The material structure described by PrCrSe3 crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 9-coordinate geometry to two equivalent Se(1), three equivalent Se(3), and four equivalent Se(2) atoms. Cr(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form edge-sharing CrSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Pr(1) and three equivalent Cr(1) atoms to form distorted SePr2Cr3 trigonal bipyramids that share corners with three equivalent Se(2)Pr4Cr square pyramids, corners with four equivalent Se(1)Pr2Cr3 trigonal bipyramids, edges with four equivalent Se(2)Pr4Cr square pyramids, and edges with two equivalent Se(1)Pr2Cr3 trigonal bipyramids. In the second Se site, Se(2) is bonded to four equivalent Pr(1) and one Cr(1) atom to form distorted SePr4Cr square pyramids that share corners with four equivalent Se(2)Pr4Cr square pyramids, corners with three equivalent Se(1)Pr2Cr3 trigonal bipyramids, edges with four equivalent Se(2)Pr4Cr square pyramids, and edges with four equivalent Se(1)Pr2Cr3 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   8.188
_cell_length_c   13.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.194
_cell_formula_units_Z   4
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  0.250  0.906  0.328  1.0
  Pr  Pr1  1  0.750  0.594  0.828  1.0
  Pr  Pr2  1  0.250  0.406  0.172  1.0
  Pr  Pr3  1  0.750  0.094  0.672  1.0
  Cr  Cr4  1  0.250  0.661  0.551  1.0
  Cr  Cr5  1  0.750  0.839  0.051  1.0
  Cr  Cr6  1  0.250  0.161  0.949  1.0
  Cr  Cr7  1  0.750  0.339  0.449  1.0
  Se  Se8  1  0.750  0.987  0.892  1.0
  Se  Se9  1  0.250  0.013  0.108  1.0
  Se  Se10  1  0.750  0.487  0.608  1.0
  Se  Se11  1  0.250  0.809  0.711  1.0
  Se  Se12  1  0.750  0.691  0.211  1.0
  Se  Se13  1  0.250  0.309  0.789  1.0
  Se  Se14  1  0.750  0.191  0.289  1.0
  Se  Se15  1  0.250  0.658  0.995  1.0
  Se  Se16  1  0.750  0.842  0.495  1.0
  Se  Se17  1  0.250  0.158  0.505  1.0
  Se  Se18  1  0.750  0.342  0.005  1.0
  Se  Se19  1  0.250  0.513  0.392  1.0
[/CIF]
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The material structure described by PrCrSe3 crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 9-coordinate geometry to two equivalent Se(1), three equivalent Se(3), and four equivalent Se(2) atoms. Cr(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form edge-sharing CrSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Pr(1) and three equivalent Cr(1) atoms to form distorted SePr2Cr3 trigonal bipyramids that share corners with three equivalent Se(2)Pr4Cr square pyramids, corners with four equivalent Se(1)Pr2Cr3 trigonal bipyramids, edges with four equivalent Se(2)Pr4Cr square pyramids, and edges with two equivalent Se(1)Pr2Cr3 trigonal bipyramids. In the second Se site, Se(2) is bonded to four equivalent Pr(1) and one Cr(1) atom to form distorted SePr4Cr square pyramids that share corners with four equivalent Se(2)Pr4Cr square pyramids, corners with three equivalent Se(1)Pr2Cr3 trigonal bipyramids, edges with four equivalent Se(2)Pr4Cr square pyramids, and edges with four equivalent Se(1)Pr2Cr3 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   8.188
_cell_length_c   13.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.194
_cell_formula_units_Z   4
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  0.250  0.906  0.328  1.0
  Pr  Pr1  1  0.750  0.594  0.828  1.0
  Pr  Pr2  1  0.250  0.406  0.172  1.0
  Pr  Pr3  1  0.750  0.094  0.672  1.0
  Cr  Cr4  1  0.250  0.661  0.551  1.0
  Cr  Cr5  1  0.750  0.839  0.051  1.0
  Cr  Cr6  1  0.250  0.161  0.949  1.0
  Cr  Cr7  1  0.750  0.339  0.449  1.0
  Se  Se8  1  0.750  0.987  0.892  1.0
  Se  Se9  1  0.250  0.013  0.108  1.0
  Se  Se10  1  0.750  0.487  0.608  1.0
  Se  Se11  1  0.250  0.809  0.711  1.0
  Se  Se12  1  0.750  0.691  0.211  1.0
  Se  Se13  1  0.250  0.309  0.789  1.0
  Se  Se14  1  0.750  0.191  0.289  1.0
  Se  Se15  1  0.250  0.658  0.995  1.0
  Se  Se16  1  0.750  0.842  0.495  1.0
  Se  Se17  1  0.250  0.158  0.505  1.0
  Se  Se18  1  0.750  0.342  0.005  1.0
  Se  Se19  1  0.250  0.513  0.392  1.0
[/CIF]
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