.249  0.624  1.0
  Pr  Pr3  1  0.625  0.501  0.376  1.0
  U  U4  1  0.250  0.750  0.500  1.0
  U  U5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.030  0.631  0.751  1.0
  Se  Se7  1  0.529  0.630  0.749  1.0
  Se  Se8  1  0.881  0.780  0.251  1.0
  Se  Se9  1  0.369  0.120  0.399  1.0
  Se  Se10  1  0.721  0.970  0.601  1.0
  Se  Se11  1  0.880  0.279  0.249  1.0
  Se  Se12  1  0.370  0.119  0.899  1.0
  Se  Se13  1  0.220  0.471  0.101  1.0
[/CIF]
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The material described by UPr2Se4 crystallizes in the tetragonal I-42d space group. U(1) is bonded to eight equivalent Se(1) atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent U(1)Se8 hexagonal bipyramids, and faces with eight equivalent Pr(1)Se8 hexagonal bipyramids. Pr(1) is bonded to eight equivalent Se(1) atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent U(1)Se8 hexagonal bipyramids, corners with four equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent Pr(1)Se8 hexagonal bipyramids, faces with four equivalent U(1)Se8 hexagonal bipyramids, and faces with four equivalent Pr(1)Se8 hexagonal bipyramids. Se(1) is bonded to two equivalent U(1) and four equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing SePr4U2 octahedra. The corner-sharing octahedral tilt angles range from 15-50°. is represented by the CIF card [CIF]
data_Pr2USe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.708
_cell_length_b   7.708
_cell_length_c   7.708
_cell_angle_alpha   109.339
_cell_angle_beta   109.339
_cell_angle_gamma   109.736
_symmetry_Int_Tables_number   1
_cell_volume   352.470
_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  0.499  0.875  0.124  1.0
  Pr  Pr1  1  0.751  0.375  0.876  1.0
  Pr  Pr2  1  0.125  0.249  0.624  1.0
  Pr  Pr3  1  0.625  0.501  0.376  1.0
  U  U4  1  0.250  0.750  0.500  1.0
  U  U5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.030  0.631  0.751  1.0
  Se  Se7  1  0.529  0.630  0.749  1.0
  Se  Se8  1  0.881  0.780  0.251  1.0
  Se  Se9  1  0.369  0.120  0.399  1.0
  Se  Se10  1  0.721  0.970  0.601  1.0
  Se  Se11  1  0.880  0.279  0.249  1.0
  Se  Se12  1  0.370  0.119  0.899  1.0
  Se  Se13  1  0.220  0.471  0.101  1.0
[/CIF]
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