The compound described by Ba(PrSe2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Pr(1) is bonded to eight equivalent Se(1) atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. Se(1) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeBa2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 16-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(PrSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.016
_cell_length_b   8.016
_cell_length_c   8.016
_cell_angle_alpha   109.385
_cell_angle_beta   109.384
_cell_angle_gamma   109.645
_symmetry_Int_Tables_number   1
_cell_volume   396.496
_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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  1.000  1.000  0.000  1.0
  Pr  Pr2  1  0.748  0.375  0.874  1.0
  Pr  Pr3  1  0.625  0.499  0.374  1.0
  Pr  Pr4  1  0.501  0.875  0.126  1.0
  Pr  Pr5  1  0.125  0.252  0.626  1.0
  Se  Se6  1  0.390  0.144  0.908  1.0
  Se  Se7  1  0.732  0.986  0.592  1.0
  Se  Se8  1  0.518  0.610  0.754  1.0
  Se  Se9  1  0.236  0.482  0.092  1.0
  Se  Se10  1  0.394  0.140  0.408  1.0
  Se  Se11  1  0.860  0.268  0.254  1.0
  Se  Se12  1  0.014  0.606  0.746  1.0
  Se  Se13  1  0.856  0.764  0.246  1.0
[/CIF]
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The compound described by Ba(PrSe2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Pr(1) is bonded to eight equivalent Se(1) atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. Se(1) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeBa2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 16-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(PrSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.016
_cell_length_b   8.016
_cell_length_c   8.016
_cell_angle_alpha   109.385
_cell_angle_beta   109.384
_cell_angle_gamma   109.645
_symmetry_Int_Tables_number   1
_cell_volume   396.496
_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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  1.000  1.000  0.000  1.0
  Pr  Pr2  1  0.748  0.375  0.874  1.0
  Pr  Pr3  1  0.625  0.499  0.374  1.0
  Pr  Pr4  1  0.501  0.875  0.126  1.0
  Pr  Pr5  1  0.125  0.252  0.626  1.0
  Se  Se6  1  0.390  0.144  0.908  1.0
  Se  Se7  1  0.732  0.986  0.592  1.0
  Se  Se8  1  0.518  0.610  0.754  1.0
  Se  Se9  1  0.236  0.482  0.092  1.0
  Se  Se10  1  0.394  0.140  0.408  1.0
  Se  Se11  1  0.860  0.268  0.254  1.0
  Se  Se12  1  0.014  0.606  0.746  1.0
  Se  Se13  1  0.856  0.764  0.246  1.0
[/CIF]
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