The crystal structure described by Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded to eight equivalent Se(2) atoms to form face-sharing CsSe8 hexagonal bipyramids. Th(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Th(1), and two equivalent Se(2) atoms. In the second Se site, Se(1) is bonded to four equivalent Th(1) atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra. is represented by the CIF file [CIF]
data_Cs(ThSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.666
_cell_length_b   12.666
_cell_length_c   12.666
_cell_angle_alpha   160.738
_cell_angle_beta   154.645
_cell_angle_gamma   32.038
_symmetry_Int_Tables_number   1
_cell_volume   286.851
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.000  0.500  1.0
  Th  Th1  1  0.684  0.184  0.500  1.0
  Th  Th2  1  0.316  0.816  0.500  1.0
  Se  Se3  1  0.770  0.770  1.000  1.0
  Se  Se4  1  0.230  0.230  1.000  1.0
  Se  Se5  1  0.863  0.616  0.248  1.0
  Se  Se6  1  0.137  0.384  0.752  1.0
  Se  Se7  1  0.632  0.384  0.248  1.0
  Se  Se8  1  0.368  0.616  0.752  1.0
[/CIF]
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The crystal structure described by Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded to eight equivalent Se(2) atoms to form face-sharing CsSe8 hexagonal bipyramids. Th(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Th(1), and two equivalent Se(2) atoms. In the second Se site, Se(1) is bonded to four equivalent Th(1) atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra. is represented by the CIF file [CIF]
data_Cs(ThSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.666
_cell_length_b   12.666
_cell_length_c   12.666
_cell_angle_alpha   160.738
_cell_angle_beta   154.645
_cell_angle_gamma   32.038
_symmetry_Int_Tables_number   1
_cell_volume   286.851
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.000  0.500  1.0
  Th  Th1  1  0.684  0.184  0.500  1.0
  Th  Th2  1  0.316  0.816  0.500  1.0
  Se  Se3  1  0.770  0.770  1.000  1.0
  Se  Se4  1  0.230  0.230  1.000  1.0
  Se  Se5  1  0.863  0.616  0.248  1.0
  Se  Se6  1  0.137  0.384  0.752  1.0
  Se  Se7  1  0.632  0.384  0.248  1.0
  Se  Se8  1  0.368  0.616  0.752  1.0
[/CIF]
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