The crystal structure described by ThCrSe3 crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Th(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SeTh2Cr2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_ThCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.519
_cell_length_b   7.754
_cell_length_c   9.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.955
_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
  Th  Th0  1  0.443  0.879  0.250  1.0
  Th  Th1  1  0.057  0.379  0.250  1.0
  Th  Th2  1  0.557  0.121  0.750  1.0
  Th  Th3  1  0.943  0.621  0.750  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.500  0.500  0.500  1.0
  Cr  Cr7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.641  0.541  0.250  1.0
  Se  Se9  1  0.859  0.041  0.250  1.0
  Se  Se10  1  0.359  0.459  0.750  1.0
  Se  Se11  1  0.141  0.959  0.750  1.0
  Se  Se12  1  0.668  0.828  0.556  1.0
  Se  Se13  1  0.832  0.328  0.944  1.0
  Se  Se14  1  0.332  0.172  0.056  1.0
  Se  Se15  1  0.168  0.672  0.444  1.0
  Se  Se16  1  0.332  0.172  0.444  1.0
  Se  Se17  1  0.168  0.672  0.056  1.0
  Se  Se18  1  0.668  0.828  0.944  1.0
  Se  Se19  1  0.832  0.328  0.556  1.0
[/CIF]
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The crystal structure described by ThCrSe3 crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Th(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SeTh2Cr2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_ThCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.519
_cell_length_b   7.754
_cell_length_c   9.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.955
_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
  Th  Th0  1  0.443  0.879  0.250  1.0
  Th  Th1  1  0.057  0.379  0.250  1.0
  Th  Th2  1  0.557  0.121  0.750  1.0
  Th  Th3  1  0.943  0.621  0.750  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.500  0.500  0.500  1.0
  Cr  Cr7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.641  0.541  0.250  1.0
  Se  Se9  1  0.859  0.041  0.250  1.0
  Se  Se10  1  0.359  0.459  0.750  1.0
  Se  Se11  1  0.141  0.959  0.750  1.0
  Se  Se12  1  0.668  0.828  0.556  1.0
  Se  Se13  1  0.832  0.328  0.944  1.0
  Se  Se14  1  0.332  0.172  0.056  1.0
  Se  Se15  1  0.168  0.672  0.444  1.0
  Se  Se16  1  0.332  0.172  0.444  1.0
  Se  Se17  1  0.168  0.672  0.056  1.0
  Se  Se18  1  0.668  0.828  0.944  1.0
  Se  Se19  1  0.832  0.328  0.556  1.0
[/CIF]
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