The crystal structure described by CsBSe3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Se(1), four equivalent Se(2), and four equivalent Se(3) atoms. B(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form corner-sharing BSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to four equivalent Cs(1) and two equivalent B(1) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one B(1) atom. is represented by the CIF card [CIF]
data_CsBSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.207
_cell_length_b   7.703
_cell_length_c   12.958
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.824
_symmetry_Int_Tables_number   1
_cell_volume   593.010
_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
  Cs  Cs0  1  0.787  0.740  0.578  1.0
  Cs  Cs1  1  0.213  0.260  0.422  1.0
  Cs  Cs2  1  0.713  0.260  0.078  1.0
  Cs  Cs3  1  0.287  0.740  0.922  1.0
  B  B4  1  0.843  0.295  0.731  1.0
  B  B5  1  0.343  0.295  0.769  1.0
  B  B6  1  0.657  0.705  0.231  1.0
  B  B7  1  0.157  0.705  0.269  1.0
  Se  Se8  1  0.338  0.065  0.682  1.0
  Se  Se9  1  0.164  0.448  0.696  1.0
  Se  Se10  1  0.319  0.799  0.405  1.0
  Se  Se11  1  0.819  0.799  0.095  1.0
  Se  Se12  1  0.664  0.448  0.804  1.0
  Se  Se13  1  0.838  0.065  0.818  1.0
  Se  Se14  1  0.836  0.552  0.304  1.0
  Se  Se15  1  0.181  0.201  0.905  1.0
  Se  Se16  1  0.336  0.552  0.196  1.0
  Se  Se17  1  0.662  0.935  0.318  1.0
  Se  Se18  1  0.162  0.935  0.182  1.0
  Se  Se19  1  0.681  0.201  0.595  1.0
[/CIF]
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The crystal structure described by CsBSe3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Se(1), four equivalent Se(2), and four equivalent Se(3) atoms. B(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form corner-sharing BSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to four equivalent Cs(1) and two equivalent B(1) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one B(1) atom. is represented by the CIF card [CIF]
data_CsBSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.207
_cell_length_b   7.703
_cell_length_c   12.958
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.824
_symmetry_Int_Tables_number   1
_cell_volume   593.010
_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
  Cs  Cs0  1  0.787  0.740  0.578  1.0
  Cs  Cs1  1  0.213  0.260  0.422  1.0
  Cs  Cs2  1  0.713  0.260  0.078  1.0
  Cs  Cs3  1  0.287  0.740  0.922  1.0
  B  B4  1  0.843  0.295  0.731  1.0
  B  B5  1  0.343  0.295  0.769  1.0
  B  B6  1  0.657  0.705  0.231  1.0
  B  B7  1  0.157  0.705  0.269  1.0
  Se  Se8  1  0.338  0.065  0.682  1.0
  Se  Se9  1  0.164  0.448  0.696  1.0
  Se  Se10  1  0.319  0.799  0.405  1.0
  Se  Se11  1  0.819  0.799  0.095  1.0
  Se  Se12  1  0.664  0.448  0.804  1.0
  Se  Se13  1  0.838  0.065  0.818  1.0
  Se  Se14  1  0.836  0.552  0.304  1.0
  Se  Se15  1  0.181  0.201  0.905  1.0
  Se  Se16  1  0.336  0.552  0.196  1.0
  Se  Se17  1  0.662  0.935  0.318  1.0
  Se  Se18  1  0.162  0.935  0.182  1.0
  Se  Se19  1  0.681  0.201  0.595  1.0
[/CIF]
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