The crystal structure described by PrYbSe3 crystallizes in the orthorhombic Cmcm space group. Yb(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 68°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Yb(1) and two equivalent Pr(1) atoms to form SeYb2Pr2 tetrahedra that share corners with eight equivalent Se(2)Yb2Pr3 square pyramids, corners with four equivalent Se(1)Yb2Pr2 tetrahedra, and edges with six equivalent Se(2)Yb2Pr3 square pyramids. In the second Se site, Se(2) is bonded to two equivalent Yb(1) and three equivalent Pr(1) atoms to form distorted SeYb2Pr3 square pyramids that share corners with nine equivalent Se(2)Yb2Pr3 square pyramids, corners with four equivalent Se(1)Yb2Pr2 tetrahedra, edges with six equivalent Se(2)Yb2Pr3 square pyramids, and edges with three equivalent Se(1)Yb2Pr2 tetrahedra. is represented by the CIF card [CIF]
data_YbPrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.145
_cell_length_b   7.557
_cell_length_c   9.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.919
_symmetry_Int_Tables_number   1
_cell_volume   280.198
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Yb  Yb1  1  0.000  0.000  0.500  1.0
  Pr  Pr2  1  0.751  0.502  0.750  1.0
  Pr  Pr3  1  0.249  0.498  0.250  1.0
  Se  Se4  1  0.891  0.782  0.250  1.0
  Se  Se5  1  0.109  0.218  0.750  1.0
  Se  Se6  1  0.359  0.719  0.575  1.0
  Se  Se7  1  0.641  0.281  0.425  1.0
  Se  Se8  1  0.359  0.719  0.925  1.0
  Se  Se9  1  0.641  0.281  0.075  1.0
[/CIF]
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The crystal structure described by PrYbSe3 crystallizes in the orthorhombic Cmcm space group. Yb(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 68°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Yb(1) and two equivalent Pr(1) atoms to form SeYb2Pr2 tetrahedra that share corners with eight equivalent Se(2)Yb2Pr3 square pyramids, corners with four equivalent Se(1)Yb2Pr2 tetrahedra, and edges with six equivalent Se(2)Yb2Pr3 square pyramids. In the second Se site, Se(2) is bonded to two equivalent Yb(1) and three equivalent Pr(1) atoms to form distorted SeYb2Pr3 square pyramids that share corners with nine equivalent Se(2)Yb2Pr3 square pyramids, corners with four equivalent Se(1)Yb2Pr2 tetrahedra, edges with six equivalent Se(2)Yb2Pr3 square pyramids, and edges with three equivalent Se(1)Yb2Pr2 tetrahedra. is represented by the CIF card [CIF]
data_YbPrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.145
_cell_length_b   7.557
_cell_length_c   9.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.919
_symmetry_Int_Tables_number   1
_cell_volume   280.198
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Yb  Yb1  1  0.000  0.000  0.500  1.0
  Pr  Pr2  1  0.751  0.502  0.750  1.0
  Pr  Pr3  1  0.249  0.498  0.250  1.0
  Se  Se4  1  0.891  0.782  0.250  1.0
  Se  Se5  1  0.109  0.218  0.750  1.0
  Se  Se6  1  0.359  0.719  0.575  1.0
  Se  Se7  1  0.641  0.281  0.425  1.0
  Se  Se8  1  0.359  0.719  0.925  1.0
  Se  Se9  1  0.641  0.281  0.075  1.0
[/CIF]
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