The material described by RbBSe3 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to three equivalent Se(1), three equivalent Se(3), and four equivalent Se(2) atoms. B(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) 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 Rb(1) and one B(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one B(1) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to three equivalent Rb(1) and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbBSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.701
_cell_length_b   6.284
_cell_length_c   7.504
_cell_angle_alpha   75.343
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   579.416
_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
  Rb  Rb0  1  0.922  0.290  0.258  1.0
  Rb  Rb1  1  0.422  0.210  0.742  1.0
  Rb  Rb2  1  0.078  0.710  0.742  1.0
  Rb  Rb3  1  0.578  0.790  0.258  1.0
  B  B4  1  0.768  0.310  0.706  1.0
  B  B5  1  0.268  0.190  0.294  1.0
  B  B6  1  0.232  0.690  0.294  1.0
  B  B7  1  0.732  0.810  0.706  1.0
  Se  Se8  1  0.821  0.817  0.940  1.0
  Se  Se9  1  0.321  0.683  0.060  1.0
  Se  Se10  1  0.179  0.183  0.060  1.0
  Se  Se11  1  0.679  0.317  0.940  1.0
  Se  Se12  1  0.592  0.659  0.804  1.0
  Se  Se13  1  0.092  0.841  0.196  1.0
  Se  Se14  1  0.408  0.341  0.196  1.0
  Se  Se15  1  0.908  0.159  0.804  1.0
  Se  Se16  1  0.803  0.620  0.548  1.0
  Se  Se17  1  0.303  0.880  0.452  1.0
  Se  Se18  1  0.197  0.380  0.452  1.0
  Se  Se19  1  0.697  0.120  0.548  1.0
[/CIF]
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The material described by RbBSe3 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to three equivalent Se(1), three equivalent Se(3), and four equivalent Se(2) atoms. B(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) 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 Rb(1) and one B(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one B(1) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to three equivalent Rb(1) and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbBSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.701
_cell_length_b   6.284
_cell_length_c   7.504
_cell_angle_alpha   75.343
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   579.416
_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
  Rb  Rb0  1  0.922  0.290  0.258  1.0
  Rb  Rb1  1  0.422  0.210  0.742  1.0
  Rb  Rb2  1  0.078  0.710  0.742  1.0
  Rb  Rb3  1  0.578  0.790  0.258  1.0
  B  B4  1  0.768  0.310  0.706  1.0
  B  B5  1  0.268  0.190  0.294  1.0
  B  B6  1  0.232  0.690  0.294  1.0
  B  B7  1  0.732  0.810  0.706  1.0
  Se  Se8  1  0.821  0.817  0.940  1.0
  Se  Se9  1  0.321  0.683  0.060  1.0
  Se  Se10  1  0.179  0.183  0.060  1.0
  Se  Se11  1  0.679  0.317  0.940  1.0
  Se  Se12  1  0.592  0.659  0.804  1.0
  Se  Se13  1  0.092  0.841  0.196  1.0
  Se  Se14  1  0.408  0.341  0.196  1.0
  Se  Se15  1  0.908  0.159  0.804  1.0
  Se  Se16  1  0.803  0.620  0.548  1.0
  Se  Se17  1  0.303  0.880  0.452  1.0
  Se  Se18  1  0.197  0.380  0.452  1.0
  Se  Se19  1  0.697  0.120  0.548  1.0
[/CIF]
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